Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9904. 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 05-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine gfprint pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=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=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40577 0.44712 -1.17765 C -1.41994 -0.00328 -0.38972 C -0.77545 0.80099 0.68213 C -1.11492 2.06914 0.95755 H -2.8251 1.44089 -1.09788 C -0.90465 -1.39121 -0.53588 C 0.27032 0.09736 1.45666 H -1.8775 2.6147 0.42241 C 0.21656 -1.28283 1.58563 C -0.39547 -2.05556 0.57743 H 0.74654 -1.78401 2.39617 H -0.33215 -3.1379 0.60057 H -2.86221 -0.14375 -1.95885 H -0.64451 2.65346 1.73458 O 1.88439 1.51004 -0.63219 S 1.61993 0.12202 -0.43772 O 0.79408 -0.81559 -1.21504 H 0.8214 0.69882 2.18028 H -1.19718 -1.94054 -1.43281 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 -2.405769 0.447124 -1.177651 2 6 0 -1.419938 -0.003279 -0.389721 3 6 0 -0.775453 0.800990 0.682128 4 6 0 -1.114917 2.069142 0.957549 5 1 0 -2.825096 1.440892 -1.097876 6 6 0 -0.904650 -1.391205 -0.535882 7 6 0 0.270317 0.097360 1.456664 8 1 0 -1.877501 2.614698 0.422410 9 6 0 0.216561 -1.282833 1.585629 10 6 0 -0.395470 -2.055558 0.577425 11 1 0 0.746538 -1.784010 2.396165 12 1 0 -0.332154 -3.137900 0.600572 13 1 0 -2.862214 -0.143752 -1.958848 14 1 0 -0.644512 2.653458 1.734576 15 8 0 1.884390 1.510038 -0.632193 16 16 0 1.619931 0.122020 -0.437716 17 8 0 0.794077 -0.815593 -1.215040 18 1 0 0.821399 0.698823 2.180279 19 1 0 -1.197176 -1.940543 -1.432814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339985 0.000000 3 C 2.498385 1.486967 0.000000 4 C 2.975957 2.490603 1.341381 0.000000 5 H 1.081561 2.135786 2.789072 2.746667 0.000000 6 C 2.458593 1.487691 2.511167 3.774725 3.467668 7 C 3.771391 2.505240 1.479404 2.460877 4.232297 8 H 2.745476 2.778979 2.138107 1.079602 2.141734 9 C 4.183908 2.866600 2.478452 3.661018 4.885852 10 C 3.658553 2.489328 2.883612 4.204194 4.575465 11 H 5.261859 3.952946 3.454939 4.514578 5.946838 12 H 4.507145 3.462630 3.964596 5.277636 5.483140 13 H 1.080623 2.135896 3.495978 4.056516 1.803815 14 H 4.055983 3.488864 2.134580 1.080036 3.774659 15 O 4.453400 3.642459 3.050402 3.440308 4.732959 16 S 4.106027 3.042829 2.730003 3.635580 4.683321 17 O 3.440184 2.498573 2.945507 4.084862 4.266599 18 H 4.664082 3.481586 2.191992 2.668738 4.959223 19 H 2.688263 2.211483 3.488099 4.668852 3.767812 6 7 8 9 10 6 C 0.000000 7 C 2.750748 0.000000 8 H 4.232260 3.466957 0.000000 9 C 2.402013 1.387247 4.574814 0.000000 10 C 1.392868 2.418965 4.902218 1.410022 0.000000 11 H 3.387863 2.156154 5.489073 1.090423 2.164656 12 H 2.161070 3.400408 5.959213 2.170875 1.084439 13 H 2.722688 4.640755 3.774797 4.831116 4.021506 14 H 4.645638 2.729063 1.800984 4.032123 4.855497 15 O 4.025572 2.994030 4.060084 3.937070 4.401637 16 S 2.944995 2.326100 4.380102 2.834958 3.135953 17 O 1.917879 2.871552 4.646016 2.897514 2.483036 18 H 3.837316 1.090444 3.747631 2.155551 3.411235 19 H 1.091710 3.828272 4.965372 3.397386 2.167261 11 12 13 14 15 11 H 0.000000 12 H 2.494143 0.000000 13 H 5.888945 4.681534 0.000000 14 H 4.697216 5.909599 5.136533 0.000000 15 O 4.616970 5.294913 5.198585 3.647513 0.000000 16 S 3.525145 3.939004 4.740686 4.031716 1.426308 17 O 3.739103 3.155622 3.791185 4.775363 2.633829 18 H 2.493325 4.306577 5.604579 2.483575 3.114164 19 H 4.296930 2.513282 2.505498 5.607374 4.695056 16 17 18 19 16 S 0.000000 17 O 1.471525 0.000000 18 H 2.797187 3.717848 0.000000 19 H 3.630493 2.297396 4.908700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955800 1.1016377 0.9363826 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.546244548986 0.844941907440 -2.225437870119 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 -2.683293945677 -0.006196411990 -0.736465958234 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 -1.465393798925 1.513651735180 1.289035107573 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 -2.106887790898 3.910111710051 1.809505368819 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 H5 Shell 5 S 6 bf 17 - 17 -5.338657739111 2.722891267066 -2.074684967868 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 C6 Shell 6 SP 6 bf 18 - 21 -1.709540746115 -2.628996444701 -1.012670219543 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 C7 Shell 7 SP 6 bf 22 - 25 0.510825099063 0.183983736298 2.752696027634 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 H8 Shell 8 S 6 bf 26 - 26 -3.547962704219 4.941063140204 0.798239215792 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 C9 Shell 9 SP 6 bf 27 - 30 0.409240981064 -2.424203044228 2.996404558361 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 C10 Shell 10 SP 6 bf 31 - 34 -0.747329993772 -3.884441670262 1.091175112281 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 H11 Shell 11 S 6 bf 35 - 35 1.410752367792 -3.371290318329 4.528095619206 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 H12 Shell 12 S 6 bf 36 - 36 -0.627680093942 -5.929771632382 1.134916603079 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.408800593711 -0.271651911055 -3.701686255951 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 -1.217951169358 5.014308925114 3.277873596676 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 O15 Shell 15 SP 6 bf 39 - 42 3.560981027548 2.853558270250 -1.194671633127 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 S16 Shell 16 SPD 6 bf 43 - 51 3.061225944172 0.230584382735 -0.827163363982 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 O17 Shell 17 SP 6 bf 52 - 55 1.500588058423 -1.541247405899 -2.296092840501 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.552219155826 1.320584085362 4.120130203282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.262334772864 -3.667094819088 -2.707626059364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5547892647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540403469E-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 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36912 -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 0.15208 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 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32660 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 0.02795 -0.12918 -0.14401 -0.36936 0.27126 2 1PX 0.01888 -0.05784 -0.04952 -0.08637 0.05892 3 1PY -0.00558 0.02882 0.01941 0.01332 -0.08020 4 1PZ 0.01251 -0.04588 -0.04693 -0.07867 0.02172 5 2 C 1S 0.09642 -0.29671 -0.24433 -0.34320 0.25810 6 1PX 0.03862 -0.04825 0.00090 0.09980 -0.08193 7 1PY -0.00442 0.03581 -0.00903 -0.13133 -0.13766 8 1PZ 0.01846 -0.03498 -0.02841 0.05441 -0.14810 9 3 C 1S 0.12208 -0.26232 -0.25376 -0.26373 -0.35628 10 1PX 0.03357 -0.00488 0.00989 0.11108 -0.06808 11 1PY -0.03010 0.07159 0.01764 -0.11343 -0.12597 12 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13449 13 4 C 1S 0.04182 -0.10383 -0.14568 -0.28329 -0.36013 14 1PX 0.01339 -0.01269 -0.01483 0.00358 -0.05863 15 1PY -0.02799 0.06516 0.07024 0.08499 0.10818 16 1PZ -0.00763 0.01554 0.01748 0.04932 -0.00811 17 5 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07425 18 6 C 1S 0.08533 -0.30689 -0.16306 0.07356 0.37935 19 1PX 0.02479 -0.03353 0.03788 0.08466 -0.03943 20 1PY 0.03187 -0.05138 -0.02831 -0.11768 0.01504 21 1PZ 0.02667 -0.07936 -0.05412 0.10503 0.00062 22 7 C 1S 0.13612 -0.25192 -0.18785 0.16743 -0.33903 23 1PX -0.00152 0.06308 0.05363 0.03930 0.04862 24 1PY -0.01138 0.07120 0.01113 -0.16977 -0.05829 25 1PZ -0.05514 0.04925 0.02276 0.03358 0.00314 26 8 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 27 9 C 1S 0.09749 -0.28303 -0.16293 0.39603 -0.11299 28 1PX -0.00427 0.03993 0.03122 -0.01928 -0.03170 29 1PY 0.03262 -0.04339 -0.03447 -0.00730 -0.12224 30 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04832 31 10 C 1S 0.07803 -0.28541 -0.14944 0.33858 0.18677 32 1PX 0.00908 -0.00763 0.01281 0.05067 -0.06065 33 1PY 0.04381 -0.11363 -0.05613 0.06450 0.01347 34 1PZ -0.00471 0.01954 -0.00359 0.05450 -0.11476 35 11 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04956 36 12 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07646 37 13 H 1S 0.00801 -0.04389 -0.04803 -0.13011 0.12842 38 14 H 1S 0.01455 -0.03217 -0.04942 -0.09149 -0.15499 39 15 O 1S 0.47371 0.42963 -0.33874 0.05215 0.09466 40 1PX -0.07208 -0.01599 0.00636 0.00252 0.00486 41 1PY -0.25709 -0.15230 0.07579 -0.01190 -0.02037 42 1PZ 0.02068 0.02006 -0.03884 0.01026 -0.00906 43 16 S 1S 0.61124 0.09343 0.11897 -0.00070 -0.01373 44 1PX -0.10417 0.14140 -0.14553 0.02207 0.02979 45 1PY 0.13472 0.27093 -0.30277 0.02924 0.03418 46 1PZ -0.12863 -0.01756 -0.14970 0.05175 -0.03986 47 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 48 1D+1 0.02007 -0.00940 0.03639 -0.00886 0.00191 49 1D-1 0.01504 -0.02115 0.04633 -0.00977 -0.00682 50 1D+2 -0.05942 -0.04307 0.01946 -0.00414 -0.00795 51 1D-2 0.05845 0.00230 0.02860 -0.00222 0.00452 52 17 O 1S 0.37401 -0.27273 0.59729 -0.10083 0.01970 53 1PX 0.09402 0.01973 0.13309 -0.02329 -0.05900 54 1PY 0.16049 -0.01288 0.12024 -0.03724 -0.02312 55 1PZ 0.11541 -0.08211 0.09269 0.00980 0.00277 56 18 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 57 19 H 1S 0.02075 -0.09667 -0.05226 0.00666 0.17539 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.37686 0.25397 0.17507 0.10571 -0.22437 2 1PX 0.01631 -0.06089 -0.11035 -0.06740 0.15782 3 1PY -0.00807 0.06979 -0.04449 0.01533 -0.12663 4 1PZ 0.01200 -0.02088 -0.14248 -0.05513 0.09109 5 2 C 1S 0.11453 -0.15043 -0.23553 -0.10148 0.18764 6 1PX -0.15813 -0.17223 -0.10664 -0.04913 0.04388 7 1PY 0.10561 0.14111 -0.17717 -0.00790 -0.17910 8 1PZ -0.11519 -0.08499 -0.21659 -0.03608 -0.06273 9 3 C 1S -0.14363 -0.12559 -0.21662 -0.03473 -0.20505 10 1PX 0.04400 -0.13557 0.14339 0.08779 -0.13441 11 1PY -0.15780 0.24451 0.14884 0.02406 0.07256 12 1PZ -0.02104 0.00188 0.22547 0.04797 -0.10419 13 4 C 1S -0.31329 0.32634 0.18663 -0.00420 0.24493 14 1PX -0.01841 -0.05534 0.03914 0.02799 -0.09292 15 1PY 0.03382 0.06704 0.13314 0.01887 0.20269 16 1PZ 0.00025 -0.01791 0.10701 0.02073 0.00341 17 5 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 18 6 C 1S -0.33547 -0.18359 0.25069 0.03586 0.13538 19 1PX -0.05832 0.05444 -0.02311 -0.03273 -0.13161 20 1PY 0.12476 -0.14171 -0.12683 -0.11889 0.20573 21 1PZ -0.05987 0.06647 -0.16670 0.07627 -0.11321 22 7 C 1S 0.26472 -0.26040 0.27558 0.04580 -0.13657 23 1PX 0.06609 0.04450 0.12066 0.06007 0.12135 24 1PY -0.15827 -0.10309 0.05333 0.10338 -0.22558 25 1PZ 0.07083 0.06083 0.16305 -0.06816 0.08529 26 8 H 1S -0.12192 0.20298 0.08704 -0.01000 0.20651 27 9 C 1S 0.29882 0.26218 -0.04298 -0.15154 0.21144 28 1PX 0.07651 -0.01661 0.08201 -0.01038 0.11089 29 1PY 0.13489 -0.25073 0.19086 0.00724 0.01520 30 1PZ 0.09299 -0.02093 0.09139 -0.08066 0.13660 31 10 C 1S -0.24215 0.32344 -0.10589 0.11440 -0.23694 32 1PX 0.09569 0.09880 -0.06965 -0.05357 0.02414 33 1PY 0.02690 -0.08063 -0.00925 -0.05516 0.13168 34 1PZ 0.19829 0.16183 -0.17871 -0.08838 0.07239 35 11 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18936 36 12 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18728 37 13 H 1S 0.16671 0.11899 0.18436 0.08556 -0.14790 38 14 H 1S -0.13801 0.15017 0.18450 0.01919 0.16158 39 15 O 1S -0.05658 0.04158 0.08318 -0.46899 -0.14909 40 1PX 0.00089 0.01635 0.00749 -0.04853 -0.00606 41 1PY -0.00396 -0.00395 0.03587 -0.22336 -0.09510 42 1PZ 0.00642 -0.01891 0.01489 0.05224 0.00176 43 16 S 1S 0.04863 -0.00907 -0.07788 0.48626 0.16513 44 1PX -0.00664 0.04606 0.00325 -0.00176 0.02101 45 1PY -0.02471 -0.02008 0.01870 -0.05945 -0.01558 46 1PZ 0.02891 -0.06762 0.04457 0.06960 -0.00786 47 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 48 1D+1 -0.00058 0.00781 -0.00486 -0.00258 0.00357 49 1D-1 0.00381 0.00578 -0.00429 0.00638 -0.00474 50 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 51 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 52 17 O 1S -0.05032 0.05061 0.13593 -0.46266 -0.15589 53 1PX 0.06767 0.08123 -0.09724 0.18374 0.01984 54 1PY 0.04198 -0.00065 -0.08552 0.16076 0.08152 55 1PZ -0.00740 -0.02128 -0.03067 0.16084 0.04601 56 18 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06641 57 19 H 1S -0.14882 -0.07831 0.24036 0.01706 0.07500 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54654 1 1 C 1S 0.08613 -0.02138 -0.04888 0.00330 -0.00371 2 1PX -0.19245 -0.01477 0.23072 -0.13396 -0.07490 3 1PY 0.13868 0.32316 -0.04157 -0.01138 0.03674 4 1PZ -0.12255 0.13225 0.27542 -0.00276 -0.09410 5 2 C 1S -0.10191 -0.05174 0.19245 -0.06075 -0.01379 6 1PX 0.10623 0.03502 -0.17836 -0.09601 0.11198 7 1PY -0.05228 0.28938 0.06654 -0.07541 -0.03542 8 1PZ 0.09400 0.14279 -0.02771 0.15033 0.02886 9 3 C 1S -0.10777 0.00386 -0.20183 0.07761 0.01243 10 1PX 0.01852 -0.20462 -0.02395 -0.15938 0.02569 11 1PY -0.13197 0.01917 -0.13039 0.00024 0.02383 12 1PZ -0.03499 -0.23197 -0.02449 0.13328 -0.08840 13 4 C 1S 0.09740 -0.04189 0.04109 -0.01143 -0.00164 14 1PX -0.11116 -0.20710 -0.09397 -0.05522 -0.00446 15 1PY 0.23967 -0.05006 0.27971 -0.15996 0.00215 16 1PZ 0.00738 -0.25397 0.07187 0.00970 -0.07401 17 5 H 1S 0.17565 0.20028 -0.09366 0.02898 0.04079 18 6 C 1S -0.01778 0.08544 -0.12931 0.10511 0.04553 19 1PX 0.14273 0.14199 -0.02163 -0.21246 -0.05810 20 1PY 0.10336 -0.26810 -0.00736 -0.15040 0.01228 21 1PZ 0.22022 -0.05090 0.25303 0.11519 0.01721 22 7 C 1S -0.02496 0.03166 0.19434 -0.00669 -0.01795 23 1PX -0.08864 0.18942 0.13262 -0.20750 0.09521 24 1PY -0.22093 -0.18539 0.05526 -0.16323 0.04540 25 1PZ -0.17323 0.10050 0.16708 0.14017 -0.00418 26 8 H 1S 0.18190 0.14756 0.13369 -0.03760 0.02825 27 9 C 1S -0.02569 0.00270 -0.16628 0.06204 -0.01402 28 1PX -0.13840 0.17883 -0.07007 -0.10973 0.13505 29 1PY 0.20492 0.20107 0.15789 0.16868 -0.05282 30 1PZ -0.27301 0.11691 -0.09389 0.12457 0.11948 31 10 C 1S -0.05133 -0.05346 0.17604 -0.04417 -0.02458 32 1PX -0.00526 -0.04685 -0.10287 -0.22713 -0.02616 33 1PY 0.37515 -0.04618 -0.13173 0.11043 -0.09768 34 1PZ -0.05535 -0.27908 -0.07096 -0.06418 -0.05882 35 11 H 1S -0.25637 0.05641 -0.20645 0.00563 0.12387 36 12 H 1S -0.26498 -0.00278 0.17101 -0.10623 0.05227 37 13 H 1S 0.10103 -0.17818 -0.21313 0.04770 0.05547 38 14 H 1S 0.10085 -0.21090 0.13457 -0.07775 -0.03602 39 15 O 1S 0.06900 -0.03812 0.11002 0.05870 0.29034 40 1PX -0.01210 0.00792 0.06285 0.18283 -0.17717 41 1PY 0.06421 -0.05234 0.11253 0.00568 0.49741 42 1PZ 0.01496 0.06055 -0.03374 -0.25417 -0.10872 43 16 S 1S -0.03186 0.05672 -0.05917 -0.02814 -0.06486 44 1PX -0.06203 0.02478 0.03830 0.21751 -0.34982 45 1PY -0.01928 0.00613 -0.07839 -0.12512 -0.19329 46 1PZ 0.06153 0.10181 -0.04253 -0.35105 -0.04435 47 1D 0 -0.01043 -0.01004 0.01309 0.02747 0.01870 48 1D+1 -0.00406 -0.01060 0.00633 0.01266 0.03871 49 1D-1 -0.00604 -0.00949 0.02104 0.01383 0.03300 50 1D+2 0.00446 -0.00744 -0.00372 -0.00855 0.04227 51 1D-2 0.00694 0.00215 0.00775 0.01598 -0.00764 52 17 O 1S -0.02523 0.02450 0.01032 -0.07330 -0.25970 53 1PX -0.06848 -0.07691 0.18718 0.42661 0.11855 54 1PY -0.01289 -0.11983 0.01724 0.09779 0.35941 55 1PZ 0.11537 0.05197 -0.02300 -0.17452 0.32370 56 18 H 1S -0.18973 0.04812 0.23819 -0.07848 0.03624 57 19 H 1S -0.18596 0.13233 -0.20931 0.07816 0.01424 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 0.00735 0.00820 -0.01622 0.03557 -0.03444 2 1PX 0.16043 -0.20418 -0.12078 0.06129 0.01432 3 1PY -0.19010 0.06482 -0.02417 0.41037 0.23054 4 1PZ 0.08672 -0.11345 -0.11225 0.28402 0.08336 5 2 C 1S -0.02944 0.06385 0.03987 0.01764 -0.04791 6 1PX -0.20837 0.15386 0.11839 -0.05734 0.02199 7 1PY 0.04349 -0.19285 -0.03218 0.09034 -0.09057 8 1PZ -0.15747 0.16778 0.14634 -0.00047 -0.09801 9 3 C 1S 0.00135 -0.01617 0.07045 -0.02139 -0.04280 10 1PX -0.06579 -0.09339 0.05930 0.11362 0.08133 11 1PY 0.30199 0.04424 -0.28482 -0.09303 0.06071 12 1PZ 0.07362 -0.05232 -0.04326 0.08596 0.04564 13 4 C 1S 0.00514 -0.01667 0.00596 -0.03883 -0.02539 14 1PX 0.13130 -0.00128 -0.08913 0.27790 -0.20263 15 1PY -0.29848 -0.05393 0.22722 0.10758 -0.02139 16 1PZ -0.01433 -0.01382 0.04678 0.35413 -0.26561 17 5 H 1S -0.16846 0.10082 0.00898 0.27113 0.15718 18 6 C 1S -0.00238 0.05707 -0.02042 0.08677 0.06668 19 1PX 0.08821 0.06112 -0.09751 0.02726 -0.13657 20 1PY -0.07370 0.24041 0.01345 -0.07873 0.08491 21 1PZ 0.05954 0.35187 -0.18151 -0.02265 -0.23620 22 7 C 1S -0.05819 -0.05735 0.01954 -0.07287 0.08066 23 1PX 0.11944 0.20916 -0.10588 -0.10232 0.06884 24 1PY -0.08163 0.28571 0.00252 0.11468 0.26491 25 1PZ -0.02407 0.24695 -0.18106 -0.05567 0.03938 26 8 H 1S -0.17434 -0.02120 0.11509 -0.22606 0.19410 27 9 C 1S 0.02837 -0.05015 -0.02264 0.04490 0.00274 28 1PX 0.03658 0.09597 0.08087 0.02831 -0.19227 29 1PY 0.04080 -0.23748 -0.03089 -0.16050 -0.22094 30 1PZ -0.16143 0.19200 0.06377 0.09628 -0.26354 31 10 C 1S -0.00795 0.01973 -0.05441 -0.06015 0.00988 32 1PX 0.07391 -0.08714 0.06313 -0.00194 0.15057 33 1PY 0.23086 0.14899 -0.26746 0.15231 0.17525 34 1PZ -0.07601 -0.08067 0.05545 -0.03498 0.33393 35 11 H 1S -0.07455 0.19906 0.06675 0.14973 -0.14790 36 12 H 1S -0.16430 -0.09953 0.16761 -0.14528 -0.11326 37 13 H 1S -0.01999 0.09417 0.10277 -0.31305 -0.16075 38 14 H 1S -0.08177 -0.02856 0.08718 0.28985 -0.22508 39 15 O 1S 0.15553 -0.02211 0.11525 0.02895 0.04480 40 1PX 0.18879 0.15470 0.36832 0.03603 0.13912 41 1PY 0.18110 -0.07432 0.10685 0.03686 0.07080 42 1PZ 0.18306 0.09325 0.19434 -0.02583 -0.06812 43 16 S 1S 0.08324 0.01490 0.10245 0.01644 0.02614 44 1PX 0.09757 0.14698 0.24778 0.01285 0.07336 45 1PY -0.22121 -0.01625 -0.22185 -0.05155 -0.07822 46 1PZ 0.22380 0.05485 0.19160 -0.01759 -0.04105 47 1D 0 -0.02785 -0.01571 -0.01900 -0.00639 0.01883 48 1D+1 -0.00692 -0.00164 -0.01650 -0.00017 -0.00071 49 1D-1 0.03850 0.01421 0.04614 0.00329 0.00692 50 1D+2 -0.01760 -0.01372 -0.01089 0.00043 0.02013 51 1D-2 0.04273 0.02790 0.05001 0.00843 0.00590 52 17 O 1S -0.03159 0.06162 0.01907 -0.03927 -0.03521 53 1PX 0.14937 0.02156 0.22489 0.03971 0.08638 54 1PY -0.22502 -0.11528 -0.27648 -0.01789 0.03493 55 1PZ 0.30925 0.03262 0.14435 0.08262 -0.03469 56 18 H 1S -0.03173 0.27627 -0.10777 -0.04788 0.19478 57 19 H 1S -0.03012 -0.28490 0.11992 0.07553 0.18252 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.00686 -0.02528 0.02040 0.02438 0.00177 2 1PX -0.11300 -0.11765 0.01451 0.21325 -0.00308 3 1PY -0.01724 0.25482 -0.02099 0.09306 -0.15148 4 1PZ 0.17757 0.01605 0.16141 -0.03928 -0.06447 5 2 C 1S -0.03455 0.04451 -0.04344 -0.04805 -0.01402 6 1PX -0.22934 0.12096 -0.19125 0.06781 -0.01494 7 1PY -0.12751 -0.22677 -0.13712 -0.01679 0.26746 8 1PZ 0.12686 0.01662 -0.06547 -0.31450 0.14249 9 3 C 1S -0.01095 -0.05920 -0.01312 0.00026 0.02217 10 1PX -0.04334 -0.19037 -0.05838 0.34539 -0.21424 11 1PY -0.04394 0.19197 -0.08677 0.12179 -0.15415 12 1PZ 0.15225 0.04031 0.38591 -0.00599 -0.05715 13 4 C 1S -0.00615 0.03414 -0.00240 0.00932 -0.02430 14 1PX -0.14156 0.13495 -0.31049 0.06150 -0.05678 15 1PY -0.02540 -0.22119 -0.08545 0.04149 0.05412 16 1PZ -0.02493 0.13628 0.00977 -0.25356 0.17073 17 5 H 1S 0.03384 0.19991 0.01446 0.02393 -0.12620 18 6 C 1S 0.01261 0.00895 -0.01333 0.02245 -0.02809 19 1PX -0.24333 -0.12242 0.14522 0.00541 0.07898 20 1PY 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1PY 0.96960 8 1PZ 0.97454 9 3 C 1S 1.08381 10 1PX 0.94747 11 1PY 0.95043 12 1PZ 0.94876 13 4 C 1S 1.12164 14 1PX 1.09720 15 1PY 1.03471 16 1PZ 1.10444 17 5 H 1S 0.83887 18 6 C 1S 1.12765 19 1PX 0.80893 20 1PY 0.95531 21 1PZ 0.98537 22 7 C 1S 1.12057 23 1PX 1.08895 24 1PY 1.02303 25 1PZ 1.11323 26 8 H 1S 0.84105 27 9 C 1S 1.10802 28 1PX 0.94275 29 1PY 0.97489 30 1PZ 0.98002 31 10 C 1S 1.10374 32 1PX 1.13447 33 1PY 1.08363 34 1PZ 1.01794 35 11 H 1S 0.86339 36 12 H 1S 0.83328 37 13 H 1S 0.84340 38 14 H 1S 0.83898 39 15 O 1S 1.87499 40 1PX 1.59867 41 1PY 1.44910 42 1PZ 1.68965 43 16 S 1S 1.88225 44 1PX 0.81772 45 1PY 0.79140 46 1PZ 0.86872 47 1D 0 0.06628 48 1D+1 0.02984 49 1D-1 0.09131 50 1D+2 0.12342 51 1D-2 0.15913 52 17 O 1S 1.88943 53 1PX 1.51467 54 1PY 1.55321 55 1PZ 1.65351 56 18 H 1S 0.83224 57 19 H 1S 0.85682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319906 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930465 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.357987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838874 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877264 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.345772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.005677 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.339788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833277 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838983 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612405 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.830061 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.856821 Mulliken charges: 1 1 C -0.319906 2 C -0.021813 3 C 0.069535 4 C -0.357987 5 H 0.161126 6 C 0.122736 7 C -0.345772 8 H 0.158951 9 C -0.005677 10 C -0.339788 11 H 0.136608 12 H 0.166723 13 H 0.156597 14 H 0.161017 15 O -0.612405 16 S 1.169939 17 O -0.610829 18 H 0.167763 19 H 0.143179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C -0.021813 3 C 0.069535 4 C -0.038018 6 C 0.265915 7 C -0.178009 9 C 0.130931 10 C -0.173065 15 O -0.612405 16 S 1.169939 17 O -0.610829 APT charges: 1 1 C -0.319906 2 C -0.021813 3 C 0.069535 4 C -0.357987 5 H 0.161126 6 C 0.122736 7 C -0.345772 8 H 0.158951 9 C -0.005677 10 C -0.339788 11 H 0.136608 12 H 0.166723 13 H 0.156597 14 H 0.161017 15 O -0.612405 16 S 1.169939 17 O -0.610829 18 H 0.167763 19 H 0.143179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C -0.021813 3 C 0.069535 4 C -0.038018 6 C 0.265915 7 C -0.178009 9 C 0.130931 10 C -0.173065 15 O -0.612405 16 S 1.169939 17 O -0.610829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6166 Y= -1.0774 Z= 1.4842 Tot= 1.9349 N-N= 3.495547892647D+02 E-N=-6.274434531640D+02 KE=-3.453928031016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168408 -0.927397 2 O -1.107198 -1.027382 3 O -1.071312 -0.931041 4 O -1.014350 -1.021955 5 O -0.990058 -1.003304 6 O -0.899025 -0.909160 7 O -0.848096 -0.862474 8 O -0.772123 -0.773509 9 O -0.748550 -0.638205 10 O -0.716585 -0.719273 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601206 -0.604243 14 O -0.586696 -0.497788 15 O -0.546543 -0.405661 16 O -0.539330 -0.464973 17 O -0.525064 -0.511791 18 O -0.518669 -0.434543 19 O -0.510342 -0.528885 20 O -0.490992 -0.485146 21 O -0.471885 -0.380378 22 O -0.453999 -0.435128 23 O -0.443486 -0.394722 24 O -0.433308 -0.382400 25 O -0.426188 -0.355208 26 O -0.402674 -0.386111 27 O -0.369115 -0.361202 28 O -0.350106 -0.281327 29 O -0.307683 -0.336514 30 V -0.030770 -0.281996 31 V -0.015048 -0.177740 32 V 0.022347 -0.140862 33 V 0.028399 -0.244977 34 V 0.044692 -0.247387 35 V 0.084178 -0.212024 36 V 0.101590 -0.067998 37 V 0.133938 -0.221182 38 V 0.138736 -0.224530 39 V 0.152075 -0.239697 40 V 0.166334 -0.180799 41 V 0.173052 -0.214223 42 V 0.188409 -0.249075 43 V 0.195938 -0.212909 44 V 0.208030 -0.210071 45 V 0.209868 -0.234012 46 V 0.211692 -0.217186 47 V 0.214690 -0.225433 48 V 0.219739 -0.241865 49 V 0.222780 -0.243513 50 V 0.227005 -0.244670 51 V 0.228415 -0.232249 52 V 0.238943 -0.253143 53 V 0.275050 -0.067947 54 V 0.285035 -0.126673 55 V 0.290434 -0.107164 56 V 0.297718 -0.108782 57 V 0.326597 -0.045366 Total kinetic energy from orbitals=-3.453928031016D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.781 17.950 123.283 17.790 5.500 75.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001018 0.000000411 0.000000523 2 6 -0.000003756 -0.000000230 -0.000009374 3 6 0.000001092 0.000002060 0.000000928 4 6 -0.000001868 -0.000001814 0.000001720 5 1 0.000000141 -0.000000276 0.000000083 6 6 0.000001044 0.000000818 0.000010654 7 6 -0.000000633 -0.000003597 0.000005277 8 1 -0.000000197 -0.000000110 -0.000000136 9 6 -0.000002752 -0.000000277 -0.000003961 10 6 0.000000223 0.000000787 -0.000001721 11 1 0.000000153 0.000000533 -0.000000448 12 1 -0.000000639 0.000000124 0.000001536 13 1 0.000000168 0.000000059 0.000000218 14 1 0.000000247 -0.000000045 0.000000134 15 8 -0.000001197 -0.000000684 -0.000000428 16 16 0.000001706 -0.000003013 -0.000004819 17 8 0.000005674 0.000005213 0.000000291 18 1 0.000000767 0.000000447 -0.000000912 19 1 -0.000001190 -0.000000406 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010654 RMS 0.000002671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 -2.452732 0.450592 -1.161406 2 6 0 -1.468922 -0.002804 -0.371892 3 6 0 -0.823884 0.802454 0.699013 4 6 0 -1.162179 2.071376 0.973289 5 1 0 -2.867013 1.446538 -1.085943 6 6 0 -0.976425 -1.398687 -0.506249 7 6 0 0.209589 0.097057 1.488582 8 1 0 -1.922721 2.617754 0.435732 9 6 0 0.169758 -1.276803 1.604875 10 6 0 -0.447147 -2.054203 0.590595 11 1 0 0.710188 -1.784884 2.404322 12 1 0 -0.365224 -3.135909 0.613386 13 1 0 -2.911830 -0.141072 -1.940443 14 1 0 -0.693149 2.655492 1.751398 15 8 0 1.838831 1.512908 -0.615151 16 16 0 1.575712 0.125373 -0.427712 17 8 0 0.765406 -0.806257 -1.205677 18 1 0 0.767831 0.702097 2.203894 19 1 0 -1.261246 -1.942325 -1.408497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340441 0.000000 3 C 2.497621 1.487061 0.000000 4 C 2.974793 2.491149 1.341580 0.000000 5 H 1.081311 2.136614 2.788420 2.745417 0.000000 6 C 2.455310 1.486303 2.514148 3.776887 3.464921 7 C 3.772980 2.507735 1.479551 2.458701 4.232583 8 H 2.743785 2.779481 2.138241 1.079777 2.139844 9 C 4.184931 2.866348 2.476129 3.658313 4.886620 10 C 3.655937 2.485688 2.883431 4.204537 4.574027 11 H 5.264582 3.953693 3.457712 4.519331 5.951504 12 H 4.513376 3.464862 3.965904 5.280197 5.490491 13 H 1.080618 2.135756 3.495209 4.055372 1.803520 14 H 4.054892 3.489516 2.135031 1.080109 3.773296 15 O 4.454709 3.646614 3.053166 3.441089 4.729802 16 S 4.107607 3.047842 2.736057 3.639475 4.681512 17 O 3.455147 2.516536 2.956625 4.091974 4.275967 18 H 4.664818 3.483478 2.192783 2.667256 4.958761 19 H 2.684538 2.208942 3.488079 4.668246 3.763897 6 7 8 9 10 6 C 0.000000 7 C 2.761019 0.000000 8 H 4.232565 3.465422 0.000000 9 C 2.405292 1.379348 4.573066 0.000000 10 C 1.383077 2.421901 4.901886 1.419044 0.000000 11 H 3.386035 2.151948 5.494613 1.090563 2.168309 12 H 2.155247 3.398300 5.963388 2.173828 1.085043 13 H 2.717407 4.643078 3.773019 4.832737 4.017572 14 H 4.649041 2.725729 1.801179 4.028526 4.856873 15 O 4.051532 3.014093 4.058856 3.936598 4.404975 16 S 2.973605 2.353566 4.381384 2.841516 3.143160 17 O 1.968285 2.895503 4.652322 2.911255 2.500848 18 H 3.847154 1.090587 3.746359 2.152338 3.417031 19 H 1.091201 3.836079 4.963170 3.401632 2.161398 11 12 13 14 15 11 H 0.000000 12 H 2.487816 0.000000 13 H 5.890510 4.687888 0.000000 14 H 4.702404 5.911254 5.135466 0.000000 15 O 4.611560 5.289486 5.202003 3.649243 0.000000 16 S 3.524007 3.935362 4.743140 4.037047 1.424647 17 O 3.740702 3.164584 3.808466 4.780730 2.622878 18 H 2.495710 4.306253 5.605923 2.480920 3.122735 19 H 4.295222 2.513068 2.500381 5.607816 4.709408 16 17 18 19 16 S 0.000000 17 O 1.459370 0.000000 18 H 2.812585 3.728312 0.000000 19 H 3.644949 2.332189 4.915231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932277 1.0958476 0.9332933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2213799165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.090396 0.004526 0.031453 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917576982130E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-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 0.000224328 0.000201658 -0.000056708 2 6 -0.000426561 -0.000421871 0.000253155 3 6 -0.000183352 -0.000197778 0.000165550 4 6 0.000128434 -0.000056563 -0.000193141 5 1 0.000115222 0.000046366 -0.000090453 6 6 -0.004092537 -0.001286077 0.001795397 7 6 -0.002212847 0.000027331 0.002520069 8 1 0.000055111 0.000014715 -0.000063832 9 6 0.000117510 -0.000054472 0.000392448 10 6 -0.000355063 -0.000390348 0.000031492 11 1 0.000107428 -0.000003268 -0.000159158 12 1 0.000174824 0.000069124 -0.000053463 13 1 -0.000031501 0.000006585 0.000038209 14 1 -0.000014806 -0.000008713 0.000004904 15 8 0.000603438 0.000219204 0.000125369 16 16 0.002273808 0.000997453 -0.002726386 17 8 0.004027200 0.000945162 -0.002279009 18 1 -0.000140531 0.000001770 0.000142610 19 1 -0.000370106 -0.000110275 0.000152948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004092537 RMS 0.001113342 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 = 0.000006802 at pt 18 Maximum DWI gradient std dev = 0.039401935 at pt 21 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 = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.451676 0.452052 -1.162046 2 6 0 -1.471209 -0.005069 -0.369938 3 6 0 -0.825378 0.801130 0.700001 4 6 0 -1.161524 2.071301 0.972006 5 1 0 -2.859299 1.450904 -1.092135 6 6 0 -0.999987 -1.407724 -0.493638 7 6 0 0.196323 0.094819 1.503641 8 1 0 -1.918900 2.618997 0.431024 9 6 0 0.170756 -1.274515 1.607512 10 6 0 -0.450376 -2.055649 0.588460 11 1 0 0.720568 -1.787731 2.397062 12 1 0 -0.352411 -3.136420 0.610041 13 1 0 -2.913997 -0.140371 -1.938595 14 1 0 -0.694008 2.655174 1.751308 15 8 0 1.841626 1.514195 -0.614614 16 16 0 1.580350 0.126902 -0.434311 17 8 0 0.784135 -0.800940 -1.214946 18 1 0 0.758862 0.702493 2.213432 19 1 0 -1.283023 -1.948191 -1.397918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340787 0.000000 3 C 2.496781 1.487220 0.000000 4 C 2.973321 2.491592 1.341758 0.000000 5 H 1.081087 2.137340 2.787614 2.743722 0.000000 6 C 2.452129 1.484854 2.516803 3.778600 3.462224 7 C 3.774308 2.510167 1.479386 2.456188 4.232475 8 H 2.741782 2.779873 2.138406 1.079931 2.137476 9 C 4.186721 2.866679 2.474704 3.656955 4.888480 10 C 3.654865 2.483043 2.883444 4.205300 4.574191 11 H 5.267543 3.954498 3.460081 4.523845 5.956400 12 H 4.519330 3.466616 3.966874 5.282617 5.497767 13 H 1.080618 2.135563 3.494416 4.053919 1.803232 14 H 4.053489 3.490075 2.135412 1.080181 3.771461 15 O 4.456486 3.652795 3.057709 3.441895 4.725540 16 S 4.110055 3.055090 2.743861 3.643664 4.679338 17 O 3.470340 2.536538 2.970552 4.100990 4.284916 18 H 4.665203 3.485350 2.193176 2.665080 4.957618 19 H 2.680029 2.206327 3.488476 4.667721 3.759255 6 7 8 9 10 6 C 0.000000 7 C 2.770905 0.000000 8 H 4.232480 3.463545 0.000000 9 C 2.408986 1.373506 4.572769 0.000000 10 C 1.375796 2.424931 4.902414 1.426339 0.000000 11 H 3.385389 2.148727 5.500122 1.090446 2.171159 12 H 2.150780 3.397137 5.967476 2.176084 1.085417 13 H 2.712475 4.645255 3.770866 4.834962 4.015436 14 H 4.651940 2.722029 1.801338 4.026283 4.858336 15 O 4.077623 3.034576 4.056538 3.937837 4.409586 16 S 3.002787 2.381642 4.382248 2.849555 3.151736 17 O 2.017811 2.922092 4.659569 2.926905 2.520037 18 H 3.856785 1.090652 3.744379 2.149783 3.422008 19 H 1.090842 3.844659 4.960703 3.405866 2.156512 11 12 13 14 15 11 H 0.000000 12 H 2.482678 0.000000 13 H 5.892519 4.693994 0.000000 14 H 4.707168 5.912846 5.134084 0.000000 15 O 4.607568 5.286001 5.206388 3.650871 0.000000 16 S 3.524446 3.933892 4.746943 4.042499 1.423151 17 O 3.744916 3.174395 3.825729 4.788350 2.615060 18 H 2.497278 4.306163 5.607107 2.477368 3.135137 19 H 4.294415 2.511937 2.494117 5.608523 4.729177 16 17 18 19 16 S 0.000000 17 O 1.450600 0.000000 18 H 2.831377 3.743625 0.000000 19 H 3.665168 2.371246 4.923136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901669 1.0893831 0.9296429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8256707896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= 0.000011 -0.000031 -0.000003 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827687961760E-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 0.000337410 0.000403744 -0.000158501 2 6 -0.000790437 -0.000662626 0.000567689 3 6 -0.000457118 -0.000385552 0.000372853 4 6 0.000188558 -0.000033761 -0.000379723 5 1 0.000196866 0.000087520 -0.000151848 6 6 -0.006252524 -0.002115037 0.003075913 7 6 -0.003548044 -0.000274647 0.003937249 8 1 0.000101257 0.000028694 -0.000113414 9 6 0.000166724 0.000109797 0.000588167 10 6 -0.000615325 -0.000481779 -0.000070341 11 1 0.000193649 -0.000033246 -0.000194207 12 1 0.000264079 0.000049887 -0.000076303 13 1 -0.000051696 0.000020809 0.000049438 14 1 -0.000022249 -0.000009686 -0.000003158 15 8 0.001042285 0.000500718 0.000228924 16 16 0.003618754 0.001433229 -0.004568519 17 8 0.006457659 0.001532950 -0.003605695 18 1 -0.000244857 0.000004435 0.000249885 19 1 -0.000584990 -0.000175449 0.000251593 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457659 RMS 0.001776242 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025473754 at pt 25 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450519 0.453758 -1.162839 2 6 0 -1.474273 -0.007519 -0.367423 3 6 0 -0.827510 0.799545 0.701548 4 6 0 -1.160843 2.071309 0.970448 5 1 0 -2.850549 1.455880 -1.099086 6 6 0 -1.022980 -1.416178 -0.481237 7 6 0 0.182881 0.092709 1.518422 8 1 0 -1.914356 2.620583 0.425440 9 6 0 0.171615 -1.272989 1.610024 10 6 0 -0.453226 -2.057201 0.587131 11 1 0 0.730215 -1.790346 2.390509 12 1 0 -0.340850 -3.136966 0.607020 13 1 0 -2.916306 -0.139284 -1.936846 14 1 0 -0.694861 2.654974 1.750911 15 8 0 1.844718 1.515920 -0.613934 16 16 0 1.585427 0.128728 -0.440987 17 8 0 0.802535 -0.796467 -1.225016 18 1 0 0.747738 0.702494 2.224643 19 1 0 -1.307853 -1.955043 -1.385640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341088 0.000000 3 C 2.495930 1.487399 0.000000 4 C 2.971641 2.491919 1.341939 0.000000 5 H 1.080896 2.137990 2.786709 2.741684 0.000000 6 C 2.449308 1.483557 2.519250 3.780074 3.459836 7 C 3.775489 2.512493 1.479118 2.453717 4.232172 8 H 2.739568 2.780148 2.138609 1.080054 2.134753 9 C 4.188796 2.867170 2.473657 3.656341 4.890754 10 C 3.654653 2.480909 2.883432 4.206215 4.575175 11 H 5.270612 3.955304 3.462172 4.528250 5.961302 12 H 4.525085 3.468087 3.967605 5.284940 5.504872 13 H 1.080621 2.135394 3.493650 4.052249 1.802973 14 H 4.051867 3.490515 2.135738 1.080244 3.769258 15 O 4.458536 3.660237 3.063411 3.442691 4.720647 16 S 4.112854 3.063615 2.752752 3.647981 4.676784 17 O 3.485582 2.557686 2.985958 4.110845 4.293477 18 H 4.665378 3.487157 2.193318 2.662581 4.956050 19 H 2.675378 2.203930 3.489246 4.667362 3.754519 6 7 8 9 10 6 C 0.000000 7 C 2.780194 0.000000 8 H 4.232264 3.461670 0.000000 9 C 2.412661 1.368813 4.573228 0.000000 10 C 1.370015 2.427766 4.903336 1.432384 0.000000 11 H 3.385353 2.146160 5.505592 1.090343 2.173457 12 H 2.147257 3.396431 5.971454 2.177854 1.085779 13 H 2.708125 4.647328 3.768443 4.837440 4.014428 14 H 4.654506 2.718398 1.801450 4.024864 4.859770 15 O 4.103474 3.055189 4.053544 3.939959 4.414782 16 S 3.031854 2.409921 4.382752 2.858378 3.160920 17 O 2.066338 2.949755 4.667090 2.943227 2.539736 18 H 3.866006 1.090710 3.742050 2.147605 3.426321 19 H 1.090629 3.853460 4.958246 3.409989 2.152359 11 12 13 14 15 11 H 0.000000 12 H 2.478185 0.000000 13 H 5.894838 4.700034 0.000000 14 H 4.711772 5.914421 5.132470 0.000000 15 O 4.604366 5.283633 5.211251 3.652314 0.000000 16 S 3.525847 3.933652 4.751317 4.047969 1.421775 17 O 3.750339 3.184590 3.842963 4.796955 2.608965 18 H 2.498414 4.306179 5.608190 2.473397 3.150008 19 H 4.294199 2.510523 2.487555 5.609453 4.752032 16 17 18 19 16 S 0.000000 17 O 1.443470 0.000000 18 H 2.852458 3.761653 0.000000 19 H 3.688568 2.412848 4.931744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868291 1.0826232 0.9257037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4037327932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707556428256E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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=6.26D-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 0.000419719 0.000578684 -0.000256814 2 6 -0.001189836 -0.000826533 0.000880360 3 6 -0.000788020 -0.000548936 0.000632832 4 6 0.000223483 0.000001496 -0.000550564 5 1 0.000261808 0.000121033 -0.000199829 6 6 -0.007170321 -0.002405259 0.003709445 7 6 -0.004267762 -0.000441816 0.004577335 8 1 0.000141200 0.000042999 -0.000159054 9 6 0.000177913 0.000043141 0.000680351 10 6 -0.000675500 -0.000560428 0.000027597 11 1 0.000219703 -0.000042614 -0.000192684 12 1 0.000276398 0.000037192 -0.000078441 13 1 -0.000063688 0.000038038 0.000050989 14 1 -0.000024783 -0.000006192 -0.000015444 15 8 0.001376252 0.000812201 0.000332866 16 16 0.004608921 0.001852880 -0.005563955 17 8 0.007569845 0.001529657 -0.004561703 18 1 -0.000344307 -0.000004811 0.000337239 19 1 -0.000751025 -0.000220731 0.000349473 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569845 RMS 0.002122480 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 = 0.000003913 at pt 67 Maximum DWI gradient std dev = 0.014395905 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449245 0.455748 -1.163828 2 6 0 -1.478216 -0.010141 -0.364268 3 6 0 -0.830425 0.797668 0.703751 4 6 0 -1.160141 2.071422 0.968572 5 1 0 -2.840727 1.461483 -1.106795 6 6 0 -1.045153 -1.424000 -0.468981 7 6 0 0.169306 0.090597 1.532808 8 1 0 -1.909053 2.622517 0.418887 9 6 0 0.172351 -1.272189 1.612426 10 6 0 -0.455707 -2.058855 0.586567 11 1 0 0.739018 -1.792713 2.384809 12 1 0 -0.330810 -3.137601 0.604441 13 1 0 -2.918624 -0.137678 -1.935369 14 1 0 -0.695624 2.654988 1.750057 15 8 0 1.848138 1.518108 -0.613086 16 16 0 1.590921 0.130830 -0.447787 17 8 0 0.820554 -0.792841 -1.235820 18 1 0 0.734433 0.702032 2.237451 19 1 0 -1.335447 -1.962745 -1.371594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341359 0.000000 3 C 2.495063 1.487566 0.000000 4 C 2.969734 2.492095 1.342122 0.000000 5 H 1.080748 2.138565 2.785685 2.739259 0.000000 6 C 2.446985 1.482399 2.521352 3.781237 3.457876 7 C 3.776504 2.514632 1.478765 2.451419 4.231681 8 H 2.737094 2.780259 2.138846 1.080152 2.131600 9 C 4.191195 2.867831 2.472965 3.656476 4.893441 10 C 3.655311 2.479282 2.883378 4.207296 4.576962 11 H 5.273843 3.956149 3.463983 4.532557 5.966210 12 H 4.530639 3.469285 3.968100 5.287182 5.511768 13 H 1.080623 2.135275 3.492907 4.050340 1.802753 14 H 4.050008 3.490807 2.136016 1.080298 3.766633 15 O 4.460877 3.669072 3.070470 3.443478 4.715125 16 S 4.115972 3.073508 2.762902 3.652439 4.673803 17 O 3.500820 2.580033 3.002896 4.121468 4.301582 18 H 4.665315 3.488832 2.193209 2.659830 4.954041 19 H 2.670734 2.201761 3.490270 4.667078 3.749844 6 7 8 9 10 6 C 0.000000 7 C 2.788561 0.000000 8 H 4.231895 3.459915 0.000000 9 C 2.416116 1.365113 4.574441 0.000000 10 C 1.365529 2.430258 4.904648 1.437249 0.000000 11 H 3.385754 2.144140 5.511024 1.090244 2.175286 12 H 2.144515 3.396063 5.975302 2.179213 1.086099 13 H 2.704591 4.649265 3.765691 4.840257 4.014604 14 H 4.656656 2.715032 1.801521 4.024306 4.861232 15 O 4.128910 3.075894 4.049836 3.942959 4.420580 16 S 3.060528 2.438312 4.382858 2.867976 3.170693 17 O 2.113591 2.978236 4.674771 2.960144 2.559830 18 H 3.874495 1.090754 3.739446 2.145726 3.429919 19 H 1.090518 3.862130 4.955752 3.413899 2.148855 11 12 13 14 15 11 H 0.000000 12 H 2.474462 0.000000 13 H 5.897577 4.706054 0.000000 14 H 4.716265 5.916047 5.130602 0.000000 15 O 4.602071 5.282595 5.216520 3.653445 0.000000 16 S 3.528365 3.934829 4.756153 4.053415 1.420572 17 O 3.757039 3.195324 3.860060 4.806431 2.604652 18 H 2.499098 4.306303 5.609132 2.469140 3.167314 19 H 4.294517 2.508843 2.480960 5.610485 4.777749 16 17 18 19 16 S 0.000000 17 O 1.437926 0.000000 18 H 2.875821 3.782285 0.000000 19 H 3.714850 2.456716 4.940714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832415 1.0756045 0.9214875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9579668246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573407408228E-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 0.000479634 0.000709968 -0.000340913 2 6 -0.001541802 -0.000915332 0.001148245 3 6 -0.001109521 -0.000672644 0.000885855 4 6 0.000241422 0.000039878 -0.000691840 5 1 0.000305967 0.000139834 -0.000229118 6 6 -0.007279333 -0.002402351 0.003957594 7 6 -0.004551163 -0.000572003 0.004709407 8 1 0.000170616 0.000052535 -0.000193432 9 6 0.000164102 -0.000072482 0.000701375 10 6 -0.000654218 -0.000592911 0.000162477 11 1 0.000215603 -0.000043706 -0.000171511 12 1 0.000251208 0.000023671 -0.000070012 13 1 -0.000064521 0.000056459 0.000042560 14 1 -0.000021747 0.000001247 -0.000031660 15 8 0.001600415 0.001056804 0.000427376 16 16 0.005166061 0.002124128 -0.006062579 17 8 0.007893647 0.001328833 -0.005064886 18 1 -0.000418650 -0.000018597 0.000395202 19 1 -0.000847720 -0.000243330 0.000425859 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893647 RMS 0.002257887 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009814703 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447839 0.457990 -1.165013 2 6 0 -1.483007 -0.012904 -0.360482 3 6 0 -0.834141 0.795515 0.706612 4 6 0 -1.159412 2.071641 0.966384 5 1 0 -2.830004 1.467558 -1.115077 6 6 0 -1.066397 -1.431225 -0.456816 7 6 0 0.155675 0.088385 1.546727 8 1 0 -1.903097 2.624711 0.411455 9 6 0 0.172970 -1.271983 1.614729 10 6 0 -0.457898 -2.060580 0.586635 11 1 0 0.747010 -1.794859 2.379916 12 1 0 -0.322252 -3.138346 0.602306 13 1 0 -2.920746 -0.135509 -1.934335 14 1 0 -0.696180 2.655296 1.748626 15 8 0 1.851865 1.520679 -0.612058 16 16 0 1.596734 0.133154 -0.454759 17 8 0 0.838230 -0.789907 -1.247131 18 1 0 0.719279 0.701095 2.251538 19 1 0 -1.365083 -1.971040 -1.355999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341608 0.000000 3 C 2.494178 1.487701 0.000000 4 C 2.967620 2.492110 1.342305 0.000000 5 H 1.080634 2.139061 2.784540 2.736471 0.000000 6 C 2.445211 1.481378 2.523069 3.782092 3.456380 7 C 3.777357 2.516542 1.478365 2.449399 4.231028 8 H 2.734351 2.780175 2.139099 1.080232 2.128018 9 C 4.193854 2.868623 2.472548 3.657241 4.896405 10 C 3.656683 2.478075 2.883267 4.208513 4.579352 11 H 5.277206 3.957034 3.465547 4.536776 5.971044 12 H 4.535986 3.470260 3.968397 5.289363 5.518386 13 H 1.080620 2.135214 3.492181 4.048208 1.802566 14 H 4.047932 3.490949 2.136262 1.080342 3.763605 15 O 4.463466 3.679203 3.078861 3.444246 4.709113 16 S 4.119291 3.084644 2.774285 3.657010 4.670403 17 O 3.515998 2.603463 3.021175 4.132636 4.309237 18 H 4.665035 3.490344 2.192903 2.656971 4.951663 19 H 2.666275 2.199831 3.491430 4.666801 3.745396 6 7 8 9 10 6 C 0.000000 7 C 2.795865 0.000000 8 H 4.231380 3.458372 0.000000 9 C 2.419233 1.362176 4.576259 0.000000 10 C 1.362038 2.432344 4.906245 1.441130 0.000000 11 H 3.386402 2.142542 5.516385 1.090152 2.176756 12 H 2.142371 3.395901 5.978991 2.180266 1.086382 13 H 2.701954 4.651053 3.762600 4.843399 4.015820 14 H 4.658400 2.712094 1.801558 4.024533 4.862765 15 O 4.153805 3.096592 4.045517 3.946673 4.426882 16 S 3.088617 2.466699 4.382579 2.878244 3.180956 17 O 2.159512 3.007145 4.682456 2.977450 2.580165 18 H 3.882088 1.090789 3.736718 2.144065 3.432855 19 H 1.090479 3.870369 4.953209 3.417530 2.145887 11 12 13 14 15 11 H 0.000000 12 H 2.471473 0.000000 13 H 5.900732 4.712086 0.000000 14 H 4.720720 5.917784 5.128498 0.000000 15 O 4.600587 5.282800 5.221992 3.654137 0.000000 16 S 3.531946 3.937335 4.761193 4.058763 1.419528 17 O 3.764800 3.206603 3.876904 4.816472 2.601842 18 H 2.499407 4.306514 5.609922 2.464821 3.186636 19 H 4.295234 2.507002 2.474618 5.611516 4.805653 16 17 18 19 16 S 0.000000 17 O 1.433605 0.000000 18 H 2.901125 3.804987 0.000000 19 H 3.743291 2.502302 4.949666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794959 1.0684063 0.9170492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4959206745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435502855413E-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 0.000524502 0.000789686 -0.000404466 2 6 -0.001812829 -0.000947286 0.001351013 3 6 -0.001382017 -0.000752674 0.001099881 4 6 0.000250193 0.000072996 -0.000795100 5 1 0.000329725 0.000145847 -0.000241216 6 6 -0.006954349 -0.002254245 0.003972535 7 6 -0.004556607 -0.000669826 0.004553035 8 1 0.000188529 0.000056430 -0.000214892 9 6 0.000135807 -0.000183800 0.000683616 10 6 -0.000606196 -0.000595460 0.000286216 11 1 0.000197588 -0.000040831 -0.000144861 12 1 0.000211961 0.000012007 -0.000057636 13 1 -0.000055632 0.000072807 0.000027057 14 1 -0.000013973 0.000010754 -0.000049520 15 8 0.001731723 0.001210017 0.000506454 16 16 0.005384162 0.002265506 -0.006251784 17 8 0.007773068 0.001087184 -0.005220582 18 1 -0.000463778 -0.000033262 0.000423178 19 1 -0.000881877 -0.000245849 0.000477073 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773068 RMS 0.002265637 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= -0.0004307763 Current lowest Hessian eigenvalue = 0.0000522539 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001593 at pt 45 Maximum DWI gradient std dev = 0.007483870 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446290 0.460428 -1.166383 2 6 0 -1.488577 -0.015774 -0.356106 3 6 0 -0.838634 0.793119 0.710104 4 6 0 -1.158648 2.071958 0.963914 5 1 0 -2.818592 1.473918 -1.123733 6 6 0 -1.086717 -1.437915 -0.444705 7 6 0 0.142053 0.086021 1.560157 8 1 0 -1.896625 2.627063 0.403297 9 6 0 0.173470 -1.272248 1.616950 10 6 0 -0.459890 -2.062358 0.587215 11 1 0 0.754278 -1.796814 2.375725 12 1 0 -0.315036 -3.139208 0.600581 13 1 0 -2.922469 -0.132793 -1.933887 14 1 0 -0.696415 2.655950 1.746543 15 8 0 1.855873 1.523541 -0.610848 16 16 0 1.602781 0.135653 -0.461929 17 8 0 0.855613 -0.787509 -1.258763 18 1 0 0.702689 0.699701 2.266535 19 1 0 -1.396008 -1.979663 -1.339138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341839 0.000000 3 C 2.493280 1.487797 0.000000 4 C 2.965336 2.491973 1.342482 0.000000 5 H 1.080551 2.139479 2.783285 2.733374 0.000000 6 C 2.443965 1.480482 2.524409 3.782669 3.455320 7 C 3.778058 2.518211 1.477947 2.447709 4.230242 8 H 2.731362 2.779890 2.139352 1.080298 2.124049 9 C 4.196696 2.869509 2.472340 3.658512 4.899511 10 C 3.658598 2.477208 2.883106 4.209838 4.582147 11 H 5.280654 3.957955 3.466903 4.540913 5.975725 12 H 4.541122 3.471065 3.968544 5.291497 5.524670 13 H 1.080610 2.135211 3.491470 4.045891 1.802404 14 H 4.045679 3.490954 2.136486 1.080377 3.760228 15 O 4.466255 3.690492 3.088494 3.444992 4.702779 16 S 4.122706 3.096873 2.786831 3.661665 4.666634 17 O 3.531068 2.627849 3.040607 4.144163 4.316488 18 H 4.664574 3.491676 2.192460 2.654145 4.949015 19 H 2.662138 2.198131 3.492617 4.666478 3.741305 6 7 8 9 10 6 C 0.000000 7 C 2.802093 0.000000 8 H 4.230733 3.457085 0.000000 9 C 2.421970 1.359819 4.578524 0.000000 10 C 1.359301 2.434026 4.908025 1.444221 0.000000 11 H 3.387166 2.141269 5.521635 1.090067 2.177955 12 H 2.140680 3.395853 5.982494 2.181096 1.086631 13 H 2.700183 4.652689 3.759201 4.846817 4.017893 14 H 4.659789 2.709669 1.801568 4.025448 4.864403 15 O 4.178117 3.117196 4.040729 3.950950 4.433598 16 S 3.116057 2.494999 4.381961 2.889092 3.191641 17 O 2.204170 3.036203 4.690049 2.994998 2.600658 18 H 3.888728 1.090819 3.734008 2.142573 3.435212 19 H 1.090487 3.877962 4.950618 3.420840 2.143359 11 12 13 14 15 11 H 0.000000 12 H 2.469127 0.000000 13 H 5.904251 4.718131 0.000000 14 H 4.725197 5.919673 5.126203 0.000000 15 O 4.599770 5.284093 5.227468 3.654287 0.000000 16 S 3.536476 3.941023 4.766194 4.063932 1.418614 17 O 3.773389 3.218395 3.893372 4.826806 2.600244 18 H 2.499434 4.306784 5.610558 2.460649 3.207473 19 H 4.296203 2.505105 2.468752 5.612464 4.835035 16 17 18 19 16 S 0.000000 17 O 1.430186 0.000000 18 H 2.927940 3.829218 0.000000 19 H 3.773167 2.549016 4.958266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756708 1.0610899 0.9124369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0238707378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.299884192373E-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=1.42D-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 0.000557267 0.000818000 -0.000445290 2 6 -0.001994458 -0.000938965 0.001484550 3 6 -0.001586126 -0.000790906 0.001259603 4 6 0.000254122 0.000095960 -0.000857012 5 1 0.000336239 0.000141852 -0.000239779 6 6 -0.006436602 -0.002050794 0.003854879 7 6 -0.004396110 -0.000736466 0.004253291 8 1 0.000195979 0.000055337 -0.000224069 9 6 0.000097979 -0.000266616 0.000647471 10 6 -0.000562831 -0.000579225 0.000380129 11 1 0.000175274 -0.000036388 -0.000119853 12 1 0.000171597 0.000003032 -0.000045221 13 1 -0.000040115 0.000084723 0.000008262 14 1 -0.000003183 0.000020243 -0.000066563 15 8 0.001789905 0.001279087 0.000566035 16 16 0.005366578 0.002308598 -0.006242984 17 8 0.007425175 0.000873063 -0.005143792 18 1 -0.000482038 -0.000046309 0.000426495 19 1 -0.000868651 -0.000234225 0.000503846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425175 RMS 0.002200483 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005971134 at pt 47 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.444592 0.462987 -1.167919 2 6 0 -1.494838 -0.018723 -0.351201 3 6 0 -0.843841 0.790527 0.714173 4 6 0 -1.157842 2.072356 0.961208 5 1 0 -2.806714 1.480375 -1.132577 6 6 0 -1.106190 -1.444142 -0.432626 7 6 0 0.128494 0.083491 1.573104 8 1 0 -1.889786 2.629474 0.394599 9 6 0 0.173834 -1.272874 1.619105 10 6 0 -0.461783 -2.064176 0.588210 11 1 0 0.760928 -1.798606 2.372100 12 1 0 -0.308986 -3.140174 0.599214 13 1 0 -2.923628 -0.129606 -1.934105 14 1 0 -0.696240 2.656961 1.743786 15 8 0 1.860128 1.526614 -0.609466 16 16 0 1.608997 0.138296 -0.469305 17 8 0 0.872765 -0.785509 -1.270588 18 1 0 0.685084 0.697889 2.282096 19 1 0 -1.427561 -1.988391 -1.321308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342052 0.000000 3 C 2.492380 1.487852 0.000000 4 C 2.962934 2.491705 1.342650 0.000000 5 H 1.080491 2.139827 2.781950 2.730046 0.000000 6 C 2.443177 1.479695 2.525415 3.783015 3.454636 7 C 3.778624 2.519644 1.477531 2.446357 4.229355 8 H 2.728175 2.779415 2.139593 1.080356 2.119775 9 C 4.199628 2.870448 2.472284 3.660158 4.902632 10 C 3.660884 2.476606 2.882909 4.211238 4.585155 11 H 5.284117 3.958893 3.468085 4.544958 5.980179 12 H 4.546024 3.471742 3.968588 5.293587 5.530571 13 H 1.080594 2.135257 3.490779 4.043448 1.802264 14 H 4.043301 3.490847 2.136695 1.080402 3.756583 15 O 4.469204 3.702778 3.099241 3.445721 4.696296 16 S 4.126145 3.110047 2.800436 3.666382 4.662575 17 O 3.546003 2.653069 3.061029 4.155920 4.323406 18 H 4.663974 3.492828 2.191934 2.651468 4.946203 19 H 2.658408 2.196640 3.493751 4.666079 3.737649 6 7 8 9 10 6 C 0.000000 7 C 2.807323 0.000000 8 H 4.229973 3.456061 0.000000 9 C 2.424334 1.357903 4.581077 0.000000 10 C 1.357133 2.435348 4.909891 1.446690 0.000000 11 H 3.387959 2.140247 5.526725 1.089988 2.178948 12 H 2.139335 3.395861 5.985786 2.181766 1.086848 13 H 2.699171 4.654179 3.755558 4.850427 4.020611 14 H 4.660888 2.707779 1.801559 4.026932 4.866155 15 O 4.201869 3.137638 4.035629 3.955660 4.440661 16 S 3.142881 2.523158 4.381071 2.900440 3.202710 17 O 2.247719 3.065238 4.697514 3.012699 2.621286 18 H 3.894442 1.090846 3.731437 2.141224 3.437086 19 H 1.090523 3.884794 4.947996 3.423807 2.141198 11 12 13 14 15 11 H 0.000000 12 H 2.467316 0.000000 13 H 5.908038 4.724148 0.000000 14 H 4.729714 5.921722 5.123778 0.000000 15 O 4.599463 5.286291 5.232786 3.653833 0.000000 16 S 3.541806 3.945727 4.770964 4.068853 1.417793 17 O 3.782598 3.230657 3.909356 4.837233 2.599592 18 H 2.499268 4.307087 5.611052 2.456786 3.229341 19 H 4.297297 2.503241 2.463497 5.613281 4.865272 16 17 18 19 16 S 0.000000 17 O 1.427413 0.000000 18 H 2.955836 3.854511 0.000000 19 H 3.803865 2.596343 4.966275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718303 1.0536963 0.9076898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5465191856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169919363759E-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=6.33D-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 0.000578058 0.000800742 -0.000464186 2 6 -0.002093385 -0.000904031 0.001554979 3 6 -0.001717674 -0.000793624 0.001362097 4 6 0.000254809 0.000106841 -0.000878784 5 1 0.000329787 0.000131012 -0.000229217 6 6 -0.005862124 -0.001838263 0.003665130 7 6 -0.004143243 -0.000772527 0.003895556 8 1 0.000195041 0.000050741 -0.000222946 9 6 0.000052478 -0.000316716 0.000603785 10 6 -0.000537122 -0.000551247 0.000444139 11 1 0.000152927 -0.000031446 -0.000099135 12 1 0.000135332 -0.000003127 -0.000034303 13 1 -0.000021602 0.000091040 -0.000010230 14 1 0.000008663 0.000028030 -0.000080601 15 8 0.001793552 0.001284530 0.000604567 16 16 0.005202652 0.002284470 -0.006101116 17 8 0.006975671 0.000704722 -0.004932117 18 1 -0.000479104 -0.000056490 0.000412438 19 1 -0.000824716 -0.000214656 0.000509946 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975671 RMS 0.002096019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000515 at pt 34 Maximum DWI gradient std dev = 0.005106631 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442751 0.465581 -1.169590 2 6 0 -1.501691 -0.021724 -0.345835 3 6 0 -0.849679 0.787786 0.718751 4 6 0 -1.156992 2.072812 0.958330 5 1 0 -2.794565 1.486761 -1.141469 6 6 0 -1.124929 -1.449979 -0.420570 7 6 0 0.115043 0.080811 1.585591 8 1 0 -1.882716 2.631860 0.385557 9 6 0 0.174036 -1.273765 1.621209 10 6 0 -0.463678 -2.066019 0.589550 11 1 0 0.767045 -1.800255 2.368912 12 1 0 -0.303946 -3.141224 0.598160 13 1 0 -2.924127 -0.126074 -1.935003 14 1 0 -0.695599 2.658300 1.740395 15 8 0 1.864601 1.529831 -0.607927 16 16 0 1.615343 0.141058 -0.476877 17 8 0 0.889754 -0.783791 -1.282536 18 1 0 0.666834 0.695706 2.297930 19 1 0 -1.459240 -1.997063 -1.302777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342249 0.000000 3 C 2.491491 1.487874 0.000000 4 C 2.960474 2.491333 1.342807 0.000000 5 H 1.080449 2.140113 2.780570 2.726584 0.000000 6 C 2.442756 1.479003 2.526145 3.783180 3.454247 7 C 3.779071 2.520863 1.477130 2.445322 4.228401 8 H 2.724864 2.778780 2.139811 1.080407 2.115308 9 C 4.202554 2.871399 2.472330 3.662052 4.905658 10 C 3.663373 2.476198 2.882688 4.212672 4.588214 11 H 5.287514 3.959822 3.469119 4.548880 5.984339 12 H 4.550656 3.472319 3.968562 5.295619 5.536039 13 H 1.080573 2.135339 3.490113 4.040946 1.802143 14 H 4.040862 3.490654 2.136895 1.080419 3.752773 15 O 4.472289 3.715903 3.110952 3.446449 4.689813 16 S 4.129563 3.124031 2.814981 3.671149 4.658314 17 O 3.560797 2.679023 3.082309 4.167833 4.330070 18 H 4.663279 3.493808 2.191368 2.649017 4.943331 19 H 2.655118 2.195337 3.494785 4.665602 3.734453 6 7 8 9 10 6 C 0.000000 7 C 2.811678 0.000000 8 H 4.229124 3.455282 0.000000 9 C 2.426360 1.356328 4.583773 0.000000 10 C 1.355397 2.436369 4.911756 1.448677 0.000000 11 H 3.388727 2.139417 5.531598 1.089913 2.179780 12 H 2.138254 3.395891 5.988841 2.182315 1.087039 13 H 2.698768 4.655528 3.751764 4.854117 4.023750 14 H 4.661765 2.706392 1.801536 4.028847 4.868000 15 O 4.225123 3.157868 4.030368 3.960708 4.448030 16 S 3.169173 2.551137 4.379989 2.912225 3.214153 17 O 2.290358 3.094166 4.704869 3.030522 2.642081 18 H 3.899310 1.090870 3.729084 2.140004 3.438567 19 H 1.090575 3.890835 4.945375 3.426433 2.139346 11 12 13 14 15 11 H 0.000000 12 H 2.465925 0.000000 13 H 5.911964 4.730052 0.000000 14 H 4.734245 5.923898 5.121292 0.000000 15 O 4.599529 5.289234 5.237850 3.652763 0.000000 16 S 3.547790 3.951296 4.775383 4.073482 1.417038 17 O 3.792272 3.243366 3.924792 4.847623 2.599668 18 H 2.498980 4.307397 5.611421 2.453333 3.251832 19 H 4.298416 2.501473 2.458903 5.613951 4.895887 16 17 18 19 16 S 0.000000 17 O 1.425100 0.000000 18 H 2.984435 3.880508 0.000000 19 H 3.834935 2.643900 4.973559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680240 1.0462473 0.9028362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0670008924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473547763420E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=7.31D-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 0.000585770 0.000747122 -0.000463605 2 6 -0.002122841 -0.000852647 0.001572585 3 6 -0.001782112 -0.000768883 0.001411524 4 6 0.000252120 0.000105907 -0.000864643 5 1 0.000314545 0.000116080 -0.000213450 6 6 -0.005298282 -0.001637218 0.003439035 7 6 -0.003844005 -0.000781091 0.003525627 8 1 0.000188038 0.000044180 -0.000213919 9 6 0.000000360 -0.000338243 0.000558436 10 6 -0.000532027 -0.000515842 0.000484662 11 1 0.000131910 -0.000026507 -0.000082815 12 1 0.000104167 -0.000006897 -0.000024975 13 1 -0.000003270 0.000091688 -0.000025794 14 1 0.000019836 0.000033084 -0.000090330 15 8 0.001758041 0.001247584 0.000622512 16 16 0.004958015 0.002216268 -0.005867956 17 8 0.006494913 0.000580742 -0.004654919 18 1 -0.000461207 -0.000063478 0.000387611 19 1 -0.000763972 -0.000191847 0.000500415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494913 RMS 0.001972155 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733220 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440786 0.468126 -1.171361 2 6 0 -1.509038 -0.024754 -0.340079 3 6 0 -0.856052 0.784946 0.723759 4 6 0 -1.156102 2.073296 0.955355 5 1 0 -2.782313 1.492932 -1.150313 6 6 0 -1.143054 -1.455493 -0.408533 7 6 0 0.101738 0.078005 1.597643 8 1 0 -1.875534 2.634160 0.376366 9 6 0 0.174037 -1.274841 1.623276 10 6 0 -0.465675 -2.067872 0.591188 11 1 0 0.772681 -1.801774 2.366058 12 1 0 -0.299809 -3.142335 0.597397 13 1 0 -2.923942 -0.122352 -1.936527 14 1 0 -0.694479 2.659901 1.736464 15 8 0 1.869261 1.533146 -0.606252 16 16 0 1.621797 0.143919 -0.484623 17 8 0 0.906651 -0.782263 -1.294584 18 1 0 0.648249 0.693205 2.313810 19 1 0 -1.490700 -2.005573 -1.283766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342429 0.000000 3 C 2.490630 1.487870 0.000000 4 C 2.958024 2.490890 1.342950 0.000000 5 H 1.080422 2.140346 2.779186 2.723091 0.000000 6 C 2.442607 1.478392 2.526661 3.783215 3.454073 7 C 3.779419 2.521889 1.476753 2.444561 4.227414 8 H 2.721520 2.778028 2.140005 1.080454 2.110781 9 C 4.205381 2.872320 2.472435 3.664070 4.908500 10 C 3.665915 2.475924 2.882454 4.214094 4.591184 11 H 5.290761 3.960710 3.470020 4.552632 5.988150 12 H 4.554966 3.472809 3.968489 5.297564 5.541030 13 H 1.080548 2.135445 3.489481 4.038454 1.802036 14 H 4.038429 3.490402 2.137085 1.080430 3.748912 15 O 4.475502 3.729719 3.123470 3.447202 4.683456 16 S 4.132953 3.138705 2.830342 3.675970 4.653941 17 O 3.575470 2.705633 3.104347 4.179879 4.336563 18 H 4.662533 3.494636 2.190799 2.646835 4.940493 19 H 2.652261 2.194203 3.495702 4.665061 3.731704 6 7 8 9 10 6 C 0.000000 7 C 2.815291 0.000000 8 H 4.228222 3.454714 0.000000 9 C 2.428088 1.355019 4.586482 0.000000 10 C 1.353991 2.437150 4.913549 1.450288 0.000000 11 H 3.389440 2.138737 5.536193 1.089843 2.180481 12 H 2.137380 3.395927 5.991633 2.182772 1.087207 13 H 2.698813 4.656741 3.747932 4.857767 4.027092 14 H 4.662477 2.705442 1.801505 4.031045 4.869892 15 O 4.247951 3.177849 4.025079 3.966027 4.455684 16 S 3.195044 2.578906 4.378805 2.924402 3.225977 17 O 2.332297 3.122966 4.712173 3.048485 2.663119 18 H 3.903436 1.090889 3.726993 2.138905 3.439738 19 H 1.090633 3.896110 4.942799 3.428734 2.137758 11 12 13 14 15 11 H 0.000000 12 H 2.464853 0.000000 13 H 5.915887 4.735730 0.000000 14 H 4.738723 5.926143 5.118817 0.000000 15 O 4.599870 5.292802 5.242623 3.651117 0.000000 16 S 3.554307 3.957625 4.779400 4.077809 1.416327 17 O 3.802321 3.256543 3.939672 4.857917 2.600295 18 H 2.498626 4.307697 5.611688 2.450335 3.274619 19 H 4.299494 2.499844 2.454954 5.614481 4.926550 16 17 18 19 16 S 0.000000 17 O 1.423124 0.000000 18 H 3.013426 3.906953 0.000000 19 H 3.866081 2.691449 4.980066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642898 1.0387494 0.8978955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5871693344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670249691609E-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=6.36D-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=7.93D-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 0.000579316 0.000667628 -0.000446721 2 6 -0.002097468 -0.000791852 0.001548269 3 6 -0.001789621 -0.000724807 0.001415426 4 6 0.000245039 0.000094917 -0.000820626 5 1 0.000293935 0.000099135 -0.000195372 6 6 -0.004773498 -0.001454760 0.003197603 7 6 -0.003526413 -0.000767028 0.003165909 8 1 0.000176999 0.000036853 -0.000199307 9 6 -0.000057096 -0.000338204 0.000515130 10 6 -0.000545653 -0.000476234 0.000509333 11 1 0.000112312 -0.000021842 -0.000069957 12 1 0.000077369 -0.000008942 -0.000016733 13 1 0.000012593 0.000087418 -0.000036985 14 1 0.000029111 0.000035078 -0.000095248 15 8 0.001695258 0.001185022 0.000621815 16 16 0.004676560 0.002119719 -0.005573651 17 8 0.006021167 0.000494084 -0.004355998 18 1 -0.000433681 -0.000067452 0.000356935 19 1 -0.000696228 -0.000168733 0.000480176 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021167 RMS 0.001840585 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683288 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438729 0.470540 -1.173193 2 6 0 -1.516786 -0.027795 -0.334007 3 6 0 -0.862860 0.782049 0.729112 4 6 0 -1.155182 2.073779 0.952363 5 1 0 -2.770092 1.498777 -1.159051 6 6 0 -1.160673 -1.460736 -0.396518 7 6 0 0.088613 0.075108 1.609280 8 1 0 -1.868341 2.636334 0.367205 9 6 0 0.173793 -1.276037 1.625323 10 6 0 -0.467872 -2.069725 0.593100 11 1 0 0.777845 -1.803173 2.363471 12 1 0 -0.296530 -3.143489 0.596934 13 1 0 -2.923114 -0.118606 -1.938572 14 1 0 -0.692905 2.661676 1.732119 15 8 0 1.874082 1.536523 -0.604469 16 16 0 1.628354 0.146863 -0.492517 17 8 0 0.923532 -0.780846 -1.306742 18 1 0 0.629579 0.690437 2.329559 19 1 0 -1.521724 -2.013861 -1.264448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342590 0.000000 3 C 2.489813 1.487847 0.000000 4 C 2.955648 2.490405 1.343078 0.000000 5 H 1.080404 2.140536 2.777839 2.719674 0.000000 6 C 2.442638 1.477852 2.527019 3.783161 3.454042 7 C 3.779680 2.522749 1.476402 2.444024 4.226427 8 H 2.718241 2.777206 2.140173 1.080497 2.106335 9 C 4.208028 2.873176 2.472562 3.666104 4.911088 10 C 3.668380 2.475728 2.882209 4.215458 4.593959 11 H 5.293781 3.961527 3.470795 4.556159 5.991569 12 H 4.558900 3.473216 3.968381 5.299386 5.545505 13 H 1.080521 2.135564 3.488891 4.036042 1.801942 14 H 4.036065 3.490116 2.137265 1.080436 3.745117 15 O 4.478851 3.744092 3.136642 3.448016 4.677321 16 S 4.136333 3.153972 2.846399 3.680864 4.649544 17 O 3.590070 2.732847 3.127066 4.192075 4.342966 18 H 4.661774 3.495329 2.190250 2.644934 4.937770 19 H 2.649807 2.193218 3.496498 4.664484 3.729365 6 7 8 9 10 6 C 0.000000 7 C 2.818291 0.000000 8 H 4.227299 3.454316 0.000000 9 C 2.429559 1.353922 4.589098 0.000000 10 C 1.352843 2.437746 4.915214 1.451606 0.000000 11 H 3.390082 2.138173 5.540452 1.089777 2.181072 12 H 2.136667 3.395960 5.994140 2.183155 1.087355 13 H 2.699156 4.657819 3.744175 4.861258 4.030439 14 H 4.663066 2.704846 1.801467 4.033379 4.871771 15 O 4.270427 3.197549 4.019884 3.971580 4.463625 16 S 3.220600 2.606435 4.377610 2.936944 3.238208 17 O 2.373745 3.151655 4.719510 3.066647 2.684514 18 H 3.906923 1.090906 3.725178 2.137921 3.440666 19 H 1.090691 3.900679 4.940319 3.430735 2.136401 11 12 13 14 15 11 H 0.000000 12 H 2.464018 0.000000 13 H 5.919666 4.741060 0.000000 14 H 4.743057 5.928380 5.116421 0.000000 15 O 4.600432 5.296927 5.247129 3.648977 0.000000 16 S 3.561275 3.964656 4.783033 4.081854 1.415651 17 O 3.812721 3.270262 3.954043 4.868111 2.601333 18 H 2.498244 4.307976 5.611873 2.447791 3.297449 19 H 4.300489 2.498380 2.451598 5.614891 4.957045 16 17 18 19 16 S 0.000000 17 O 1.421401 0.000000 18 H 3.042555 3.933671 0.000000 19 H 3.897127 2.738867 4.985802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606558 1.0311976 0.8928784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1079210464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173001723124E-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 0.000558362 0.000572538 -0.000416907 2 6 -0.002030910 -0.000726431 0.001492119 3 6 -0.001751895 -0.000668617 0.001382528 4 6 0.000232352 0.000076359 -0.000753615 5 1 0.000270438 0.000081650 -0.000176781 6 6 -0.004296260 -0.001291682 0.002953169 7 6 -0.003207164 -0.000735758 0.002826154 8 1 0.000163436 0.000029608 -0.000181102 9 6 -0.000118273 -0.000323892 0.000476488 10 6 -0.000574173 -0.000435217 0.000524855 11 1 0.000093894 -0.000017651 -0.000059395 12 1 0.000053859 -0.000009936 -0.000008997 13 1 0.000024685 0.000079417 -0.000043437 14 1 0.000035802 0.000034253 -0.000095543 15 8 0.001614222 0.001108662 0.000605290 16 16 0.004385847 0.002005407 -0.005241326 17 8 0.005573911 0.000436970 -0.004060450 18 1 -0.000400529 -0.000068816 0.000323679 19 1 -0.000627604 -0.000146864 0.000453271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573911 RMS 0.001708210 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05059 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436623 0.472752 -1.175045 2 6 0 -1.524848 -0.030826 -0.327690 3 6 0 -0.870007 0.779137 0.734727 4 6 0 -1.154257 2.074229 0.949434 5 1 0 -2.758013 1.504209 -1.167647 6 6 0 -1.177879 -1.465752 -0.384533 7 6 0 0.075703 0.072152 1.620514 8 1 0 -1.861230 2.638355 0.358241 9 6 0 0.173254 -1.277305 1.627373 10 6 0 -0.470368 -2.071568 0.595284 11 1 0 0.782513 -1.804462 2.361122 12 1 0 -0.294116 -3.144676 0.596808 13 1 0 -2.921736 -0.114992 -1.941002 14 1 0 -0.690935 2.663526 1.727515 15 8 0 1.879039 1.539940 -0.602606 16 16 0 1.635021 0.149877 -0.500531 17 8 0 0.940477 -0.779474 -1.319042 18 1 0 0.611029 0.687455 2.345034 19 1 0 -1.552177 -2.021895 -1.244959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342734 0.000000 3 C 2.489053 1.487812 0.000000 4 C 2.953405 2.489907 1.343190 0.000000 5 H 1.080394 2.140691 2.776567 2.716429 0.000000 6 C 2.442774 1.477373 2.527262 3.783052 3.454094 7 C 3.779870 2.523464 1.476081 2.443657 4.225468 8 H 2.715120 2.776360 2.140317 1.080536 2.102103 9 C 4.210428 2.873940 2.472683 3.668060 4.913378 10 C 3.670666 2.475568 2.881956 4.216723 4.596458 11 H 5.296511 3.962249 3.471450 4.559406 5.994568 12 H 4.562410 3.473537 3.968246 5.301052 5.549435 13 H 1.080494 2.135686 3.488350 4.033769 1.801859 14 H 4.033829 3.489815 2.137433 1.080439 3.741496 15 O 4.482356 3.758900 3.150323 3.448938 4.671488 16 S 4.139747 3.169748 2.863040 3.685864 4.645214 17 O 3.604666 2.760631 3.150411 4.204463 4.349364 18 H 4.661034 3.495905 2.189740 2.643307 4.935226 19 H 2.647715 2.192370 3.497183 4.663896 3.727389 6 7 8 9 10 6 C 0.000000 7 C 2.820785 0.000000 8 H 4.226390 3.454047 0.000000 9 C 2.430810 1.352996 4.591537 0.000000 10 C 1.351897 2.438201 4.916712 1.452690 0.000000 11 H 3.390646 2.137700 5.544324 1.089716 2.181569 12 H 2.136083 3.395986 5.996349 2.183477 1.087487 13 H 2.699664 4.658762 3.740603 4.864487 4.033626 14 H 4.663560 2.704515 1.801426 4.035715 4.873573 15 O 4.292608 3.216937 4.014891 3.977358 4.471872 16 S 3.245939 2.633695 4.376503 2.949846 3.250891 17 O 2.414895 3.180267 4.726986 3.085098 2.706406 18 H 3.909863 1.090917 3.723630 2.137046 3.441402 19 H 1.090746 3.904607 4.937984 3.432464 2.135245 11 12 13 14 15 11 H 0.000000 12 H 2.463353 0.000000 13 H 5.923179 4.745930 0.000000 14 H 4.747149 5.930529 5.114162 0.000000 15 O 4.601204 5.301586 5.251432 3.646460 0.000000 16 S 3.568652 3.972380 4.786350 4.085669 1.415004 17 O 3.823501 3.284643 3.968005 4.878244 2.602664 18 H 2.497863 4.308225 5.611992 2.445669 3.320114 19 H 4.301380 2.497090 2.448764 5.615203 4.987236 16 17 18 19 16 S 0.000000 17 O 1.419875 0.000000 18 H 3.071610 3.960539 0.000000 19 H 3.927976 2.786112 4.990800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571427 1.0235799 0.8877893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6294701399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270690626087E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000523600 0.000470944 -0.000377417 2 6 -0.001934893 -0.000659689 0.001413005 3 6 -0.001680297 -0.000606253 0.001321552 4 6 0.000213102 0.000052965 -0.000670609 5 1 0.000245698 0.000064639 -0.000158630 6 6 -0.003865873 -0.001146270 0.002712880 7 6 -0.002895997 -0.000692358 0.002509796 8 1 0.000148380 0.000022916 -0.000160900 9 6 -0.000181375 -0.000301746 0.000444309 10 6 -0.000613224 -0.000395232 0.000536359 11 1 0.000076447 -0.000014082 -0.000050192 12 1 0.000032762 -0.000010441 -0.000001342 13 1 0.000032549 0.000069011 -0.000045558 14 1 0.000039688 0.000031201 -0.000091868 15 8 0.001521801 0.001026327 0.000576137 16 16 0.004102064 0.001880586 -0.004889132 17 8 0.005161595 0.000402404 -0.003780903 18 1 -0.000364520 -0.000068019 0.000289868 19 1 -0.000561507 -0.000126904 0.000422644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161595 RMS 0.001579142 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027047 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35570 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434524 0.474704 -1.176873 2 6 0 -1.533143 -0.033830 -0.321199 3 6 0 -0.877402 0.776240 0.740521 4 6 0 -1.153357 2.074616 0.946645 5 1 0 -2.746179 1.509165 -1.176073 6 6 0 -1.194741 -1.470570 -0.372587 7 6 0 0.063042 0.069168 1.631345 8 1 0 -1.854290 2.640205 0.349622 9 6 0 0.172365 -1.278612 1.629455 10 6 0 -0.473255 -2.073398 0.597752 11 1 0 0.786634 -1.805654 2.359013 12 1 0 -0.292616 -3.145896 0.597083 13 1 0 -2.919940 -0.111648 -1.943667 14 1 0 -0.688653 2.665355 1.722808 15 8 0 1.884109 1.543379 -0.600693 16 16 0 1.641813 0.152948 -0.508640 17 8 0 0.957567 -0.778089 -1.331530 18 1 0 0.592781 0.684311 2.360106 19 1 0 -1.581975 -2.029656 -1.225408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342860 0.000000 3 C 2.488363 1.487770 0.000000 4 C 2.951345 2.489420 1.343287 0.000000 5 H 1.080388 2.140817 2.775398 2.713438 0.000000 6 C 2.442955 1.476949 2.527423 3.782913 3.454181 7 C 3.779998 2.524053 1.475789 2.443412 4.224560 8 H 2.712241 2.775536 2.140438 1.080571 2.098204 9 C 4.212537 2.874594 2.472778 3.669865 4.915342 10 C 3.672696 2.475413 2.881693 4.217853 4.598630 11 H 5.298904 3.962860 3.471989 4.562329 5.997134 12 H 4.565461 3.473773 3.968085 5.302529 5.552805 13 H 1.080468 2.135805 3.487861 4.031684 1.801785 14 H 4.031769 3.489517 2.137584 1.080440 3.738141 15 O 4.486049 3.774032 3.164379 3.450023 4.666025 16 S 4.143258 3.185964 2.880163 3.691021 4.641041 17 O 3.619349 2.788965 3.174341 4.217109 4.355850 18 H 4.660336 3.496380 2.189279 2.641935 4.932909 19 H 2.645943 2.191643 3.497764 4.663322 3.725729 6 7 8 9 10 6 C 0.000000 7 C 2.822862 0.000000 8 H 4.225525 3.453868 0.000000 9 C 2.431871 1.352208 4.593738 0.000000 10 C 1.351111 2.438549 4.918016 1.453589 0.000000 11 H 3.391130 2.137298 5.547773 1.089658 2.181982 12 H 2.135604 3.396002 5.998252 2.183746 1.087604 13 H 2.700236 4.659569 3.737310 4.867377 4.036526 14 H 4.663976 2.704366 1.801383 4.037938 4.875236 15 O 4.314537 3.235981 4.010205 3.983373 4.480459 16 S 3.271140 2.660652 4.375591 2.963121 3.264082 17 O 2.455917 3.208839 4.734717 3.103948 2.728957 18 H 3.912333 1.090924 3.722328 2.136274 3.441988 19 H 1.090794 3.907964 4.935835 3.433951 2.134265 11 12 13 14 15 11 H 0.000000 12 H 2.462809 0.000000 13 H 5.926331 4.750252 0.000000 14 H 4.750910 5.932515 5.112086 0.000000 15 O 4.602210 5.306797 5.255623 3.643705 0.000000 16 S 3.576434 3.980829 4.789457 4.089330 1.414384 17 O 3.834738 3.299850 3.981697 4.888387 2.604192 18 H 2.497499 4.308441 5.612060 2.443922 3.342433 19 H 4.302158 2.495979 2.446384 5.615436 5.017029 16 17 18 19 16 S 0.000000 17 O 1.418510 0.000000 18 H 3.100406 3.987463 0.000000 19 H 3.958576 2.833188 4.995106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537647 1.0158800 0.8826269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1515799585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360403382956E-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 0.000476702 0.000370202 -0.000331222 2 6 -0.001819091 -0.000593972 0.001318542 3 6 -0.001584959 -0.000542312 0.001240592 4 6 0.000186866 0.000027313 -0.000578153 5 1 0.000220747 0.000048791 -0.000141314 6 6 -0.003478049 -0.001016172 0.002480727 7 6 -0.002598444 -0.000641139 0.002217446 8 1 0.000132489 0.000016996 -0.000139953 9 6 -0.000244543 -0.000276812 0.000419562 10 6 -0.000658571 -0.000358241 0.000547228 11 1 0.000059892 -0.000011236 -0.000041691 12 1 0.000013533 -0.000010867 0.000006438 13 1 0.000036342 0.000057445 -0.000044173 14 1 0.000040878 0.000026666 -0.000085120 15 8 0.001423268 0.000942996 0.000537611 16 16 0.003833835 0.001750432 -0.004531263 17 8 0.004786195 0.000384421 -0.003522235 18 1 -0.000327494 -0.000065476 0.000256722 19 1 -0.000499597 -0.000109036 0.000390257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786195 RMS 0.001455835 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66081 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432494 0.476355 -1.178630 2 6 0 -1.541597 -0.036792 -0.314601 3 6 0 -0.884958 0.773388 0.746416 4 6 0 -1.152526 2.074917 0.944069 5 1 0 -2.734683 1.513601 -1.184296 6 6 0 -1.211303 -1.475210 -0.360697 7 6 0 0.050671 0.066186 1.641761 8 1 0 -1.847614 2.641873 0.341482 9 6 0 0.171073 -1.279937 1.631606 10 6 0 -0.476622 -2.075218 0.600532 11 1 0 0.790137 -1.806765 2.357174 12 1 0 -0.292109 -3.147159 0.597839 13 1 0 -2.917876 -0.108682 -1.946417 14 1 0 -0.686165 2.667074 1.718153 15 8 0 1.889271 1.546830 -0.598761 16 16 0 1.648750 0.156061 -0.516818 17 8 0 0.974875 -0.776640 -1.344253 18 1 0 0.574999 0.681056 2.374656 19 1 0 -1.611056 -2.037132 -1.205895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342968 0.000000 3 C 2.487750 1.487724 0.000000 4 C 2.949503 2.488963 1.343367 0.000000 5 H 1.080384 2.140921 2.774355 2.710762 0.000000 6 C 2.443139 1.476572 2.527527 3.782759 3.454272 7 C 3.780073 2.524534 1.475526 2.443246 4.223719 8 H 2.709667 2.774768 2.140541 1.080601 2.094728 9 C 4.214327 2.875130 2.472834 3.671466 4.916968 10 C 3.674422 2.475242 2.881419 4.218825 4.600443 11 H 5.300933 3.963353 3.472416 4.564894 5.999266 12 H 4.568035 3.473924 3.967900 5.303797 5.555615 13 H 1.080444 2.135915 3.487428 4.029823 1.801719 14 H 4.029922 3.489233 2.137718 1.080440 3.735122 15 O 4.489969 3.789388 3.178689 3.451336 4.660998 16 S 4.146943 3.202562 2.897677 3.696396 4.637125 17 O 3.634225 2.817834 3.198822 4.230085 4.362523 18 H 4.659695 3.496768 2.188873 2.640789 4.930848 19 H 2.644451 2.191025 3.498251 4.662782 3.724341 6 7 8 9 10 6 C 0.000000 7 C 2.824591 0.000000 8 H 4.224727 3.453748 0.000000 9 C 2.432769 1.351536 4.595663 0.000000 10 C 1.350454 2.438812 4.919113 1.454336 0.000000 11 H 3.391535 2.136954 5.550777 1.089604 2.182323 12 H 2.135210 3.396006 5.999850 2.183971 1.087708 13 H 2.700796 4.660243 3.734366 4.869876 4.039051 14 H 4.664322 2.704326 1.801339 4.039956 4.876712 15 O 4.336238 3.254642 4.005931 3.989656 4.489431 16 S 3.296259 2.687266 4.374986 2.976801 3.277848 17 O 2.496950 3.237404 4.742824 3.123322 2.752333 18 H 3.914398 1.090927 3.721244 2.135597 3.442451 19 H 1.090834 3.910809 4.933906 3.435220 2.133441 11 12 13 14 15 11 H 0.000000 12 H 2.462351 0.000000 13 H 5.929059 4.753970 0.000000 14 H 4.754266 5.934281 5.110228 0.000000 15 O 4.603504 5.312608 5.259806 3.640866 0.000000 16 S 3.584652 3.990070 4.792485 4.092934 1.413791 17 O 3.846537 3.316071 3.995282 4.898627 2.605838 18 H 2.497167 4.308618 5.612088 2.442498 3.364236 19 H 4.302819 2.495042 2.444396 5.615607 5.046354 16 17 18 19 16 S 0.000000 17 O 1.417281 0.000000 18 H 3.128767 4.014357 0.000000 19 H 3.988892 2.880108 4.998773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505306 1.0080808 0.8773861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6737563502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000210 -0.000041 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442567234990E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000420082 0.000275770 -0.000280983 2 6 -0.001691247 -0.000530985 0.001215154 3 6 -0.001474455 -0.000480144 0.001146798 4 6 0.000153872 0.000001616 -0.000481999 5 1 0.000196220 0.000034560 -0.000124938 6 6 -0.003127666 -0.000899146 0.002258772 7 6 -0.002317603 -0.000585535 0.001948685 8 1 0.000116194 0.000011907 -0.000119211 9 6 -0.000305991 -0.000252704 0.000402392 10 6 -0.000706275 -0.000325605 0.000559259 11 1 0.000044272 -0.000009168 -0.000033509 12 1 -0.000004077 -0.000011462 0.000014392 13 1 0.000036609 0.000045759 -0.000040254 14 1 0.000039695 0.000021374 -0.000076269 15 8 0.001322685 0.000861716 0.000492773 16 16 0.003584954 0.001618799 -0.004178585 17 8 0.004445933 0.000378026 -0.003284793 18 1 -0.000290667 -0.000061556 0.000224985 19 1 -0.000442534 -0.000093220 0.000357332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445933 RMS 0.001339711 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465618 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96592 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430600 0.477676 -1.180271 2 6 0 -1.550143 -0.039697 -0.307958 3 6 0 -0.892597 0.770601 0.752341 4 6 0 -1.151816 2.075107 0.941769 5 1 0 -2.723622 1.517492 -1.192273 6 6 0 -1.227589 -1.479684 -0.348885 7 6 0 0.038631 0.063230 1.651743 8 1 0 -1.841307 2.643346 0.333937 9 6 0 0.169322 -1.281274 1.633870 10 6 0 -0.480553 -2.077037 0.603662 11 1 0 0.792942 -1.807819 2.355655 12 1 0 -0.292691 -3.148485 0.599170 13 1 0 -2.915705 -0.106168 -1.949109 14 1 0 -0.683587 2.668613 1.713689 15 8 0 1.894508 1.550284 -0.596838 16 16 0 1.655855 0.159205 -0.525046 17 8 0 0.992469 -0.775083 -1.357254 18 1 0 0.557840 0.677744 2.388568 19 1 0 -1.639357 -2.044314 -1.186516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343060 0.000000 3 C 2.487217 1.487677 0.000000 4 C 2.947902 2.488549 1.343433 0.000000 5 H 1.080382 2.141005 2.773450 2.708439 0.000000 6 C 2.443296 1.476238 2.527587 3.782600 3.454342 7 C 3.780102 2.524921 1.475291 2.443128 4.222955 8 H 2.707438 2.774081 2.140628 1.080626 2.091733 9 C 4.215790 2.875546 2.472843 3.672832 4.918262 10 C 3.675820 2.475041 2.881133 4.219622 4.601889 11 H 5.302592 3.963728 3.472737 4.567085 6.000976 12 H 4.570132 3.473993 3.967692 5.304845 5.557880 13 H 1.080423 2.136014 3.487051 4.028206 1.801658 14 H 4.028308 3.488971 2.137833 1.080439 3.732484 15 O 4.494157 3.804879 3.193141 3.452946 4.656473 16 S 4.150887 3.219489 2.915499 3.702059 4.633568 17 O 3.649401 2.847224 3.223818 4.243471 4.369491 18 H 4.659122 3.497080 2.188522 2.639843 4.929056 19 H 2.643206 2.190506 3.498652 4.662288 3.723188 6 7 8 9 10 6 C 0.000000 7 C 2.826024 0.000000 8 H 4.224011 3.453661 0.000000 9 C 2.433525 1.350959 4.597292 0.000000 10 C 1.349903 2.439010 4.920002 1.454959 0.000000 11 H 3.391866 2.136656 5.553330 1.089553 2.182601 12 H 2.134886 3.395998 6.001155 2.184156 1.087802 13 H 2.701296 4.660787 3.731818 4.871961 4.041154 14 H 4.664603 2.704341 1.801296 4.041711 4.877969 15 O 4.357714 3.272877 4.002179 3.996254 4.498842 16 S 3.321331 2.713491 4.374809 2.990932 3.292264 17 O 2.538095 3.265981 4.751428 3.143345 2.776701 18 H 3.916108 1.090924 3.720350 2.135009 3.442814 19 H 1.090865 3.913196 4.932213 3.436296 2.132753 11 12 13 14 15 11 H 0.000000 12 H 2.461956 0.000000 13 H 5.931330 4.757060 0.000000 14 H 4.757174 5.935789 5.108606 0.000000 15 O 4.605162 5.319089 5.264088 3.638100 0.000000 16 S 3.593360 4.000188 4.795576 4.096591 1.413228 17 O 3.859021 3.333507 4.008936 4.909063 2.607535 18 H 2.496873 4.308756 5.612083 2.441345 3.385360 19 H 4.303369 2.494269 2.442749 5.615726 5.075142 16 17 18 19 16 S 0.000000 17 O 1.416172 0.000000 18 H 3.156528 4.041137 0.000000 19 H 4.018888 2.926877 5.001850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474448 1.0001670 0.8720598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1954147176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000220 -0.000053 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517675309322E-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 0.000356608 0.000191283 -0.000229040 2 6 -0.001557430 -0.000471928 0.001108092 3 6 -0.001355765 -0.000421999 0.001046218 4 6 0.000115000 -0.000022393 -0.000386875 5 1 0.000172521 0.000022223 -0.000109495 6 6 -0.002809963 -0.000793439 0.002048009 7 6 -0.002055257 -0.000528199 0.001702909 8 1 0.000099815 0.000007629 -0.000099386 9 6 -0.000364027 -0.000231655 0.000392247 10 6 -0.000752790 -0.000298030 0.000572906 11 1 0.000029690 -0.000007875 -0.000025478 12 1 -0.000020114 -0.000012334 0.000022399 13 1 0.000034084 0.000034729 -0.000034723 14 1 0.000036573 0.000015944 -0.000066223 15 8 0.001223164 0.000784247 0.000444339 16 16 0.003356219 0.001488615 -0.003839178 17 8 0.004137009 0.000379108 -0.003066470 18 1 -0.000254879 -0.000056596 0.000195135 19 1 -0.000390459 -0.000079331 0.000324612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137009 RMS 0.001231514 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27103 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428910 0.478655 -1.181751 2 6 0 -1.558715 -0.042531 -0.301332 3 6 0 -0.900248 0.767896 0.758230 4 6 0 -1.151286 2.075170 0.939799 5 1 0 -2.713091 1.520830 -1.199950 6 6 0 -1.243599 -1.483996 -0.337184 7 6 0 0.026970 0.060323 1.661268 8 1 0 -1.835475 2.644612 0.327087 9 6 0 0.167060 -1.282621 1.636293 10 6 0 -0.485121 -2.078867 0.607182 11 1 0 0.794967 -1.808842 2.354518 12 1 0 -0.294460 -3.149899 0.601174 13 1 0 -2.913585 -0.104152 -1.951620 14 1 0 -0.681047 2.669920 1.709537 15 8 0 1.899804 1.553734 -0.594952 16 16 0 1.663150 0.162366 -0.533308 17 8 0 1.010401 -0.773382 -1.370566 18 1 0 0.541455 0.674426 2.401729 19 1 0 -1.666809 -2.051188 -1.167377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343136 0.000000 3 C 2.486764 1.487630 0.000000 4 C 2.946550 2.488185 1.343485 0.000000 5 H 1.080379 2.141074 2.772684 2.706483 0.000000 6 C 2.443411 1.475942 2.527615 3.782442 3.454382 7 C 3.780093 2.525227 1.475083 2.443033 4.222272 8 H 2.705573 2.773490 2.140700 1.080646 2.089243 9 C 4.216933 2.875850 2.472805 3.673949 4.919236 10 C 3.676889 2.474806 2.880834 4.220241 4.602976 11 H 5.303888 3.963989 3.472963 4.568904 6.002285 12 H 4.571772 3.473987 3.967463 5.305672 5.559633 13 H 1.080404 2.136100 3.486729 4.026841 1.801602 14 H 4.026936 3.488737 2.137926 1.080439 3.730245 15 O 4.498655 3.820423 3.207638 3.454926 4.652516 16 S 4.155175 3.236697 2.933556 3.708088 4.630477 17 O 3.664985 2.877110 3.249291 4.257338 4.376861 18 H 4.658618 3.497324 2.188226 2.639070 4.927530 19 H 2.642179 2.190073 3.498973 4.661843 3.722241 6 7 8 9 10 6 C 0.000000 7 C 2.827203 0.000000 8 H 4.223385 3.453591 0.000000 9 C 2.434157 1.350463 4.598623 0.000000 10 C 1.349439 2.439153 4.920687 1.455479 0.000000 11 H 3.392128 2.136398 5.555444 1.089506 2.182825 12 H 2.134622 3.395974 6.002183 2.184307 1.087886 13 H 2.701709 4.661210 3.729682 4.873632 4.042821 14 H 4.664821 2.704369 1.801253 4.043171 4.878991 15 O 4.378953 3.290640 3.999060 4.003220 4.508746 16 S 3.346366 2.739281 4.375180 3.005569 3.307403 17 O 2.579412 3.294573 4.760642 3.164135 2.802207 18 H 3.917505 1.090917 3.719619 2.134502 3.443092 19 H 1.090887 3.915175 4.930761 3.437199 2.132185 11 12 13 14 15 11 H 0.000000 12 H 2.461605 0.000000 13 H 5.933140 4.759532 0.000000 14 H 4.759614 5.937020 5.107228 0.000000 15 O 4.607273 5.326319 5.268572 3.635565 0.000000 16 S 3.602630 4.011283 4.798870 4.100419 1.412696 17 O 3.872317 3.352350 4.022830 4.919792 2.609230 18 H 2.496621 4.308853 5.612053 2.440417 3.405642 19 H 4.303815 2.493648 2.441401 5.615801 5.103319 16 17 18 19 16 S 0.000000 17 O 1.415170 0.000000 18 H 3.183527 4.067710 0.000000 19 H 4.048518 2.973471 5.004390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445080 0.9921277 0.8666405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7160203628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586254186254E-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=7.54D-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=1.37D-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 0.000289308 0.000118760 -0.000177436 2 6 -0.001422310 -0.000417580 0.001001484 3 6 -0.001234419 -0.000369228 0.000943776 4 6 0.000071705 -0.000043485 -0.000296437 5 1 0.000149926 0.000011915 -0.000094976 6 6 -0.002520998 -0.000697733 0.001848914 7 6 -0.001812529 -0.000471185 0.001479635 8 1 0.000083648 0.000004106 -0.000080979 9 6 -0.000417110 -0.000214724 0.000388030 10 6 -0.000794964 -0.000275597 0.000587596 11 1 0.000016280 -0.000007297 -0.000017580 12 1 -0.000034489 -0.000013467 0.000030247 13 1 0.000029555 0.000024871 -0.000028361 14 1 0.000031992 0.000010837 -0.000055754 15 8 0.001127029 0.000711485 0.000394588 16 16 0.003146736 0.001362159 -0.003518745 17 8 0.003854684 0.000384328 -0.002864068 18 1 -0.000220767 -0.000050918 0.000167497 19 1 -0.000343277 -0.000067246 0.000292567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854684 RMS 0.001131517 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688791 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57612 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427489 0.479294 -1.183026 2 6 0 -1.567254 -0.045285 -0.294774 3 6 0 -0.907847 0.765285 0.764027 4 6 0 -1.150999 2.075094 0.938202 5 1 0 -2.703185 1.523619 -1.207260 6 6 0 -1.259316 -1.488148 -0.325630 7 6 0 0.015732 0.057485 1.670310 8 1 0 -1.830230 2.645658 0.321008 9 6 0 0.164244 -1.283990 1.638924 10 6 0 -0.490384 -2.080724 0.611132 11 1 0 0.796130 -1.809867 2.353835 12 1 0 -0.297503 -3.151428 0.603942 13 1 0 -2.911662 -0.102645 -1.953845 14 1 0 -0.678669 2.670961 1.705794 15 8 0 1.905147 1.557172 -0.593129 16 16 0 1.670656 0.165534 -0.541591 17 8 0 1.028705 -0.771508 -1.384206 18 1 0 0.525982 0.671155 2.414036 19 1 0 -1.693335 -2.057738 -1.148587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343197 0.000000 3 C 2.486387 1.487583 0.000000 4 C 2.945439 2.487872 1.343524 0.000000 5 H 1.080375 2.141128 2.772054 2.704887 0.000000 6 C 2.443478 1.475680 2.527617 3.782287 3.454384 7 C 3.780050 2.525463 1.474899 2.442947 4.221667 8 H 2.704065 2.772999 2.140761 1.080660 2.087253 9 C 4.217778 2.876050 2.472721 3.674822 4.919916 10 C 3.677646 2.474536 2.880525 4.220689 4.603730 11 H 5.304844 3.964147 3.473102 4.570366 6.003227 12 H 4.572991 3.473915 3.967215 5.306291 5.560920 13 H 1.080388 2.136173 3.486460 4.025719 1.801551 14 H 4.025799 3.488531 2.138000 1.080440 3.728397 15 O 4.503503 3.835943 3.222095 3.457347 4.649195 16 S 4.159889 3.254140 2.951782 3.714558 4.627958 17 O 3.681067 2.907450 3.275191 4.271748 4.384737 18 H 4.658182 3.497511 2.187980 2.638446 4.926257 19 H 2.641344 2.189716 3.499221 4.661450 3.721472 6 7 8 9 10 6 C 0.000000 7 C 2.828163 0.000000 8 H 4.222847 3.453524 0.000000 9 C 2.434682 1.350035 4.599669 0.000000 10 C 1.349047 2.439252 4.921184 1.455912 0.000000 11 H 3.392329 2.136172 5.557145 1.089461 2.183001 12 H 2.134407 3.395936 6.002959 2.184428 1.087962 13 H 2.702026 4.661520 3.727951 4.874911 4.044069 14 H 4.664978 2.704386 1.801212 4.044330 4.879779 15 O 4.399927 3.307885 3.996685 4.010612 4.519193 16 S 3.371356 2.764589 4.376219 3.020768 3.323333 17 O 2.620915 3.323163 4.770564 3.185788 2.828967 18 H 3.918629 1.090906 3.719027 2.134068 3.443299 19 H 1.090900 3.916792 4.929542 3.437950 2.131720 11 12 13 14 15 11 H 0.000000 12 H 2.461289 0.000000 13 H 5.934512 4.761426 0.000000 14 H 4.761597 5.937978 5.106085 0.000000 15 O 4.609931 5.334376 5.273348 3.633411 0.000000 16 S 3.612546 4.023448 4.802501 4.104537 1.412197 17 O 3.886545 3.372770 4.037122 4.930904 2.610882 18 H 2.496413 4.308911 5.612000 2.439675 3.424933 19 H 4.304165 2.493164 2.440317 5.615837 5.130807 16 17 18 19 16 S 0.000000 17 O 1.414266 0.000000 18 H 3.209620 4.093977 0.000000 19 H 4.077722 3.019835 5.006447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2417179 0.9839574 0.8611217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2352000694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000256 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648840717565E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=6.45D-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 0.000221125 0.000058910 -0.000127946 2 6 -0.001289438 -0.000368384 0.000898436 3 6 -0.001114681 -0.000322460 0.000843300 4 6 0.000025858 -0.000060929 -0.000213281 5 1 0.000128652 0.000003645 -0.000081406 6 6 -0.002257720 -0.000611162 0.001661803 7 6 -0.001590224 -0.000416110 0.001278534 8 1 0.000068003 0.000001266 -0.000064321 9 6 -0.000463905 -0.000202032 0.000388287 10 6 -0.000830092 -0.000257832 0.000602047 11 1 0.000004171 -0.000007328 -0.000009899 12 1 -0.000047053 -0.000014752 0.000037668 13 1 0.000023770 0.000016460 -0.000021788 14 1 0.000026428 0.000006349 -0.000045460 15 8 0.001035942 0.000643809 0.000345312 16 16 0.002954772 0.001241145 -0.003220962 17 8 0.003594034 0.000391042 -0.002674181 18 1 -0.000188855 -0.000044846 0.000142299 19 1 -0.000300787 -0.000056790 0.000261560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594034 RMS 0.001039649 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667992 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88121 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426395 0.479607 -1.184060 2 6 0 -1.575707 -0.047950 -0.288335 3 6 0 -0.915338 0.762777 0.769685 4 6 0 -1.151015 2.074872 0.937007 5 1 0 -2.693995 1.525879 -1.214134 6 6 0 -1.274711 -1.492136 -0.314270 7 6 0 0.004958 0.054732 1.678849 8 1 0 -1.825679 2.646472 0.315759 9 6 0 0.160836 -1.285391 1.641808 10 6 0 -0.496381 -2.082626 0.615547 11 1 0 0.796363 -1.810926 2.353673 12 1 0 -0.301882 -3.153101 0.607550 13 1 0 -2.910064 -0.101638 -1.955700 14 1 0 -0.676575 2.671721 1.702535 15 8 0 1.910527 1.560592 -0.591390 16 16 0 1.678389 0.168695 -0.549887 17 8 0 1.047389 -0.769440 -1.398172 18 1 0 0.511542 0.667979 2.425404 19 1 0 -1.718852 -2.063948 -1.130262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343247 0.000000 3 C 2.486081 1.487538 0.000000 4 C 2.944553 2.487609 1.343552 0.000000 5 H 1.080370 2.141171 2.771549 2.703625 0.000000 6 C 2.443498 1.475448 2.527596 3.782134 3.454351 7 C 3.779980 2.525640 1.474738 2.442860 4.221134 8 H 2.702892 2.772603 2.140812 1.080670 2.085731 9 C 4.218355 2.876159 2.472599 3.675468 4.920336 10 C 3.678121 2.474238 2.880209 4.220979 4.604188 11 H 5.305494 3.964216 3.473167 4.571504 6.003842 12 H 4.573838 3.473788 3.966953 5.306719 5.561798 13 H 1.080375 2.136235 3.486240 4.024823 1.801504 14 H 4.024881 3.488353 2.138055 1.080442 3.726915 15 O 4.508734 3.851373 3.236441 3.460278 4.646573 16 S 4.165105 3.271771 2.970122 3.721544 4.626113 17 O 3.697721 2.938183 3.301453 4.286741 4.393212 18 H 4.657810 3.497648 2.187780 2.637948 4.925211 19 H 2.640678 2.189425 3.499401 4.661102 3.720859 6 7 8 9 10 6 C 0.000000 7 C 2.828936 0.000000 8 H 4.222391 3.453456 0.000000 9 C 2.435114 1.349667 4.600456 0.000000 10 C 1.348716 2.439314 4.921511 1.456272 0.000000 11 H 3.392476 2.135976 5.558471 1.089419 2.183138 12 H 2.134233 3.395884 6.003511 2.184522 1.088031 13 H 2.702251 4.661733 3.726597 4.875835 4.044934 14 H 4.665080 2.704381 1.801173 4.045204 4.880350 15 O 4.420598 3.324574 3.995158 4.018484 4.530225 16 S 3.396274 2.789377 4.378037 3.036587 3.340105 17 O 2.662571 3.351713 4.781269 3.208373 2.857052 18 H 3.919517 1.090891 3.718553 2.133699 3.443446 19 H 1.090905 3.918090 4.928534 3.438568 2.131346 11 12 13 14 15 11 H 0.000000 12 H 2.461000 0.000000 13 H 5.935484 4.762803 0.000000 14 H 4.763155 5.938681 5.105162 0.000000 15 O 4.613231 5.343324 5.278489 3.631776 0.000000 16 S 3.623193 4.036764 4.806588 4.109063 1.411733 17 O 3.901801 3.394892 4.051941 4.942471 2.612462 18 H 2.496245 4.308933 5.611931 2.439086 3.443105 19 H 4.304432 2.492800 2.439466 5.615838 5.157525 16 17 18 19 16 S 0.000000 17 O 1.413452 0.000000 18 H 3.234683 4.119835 0.000000 19 H 4.106431 3.065879 5.008078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390696 0.9756578 0.8554998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7528155859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705963975247E-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=1.87D-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=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-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 0.000154763 0.000011435 -0.000082024 2 6 -0.001161534 -0.000324434 0.000801132 3 6 -0.000999759 -0.000281771 0.000747660 4 6 -0.000020429 -0.000074438 -0.000139076 5 1 0.000108883 -0.000002683 -0.000068850 6 6 -0.002017797 -0.000533161 0.001487027 7 6 -0.001388940 -0.000364283 0.001099349 8 1 0.000053201 -0.000000964 -0.000049602 9 6 -0.000503301 -0.000192976 0.000391389 10 6 -0.000856022 -0.000243862 0.000614545 11 1 -0.000006534 -0.000007817 -0.000002567 12 1 -0.000057657 -0.000016020 0.000044370 13 1 0.000017381 0.000009587 -0.000015447 14 1 0.000020326 0.000002626 -0.000035760 15 8 0.000950984 0.000581216 0.000297810 16 16 0.002778330 0.001126865 -0.002947767 17 8 0.003350460 0.000397230 -0.002493773 18 1 -0.000159599 -0.000038702 0.000119681 19 1 -0.000262756 -0.000047850 0.000231900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350460 RMS 0.000955584 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551334 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18630 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425677 0.479615 -1.184821 2 6 0 -1.584023 -0.050519 -0.282053 3 6 0 -0.922676 0.760376 0.775166 4 6 0 -1.151388 2.074502 0.936232 5 1 0 -2.685599 1.527640 -1.220506 6 6 0 -1.289745 -1.495958 -0.303148 7 6 0 -0.005322 0.052078 1.686874 8 1 0 -1.821910 2.647047 0.311370 9 6 0 0.156816 -1.286840 1.644986 10 6 0 -0.503126 -2.084585 0.620447 11 1 0 0.795612 -1.812050 2.354099 12 1 0 -0.307626 -3.154938 0.612052 13 1 0 -2.908897 -0.101098 -1.957127 14 1 0 -0.674875 2.672199 1.699812 15 8 0 1.915937 1.563986 -0.589758 16 16 0 1.686362 0.171839 -0.558193 17 8 0 1.066438 -0.767167 -1.412441 18 1 0 0.498219 0.664939 2.435775 19 1 0 -1.743281 -2.069805 -1.112516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343285 0.000000 3 C 2.485837 1.487495 0.000000 4 C 2.943866 2.487390 1.343570 0.000000 5 H 1.080365 2.141202 2.771154 2.702662 0.000000 6 C 2.443477 1.475242 2.527557 3.781983 3.454287 7 C 3.779886 2.525766 1.474597 2.442771 4.220667 8 H 2.702014 2.772292 2.140854 1.080675 2.084628 9 C 4.218702 2.876194 2.472445 3.675915 4.920535 10 C 3.678358 2.473918 2.879889 4.221134 4.604396 11 H 5.305883 3.964209 3.473171 4.572357 6.004178 12 H 4.574371 3.473619 3.966683 5.306983 5.562334 13 H 1.080363 2.136287 3.486063 4.024127 1.801460 14 H 4.024157 3.488199 2.138094 1.080444 3.725759 15 O 4.514374 3.866656 3.250620 3.463778 4.644706 16 S 4.170882 3.289546 2.988528 3.729110 4.625030 17 O 3.714989 2.969226 3.328000 4.302337 4.402358 18 H 4.657492 3.497743 2.187619 2.637556 4.924362 19 H 2.640158 2.189189 3.499522 4.660793 3.720381 6 7 8 9 10 6 C 0.000000 7 C 2.829549 0.000000 8 H 4.222004 3.453385 0.000000 9 C 2.435466 1.349350 4.601017 0.000000 10 C 1.348436 2.439344 4.921692 1.456571 0.000000 11 H 3.392578 2.135804 5.559470 1.089379 2.183241 12 H 2.134095 3.395818 6.003873 2.184594 1.088093 13 H 2.702394 4.661861 3.725576 4.876453 4.045472 14 H 4.665131 2.704349 1.801136 4.045826 4.880730 15 O 4.440924 3.340683 3.994565 4.026885 4.541865 16 S 3.421083 2.813621 4.380726 3.053073 3.357752 17 O 2.704305 3.380176 4.792800 3.231924 2.886478 18 H 3.920203 1.090874 3.718178 2.133389 3.443543 19 H 1.090904 3.919116 4.927709 3.439072 2.131048 11 12 13 14 15 11 H 0.000000 12 H 2.460734 0.000000 13 H 5.936110 4.763740 0.000000 14 H 4.764338 5.939160 5.104433 0.000000 15 O 4.617255 5.353207 5.284054 3.630782 0.000000 16 S 3.634652 4.051284 4.811228 4.114101 1.411303 17 O 3.918156 3.418782 4.067384 4.954547 2.613949 18 H 2.496115 4.308923 5.611848 2.438624 3.460067 19 H 4.304629 2.492539 2.438818 5.615806 5.183395 16 17 18 19 16 S 0.000000 17 O 1.412721 0.000000 18 H 3.258631 4.145187 0.000000 19 H 4.134572 3.111485 5.009343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365564 0.9672367 0.8497745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2689903462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758130545591E-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=1.90D-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=5.62D-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 0.000092518 -0.000024647 -0.000040820 2 6 -0.001040607 -0.000285632 0.000711022 3 6 -0.000892017 -0.000246838 0.000658885 4 6 -0.000065036 -0.000084084 -0.000074693 5 1 0.000090771 -0.000007245 -0.000057387 6 6 -0.001799457 -0.000463338 0.001324969 7 6 -0.001209042 -0.000316739 0.000941738 8 1 0.000039571 -0.000002662 -0.000036881 9 6 -0.000534532 -0.000186524 0.000395726 10 6 -0.000871291 -0.000232574 0.000623333 11 1 -0.000015766 -0.000008594 0.000004252 12 1 -0.000066160 -0.000017082 0.000050081 13 1 0.000010937 0.000004194 -0.000009646 14 1 0.000014089 -0.000000305 -0.000026933 15 8 0.000872762 0.000523547 0.000252927 16 16 0.002615488 0.001020197 -0.002699649 17 8 0.003120049 0.000401411 -0.002320531 18 1 -0.000133359 -0.000032798 0.000099711 19 1 -0.000228918 -0.000040286 0.000203897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120049 RMS 0.000878819 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348586 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49138 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425370 0.479350 -1.185289 2 6 0 -1.592163 -0.052989 -0.275963 3 6 0 -0.929828 0.758081 0.780444 4 6 0 -1.152162 2.073989 0.935883 5 1 0 -2.678058 1.528940 -1.226319 6 6 0 -1.304379 -1.499611 -0.292311 7 6 0 -0.015096 0.049529 1.694388 8 1 0 -1.818990 2.647379 0.307848 9 6 0 0.152173 -1.288350 1.648491 10 6 0 -0.510610 -2.086612 0.625839 11 1 0 0.793845 -1.813267 2.355162 12 1 0 -0.314722 -3.156952 0.617466 13 1 0 -2.908238 -0.100981 -1.958090 14 1 0 -0.673662 2.672409 1.697655 15 8 0 1.921373 1.567346 -0.588251 16 16 0 1.694584 0.174956 -0.566509 17 8 0 1.085811 -0.764685 -1.426971 18 1 0 0.486057 0.662067 2.445127 19 1 0 -1.766552 -2.075299 -1.095453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343314 0.000000 3 C 2.485648 1.487453 0.000000 4 C 2.943349 2.487208 1.343580 0.000000 5 H 1.080359 2.141225 2.770854 2.701954 0.000000 6 C 2.443423 1.475060 2.527502 3.781831 3.454198 7 C 3.779776 2.525853 1.474474 2.442680 4.220255 8 H 2.701389 2.772052 2.140889 1.080677 2.083884 9 C 4.218862 2.876169 2.472268 3.676197 4.920555 10 C 3.678404 2.473586 2.879571 4.221175 4.604405 11 H 5.306056 3.964143 3.473127 4.572970 6.004288 12 H 4.574653 3.473422 3.966409 5.307112 5.562597 13 H 1.080354 2.136330 3.485923 4.023602 1.801419 14 H 4.023600 3.488066 2.138118 1.080447 3.724883 15 O 4.520439 3.881745 3.264595 3.467894 4.643638 16 S 4.177268 3.307428 3.006968 3.737308 4.624783 17 O 3.732884 3.000479 3.354743 4.318527 4.412220 18 H 4.657222 3.497804 2.187491 2.637253 4.923679 19 H 2.639761 2.188998 3.499591 4.660514 3.720014 6 7 8 9 10 6 C 0.000000 7 C 2.830028 0.000000 8 H 4.221675 3.453310 0.000000 9 C 2.435752 1.349076 4.601388 0.000000 10 C 1.348199 2.439351 4.921753 1.456819 0.000000 11 H 3.392645 2.135654 5.560195 1.089342 2.183318 12 H 2.133986 3.395741 6.004077 2.184646 1.088150 13 H 2.702470 4.661922 3.724837 4.876821 4.045744 14 H 4.665138 2.704296 1.801102 4.046236 4.880948 15 O 4.460861 3.356207 3.994969 4.035850 4.554116 16 S 3.445742 2.837321 4.384356 3.070264 3.376280 17 O 2.746011 3.408493 4.805168 3.256436 2.917205 18 H 3.920724 1.090855 3.717885 2.133128 3.443601 19 H 1.090897 3.919911 4.927036 3.439480 2.130813 11 12 13 14 15 11 H 0.000000 12 H 2.460487 0.000000 13 H 5.936453 4.764323 0.000000 14 H 4.765205 5.939452 5.103870 0.000000 15 O 4.622072 5.364035 5.290077 3.630528 0.000000 16 S 3.646988 4.067028 4.816493 4.119745 1.410906 17 O 3.935645 3.444439 4.083505 4.967157 2.615336 18 H 2.496018 4.308886 5.611755 2.438265 3.475780 19 H 4.304769 2.492364 2.438344 5.615745 5.208350 16 17 18 19 16 S 0.000000 17 O 1.412064 0.000000 18 H 3.281427 4.169948 0.000000 19 H 4.162078 3.156516 5.010302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341701 0.9587079 0.8439494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7840871248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000336 -0.000117 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805812957225E-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=2.36D-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 0.000036239 -0.000050774 -0.000005049 2 6 -0.000928157 -0.000251656 0.000628904 3 6 -0.000793079 -0.000217103 0.000578289 4 6 -0.000106045 -0.000090226 -0.000020378 5 1 0.000074447 -0.000010285 -0.000047095 6 6 -0.001601296 -0.000401388 0.001176014 7 6 -0.001050580 -0.000274222 0.000805161 8 1 0.000027390 -0.000003913 -0.000026138 9 6 -0.000557169 -0.000181473 0.000399824 10 6 -0.000875143 -0.000222813 0.000626828 11 1 -0.000023504 -0.000009480 0.000010406 12 1 -0.000072504 -0.000017773 0.000054570 13 1 0.000004866 0.000000143 -0.000004578 14 1 0.000008056 -0.000002488 -0.000019131 15 8 0.000801449 0.000470512 0.000211108 16 16 0.002464602 0.000921671 -0.002475913 17 8 0.002899807 0.000402619 -0.002153044 18 1 -0.000110400 -0.000027395 0.000082388 19 1 -0.000198978 -0.000033956 0.000177833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899807 RMS 0.000808742 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081950 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79645 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425494 0.478844 -1.185452 2 6 0 -1.600095 -0.055359 -0.270086 3 6 0 -0.936773 0.755890 0.785508 4 6 0 -1.153366 2.073339 0.935954 5 1 0 -2.671410 1.529826 -1.231534 6 6 0 -1.318576 -1.503093 -0.281799 7 6 0 -0.024370 0.047089 1.701411 8 1 0 -1.816951 2.647473 0.305173 9 6 0 0.146915 -1.289931 1.652344 10 6 0 -0.518794 -2.088713 0.631711 11 1 0 0.791054 -1.814598 2.356899 12 1 0 -0.323108 -3.159145 0.623778 13 1 0 -2.908132 -0.101230 -1.958577 14 1 0 -0.673003 2.672368 1.696077 15 8 0 1.926836 1.570664 -0.586886 16 16 0 1.703061 0.178038 -0.574841 17 8 0 1.105448 -0.761996 -1.441706 18 1 0 0.475049 0.659381 2.453477 19 1 0 -1.788619 -2.080428 -1.079158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343336 0.000000 3 C 2.485504 1.487413 0.000000 4 C 2.942972 2.487057 1.343584 0.000000 5 H 1.080352 2.141240 2.770632 2.701457 0.000000 6 C 2.443345 1.474898 2.527434 3.781677 3.454093 7 C 3.779654 2.525907 1.474366 2.442589 4.219893 8 H 2.700970 2.771868 2.140917 1.080676 2.083436 9 C 4.218879 2.876100 2.472077 3.676347 4.920441 10 C 3.678306 2.473253 2.879258 4.221128 4.604265 11 H 5.306063 3.964034 3.473048 4.573391 6.004222 12 H 4.574747 3.473209 3.966137 5.307134 5.562657 13 H 1.080346 2.136368 3.485816 4.023215 1.801381 14 H 4.023181 3.487949 2.138130 1.080450 3.724237 15 O 4.526933 3.896608 3.278350 3.472659 4.643393 16 S 4.184292 3.325386 3.025424 3.746177 4.625427 17 O 3.751387 3.031830 3.381587 4.335277 4.422813 18 H 4.656989 3.497838 2.187390 2.637022 4.923127 19 H 2.639466 2.188845 3.499616 4.660257 3.719741 6 7 8 9 10 6 C 0.000000 7 C 2.830399 0.000000 8 H 4.221388 3.453234 0.000000 9 C 2.435983 1.348840 4.601608 0.000000 10 C 1.347999 2.439337 4.921717 1.457023 0.000000 11 H 3.392683 2.135523 5.560697 1.089306 2.183373 12 H 2.133901 3.395656 6.004157 2.184682 1.088201 13 H 2.702497 4.661930 3.724327 4.876994 4.045814 14 H 4.665108 2.704226 1.801070 4.046479 4.881040 15 O 4.480375 3.371170 3.996402 4.045401 4.566960 16 S 3.470212 2.860505 4.388966 3.088183 3.395669 17 O 2.787563 3.436611 4.818349 3.281867 2.949135 18 H 3.921112 1.090836 3.717659 2.132909 3.443628 19 H 1.090888 3.920518 4.926482 3.439808 2.130632 11 12 13 14 15 11 H 0.000000 12 H 2.460259 0.000000 13 H 5.936576 4.764635 0.000000 14 H 4.765817 5.939596 5.103444 0.000000 15 O 4.627728 5.375783 5.296572 3.631092 0.000000 16 S 3.660253 4.083973 4.822429 4.126067 1.410542 17 O 3.954265 3.471789 4.100316 4.980304 2.616619 18 H 2.495948 4.308828 5.611654 2.437990 3.490262 19 H 4.304865 2.492257 2.438014 5.615656 5.232342 16 17 18 19 16 S 0.000000 17 O 1.411475 0.000000 18 H 3.303092 4.194063 0.000000 19 H 4.188893 3.200832 5.011012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2319018 0.9500890 0.8380312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2986439754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000366 -0.000128 0.000243 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849441736273E-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=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-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 -0.000012755 -0.000068558 0.000024899 2 6 -0.000825200 -0.000222103 0.000555130 3 6 -0.000703959 -0.000191869 0.000506625 4 6 -0.000141910 -0.000093362 0.000024091 5 1 0.000059979 -0.000012085 -0.000038010 6 6 -0.001422071 -0.000346979 0.001040387 7 6 -0.000913203 -0.000237141 0.000688758 8 1 0.000016876 -0.000004796 -0.000017276 9 6 -0.000571200 -0.000176713 0.000402487 10 6 -0.000867568 -0.000213529 0.000623912 11 1 -0.000029758 -0.000010321 0.000015759 12 1 -0.000076703 -0.000017985 0.000057691 13 1 -0.000000530 -0.000002763 -0.000000330 14 1 0.000002489 -0.000004032 -0.000012412 15 8 0.000736901 0.000421788 0.000172494 16 16 0.002324325 0.000831511 -0.002275005 17 8 0.002687753 0.000400319 -0.001990798 18 1 -0.000090837 -0.000022683 0.000067642 19 1 -0.000172629 -0.000028699 0.000153955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687753 RMS 0.000744704 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781200 at pt 71 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10153 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426053 0.478134 -1.185311 2 6 0 -1.607802 -0.057632 -0.264433 3 6 0 -0.943509 0.753796 0.790359 4 6 0 -1.155011 2.072562 0.936428 5 1 0 -2.665668 1.530346 -1.236130 6 6 0 -1.332310 -1.506408 -0.271640 7 6 0 -0.033176 0.044755 1.707982 8 1 0 -1.815792 2.647343 0.303300 9 6 0 0.141062 -1.291589 1.656559 10 6 0 -0.527619 -2.090885 0.638032 11 1 0 0.787256 -1.816055 2.359326 12 1 0 -0.332681 -3.161508 0.630936 13 1 0 -2.908595 -0.101790 -1.958598 14 1 0 -0.672943 2.672102 1.695072 15 8 0 1.932328 1.573931 -0.585679 16 16 0 1.711799 0.181077 -0.583197 17 8 0 1.125273 -0.759111 -1.456580 18 1 0 0.465132 0.656886 2.460886 19 1 0 -1.809456 -2.085197 -1.063692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343352 0.000000 3 C 2.485397 1.487376 0.000000 4 C 2.942707 2.486929 1.343583 0.000000 5 H 1.080346 2.141249 2.770472 2.701128 0.000000 6 C 2.443251 1.474755 2.527356 3.781520 3.453977 7 C 3.779527 2.525936 1.474272 2.442501 4.219572 8 H 2.700712 2.771726 2.140940 1.080673 2.083223 9 C 4.218794 2.876002 2.471881 3.676398 4.920233 10 C 3.678110 2.472925 2.878954 4.221014 4.604025 11 H 5.305951 3.963896 3.472944 4.573662 6.004031 12 H 4.574708 3.472991 3.965870 5.307075 5.562576 13 H 1.080339 2.136400 3.485736 4.022940 1.801344 14 H 4.022872 3.487846 2.138132 1.080453 3.723776 15 O 4.533853 3.911230 3.291890 3.478089 4.643981 16 S 4.191969 3.343403 3.043899 3.755739 4.626993 17 O 3.770448 3.063166 3.408442 4.352534 4.434123 18 H 4.656787 3.497851 2.187310 2.636850 4.922679 19 H 2.639252 2.188721 3.499606 4.660015 3.719541 6 7 8 9 10 6 C 0.000000 7 C 2.830682 0.000000 8 H 4.221132 3.453160 0.000000 9 C 2.436170 1.348636 4.601713 0.000000 10 C 1.347829 2.439309 4.921609 1.457191 0.000000 11 H 3.392702 2.135409 5.561027 1.089272 2.183411 12 H 2.133836 3.395564 6.004141 2.184704 1.088248 13 H 2.702490 4.661901 3.723994 4.877027 4.045743 14 H 4.665047 2.704148 1.801040 4.046594 4.881034 15 O 4.499441 3.385626 3.998863 4.055548 4.580359 16 S 3.494463 2.883231 4.394570 3.106842 3.415876 17 O 2.828825 3.464486 4.832284 3.308147 2.982126 18 H 3.921395 1.090816 3.717487 2.132726 3.443632 19 H 1.090876 3.920975 4.926016 3.440072 2.130493 11 12 13 14 15 11 H 0.000000 12 H 2.460048 0.000000 13 H 5.936539 4.764755 0.000000 14 H 4.766231 5.939626 5.103129 0.000000 15 O 4.634247 5.388394 5.303536 3.632525 0.000000 16 S 3.674474 4.102059 4.829056 4.133123 1.410206 17 O 3.973981 3.500695 4.117789 4.993967 2.617803 18 H 2.495899 4.308753 5.611548 2.437782 3.503597 19 H 4.304928 2.492202 2.437800 5.615543 5.255346 16 17 18 19 16 S 0.000000 17 O 1.410945 0.000000 18 H 3.323705 4.217509 0.000000 19 H 4.214986 3.244302 5.011529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297418 0.9413995 0.8320291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8132839522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889401670219E-02 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=1.45D-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=1.96D-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 -0.000053727 -0.000079651 0.000049043 2 6 -0.000732278 -0.000196471 0.000489680 3 6 -0.000625122 -0.000170438 0.000444115 4 6 -0.000171572 -0.000094066 0.000059311 5 1 0.000047401 -0.000012924 -0.000030136 6 6 -0.001260635 -0.000299678 0.000918076 7 6 -0.000796108 -0.000205561 0.000591321 8 1 0.000008138 -0.000005384 -0.000010156 9 6 -0.000576964 -0.000171384 0.000402841 10 6 -0.000849210 -0.000203947 0.000614048 11 1 -0.000034604 -0.000010992 0.000020230 12 1 -0.000078857 -0.000017683 0.000059388 13 1 -0.000005055 -0.000004727 0.000003072 14 1 -0.000002427 -0.000005046 -0.000006777 15 8 0.000678752 0.000377097 0.000137013 16 16 0.002193562 0.000749601 -0.002094798 17 8 0.002482893 0.000394372 -0.001834069 18 1 -0.000074647 -0.000018761 0.000055371 19 1 -0.000149541 -0.000024356 0.000132426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482893 RMS 0.000686071 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40662 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427038 0.477255 -1.184875 2 6 0 -1.615277 -0.059812 -0.259006 3 6 0 -0.950046 0.751790 0.795009 4 6 0 -1.157095 2.071673 0.937282 5 1 0 -2.660822 1.530548 -1.240104 6 6 0 -1.345563 -1.509560 -0.261855 7 6 0 -0.041567 0.042520 1.714158 8 1 0 -1.815475 2.647005 0.302165 9 6 0 0.134645 -1.293324 1.661135 10 6 0 -0.537006 -2.093121 0.644759 11 1 0 0.782489 -1.817642 2.362443 12 1 0 -0.343301 -3.164018 0.638856 13 1 0 -2.909614 -0.102603 -1.958181 14 1 0 -0.673499 2.671636 1.694621 15 8 0 1.937857 1.577141 -0.584645 16 16 0 1.720802 0.184069 -0.591590 17 8 0 1.145200 -0.756041 -1.471527 18 1 0 0.456196 0.654574 2.467456 19 1 0 -1.829066 -2.089619 -1.049089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343364 0.000000 3 C 2.485320 1.487340 0.000000 4 C 2.942529 2.486819 1.343578 0.000000 5 H 1.080339 2.141252 2.770362 2.700930 0.000000 6 C 2.443151 1.474626 2.527271 3.781359 3.453858 7 C 3.779399 2.525948 1.474189 2.442418 4.219288 8 H 2.700576 2.771615 2.140958 1.080669 2.083190 9 C 4.218642 2.875887 2.471684 3.676379 4.919968 10 C 3.677854 2.472611 2.878662 4.220852 4.603725 11 H 5.305758 3.963741 3.472824 4.573821 6.003758 12 H 4.574584 3.472777 3.965612 5.306956 5.562405 13 H 1.080332 2.136430 3.485678 4.022749 1.801310 14 H 4.022649 3.487752 2.138128 1.080455 3.723459 15 O 4.541182 3.925610 3.305243 3.484186 4.645390 16 S 4.200300 3.361475 3.062416 3.766005 4.629493 17 O 3.789996 3.094378 3.435229 4.370228 4.446105 18 H 4.656608 3.497849 2.187246 2.636723 4.922310 19 H 2.639100 2.188619 3.499569 4.659782 3.719398 6 7 8 9 10 6 C 0.000000 7 C 2.830898 0.000000 8 H 4.220896 3.453088 0.000000 9 C 2.436322 1.348459 4.601735 0.000000 10 C 1.347686 2.439269 4.921448 1.457330 0.000000 11 H 3.392706 2.135309 5.561226 1.089240 2.183436 12 H 2.133786 3.395468 6.004052 2.184715 1.088291 13 H 2.702463 4.661848 3.723795 4.876964 4.045581 14 H 4.664962 2.704066 1.801013 4.046620 4.880958 15 O 4.518048 3.399658 4.002317 4.066285 4.594258 16 S 3.518479 2.905589 4.401148 3.126236 3.436838 17 O 2.869668 3.492092 4.846886 3.335186 3.016002 18 H 3.921600 1.090796 3.717358 2.132571 3.443618 19 H 1.090863 3.921314 4.925615 3.440285 2.130388 11 12 13 14 15 11 H 0.000000 12 H 2.459854 0.000000 13 H 5.936394 4.764748 0.000000 14 H 4.766499 5.939574 5.102899 0.000000 15 O 4.641632 5.401779 5.310943 3.634853 0.000000 16 S 3.689659 4.121190 4.836373 4.140945 1.409897 17 O 3.994731 3.530964 4.135859 5.008107 2.618894 18 H 2.495867 4.308668 5.611440 2.437627 3.515931 19 H 4.304967 2.492186 2.437676 5.615411 5.277362 16 17 18 19 16 S 0.000000 17 O 1.410467 0.000000 18 H 3.343406 4.240301 0.000000 19 H 4.240345 3.286813 5.011897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276802 0.9326584 0.8259538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3286214605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000425 -0.000143 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926032331950E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 -0.000086462 -0.000085571 0.000067692 2 6 -0.000649497 -0.000174267 0.000432235 3 6 -0.000556522 -0.000152134 0.000390606 4 6 -0.000194542 -0.000092874 0.000086108 5 1 0.000036661 -0.000013068 -0.000023421 6 6 -0.001115813 -0.000258931 0.000808762 7 6 -0.000698050 -0.000179211 0.000511334 8 1 0.000001196 -0.000005737 -0.000004618 9 6 -0.000575164 -0.000164988 0.000400416 10 6 -0.000821267 -0.000193594 0.000597312 11 1 -0.000038142 -0.000011420 0.000023784 12 1 -0.000079133 -0.000016909 0.000059701 13 1 -0.000008617 -0.000005953 0.000005660 14 1 -0.000006586 -0.000005651 -0.000002168 15 8 0.000626475 0.000336149 0.000104495 16 16 0.002071394 0.000675598 -0.001932989 17 8 0.002285107 0.000384977 -0.001683633 18 1 -0.000061655 -0.000015634 0.000045418 19 1 -0.000129383 -0.000020782 0.000113307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285107 RMS 0.000632276 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186391 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71171 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428425 0.476237 -1.184160 2 6 0 -1.622527 -0.061906 -0.253795 3 6 0 -0.956410 0.749862 0.799485 4 6 0 -1.159601 2.070686 0.938486 5 1 0 -2.656839 1.530481 -1.243472 6 6 0 -1.358328 -1.512555 -0.252451 7 6 0 -0.049616 0.040371 1.720010 8 1 0 -1.815931 2.646486 0.301683 9 6 0 0.127703 -1.295134 1.666067 10 6 0 -0.546864 -2.095408 0.651837 11 1 0 0.776808 -1.819357 2.366231 12 1 0 -0.354801 -3.166648 0.647431 13 1 0 -2.911148 -0.103617 -1.957369 14 1 0 -0.674670 2.671000 1.694694 15 8 0 1.943430 1.580286 -0.583801 16 16 0 1.730076 0.187010 -0.600033 17 8 0 1.165143 -0.752803 -1.486484 18 1 0 0.448083 0.652427 2.473321 19 1 0 -1.847473 -2.093714 -1.035359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343373 0.000000 3 C 2.485267 1.487306 0.000000 4 C 2.942416 2.486722 1.343572 0.000000 5 H 1.080333 2.141252 2.770289 2.700830 0.000000 6 C 2.443048 1.474511 2.527180 3.781196 3.453740 7 C 3.779275 2.525948 1.474116 2.442340 4.219036 8 H 2.700529 2.771524 2.140973 1.080663 2.083290 9 C 4.218453 2.875765 2.471492 3.676312 4.919674 10 C 3.677569 2.472316 2.878383 4.220658 4.603397 11 H 5.305520 3.963581 3.472696 4.573901 6.003440 12 H 4.574413 3.472572 3.965363 5.306796 5.562186 13 H 1.080326 2.136457 3.485638 4.022622 1.801277 14 H 4.022492 3.487667 2.138118 1.080456 3.723251 15 O 4.548898 3.939765 3.318457 3.490939 4.647593 16 S 4.209274 3.379614 3.081016 3.776971 4.632920 17 O 3.809944 3.125374 3.461884 4.388281 4.458698 18 H 4.656448 3.497836 2.187194 2.636631 4.921998 19 H 2.638995 2.188535 3.499511 4.659556 3.719297 6 7 8 9 10 6 C 0.000000 7 C 2.831062 0.000000 8 H 4.220673 3.453021 0.000000 9 C 2.436447 1.348304 4.601697 0.000000 10 C 1.347564 2.439222 4.921249 1.457444 0.000000 11 H 3.392702 2.135220 5.561331 1.089209 2.183451 12 H 2.133747 3.395369 6.003912 2.184718 1.088330 13 H 2.702425 4.661782 3.723692 4.876845 4.045371 14 H 4.664857 2.703986 1.800988 4.046584 4.880833 15 O 4.536196 3.413374 4.006702 4.077599 4.608589 16 S 3.542256 2.927697 4.408659 3.146357 3.458478 17 O 2.909978 3.519428 4.862047 3.362883 3.050569 18 H 3.921747 1.090777 3.717262 2.132438 3.443591 19 H 1.090850 3.921565 4.925258 3.440459 2.130309 11 12 13 14 15 11 H 0.000000 12 H 2.459675 0.000000 13 H 5.936185 4.764667 0.000000 14 H 4.766660 5.939462 5.102734 0.000000 15 O 4.649868 5.415827 5.318754 3.638083 0.000000 16 S 3.705800 4.141244 4.844356 4.149552 1.409610 17 O 4.016435 3.562368 4.154434 5.022672 2.619899 18 H 2.495845 4.308576 5.611332 2.437513 3.527461 19 H 4.304990 2.492196 2.437620 5.615261 5.298408 16 17 18 19 16 S 0.000000 17 O 1.410034 0.000000 18 H 3.362383 4.262499 0.000000 19 H 4.264982 3.328275 5.012156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257068 0.9238833 0.8198161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8451876733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959632199800E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=1.47D-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=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-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 -0.000111235 -0.000087657 0.000081381 2 6 -0.000576565 -0.000155006 0.000382325 3 6 -0.000497717 -0.000136395 0.000345580 4 6 -0.000210821 -0.000090247 0.000105476 5 1 0.000027660 -0.000012732 -0.000017789 6 6 -0.000986384 -0.000224063 0.000711802 7 6 -0.000617391 -0.000157559 0.000446989 8 1 -0.000004045 -0.000005902 -0.000000466 9 6 -0.000566782 -0.000157382 0.000395105 10 6 -0.000785266 -0.000182298 0.000574338 11 1 -0.000040513 -0.000011575 0.000026447 12 1 -0.000077769 -0.000015764 0.000058754 13 1 -0.000011216 -0.000006624 0.000007503 14 1 -0.000009949 -0.000005945 0.000001496 15 8 0.000579476 0.000298694 0.000074740 16 16 0.001957027 0.000608979 -0.001787281 17 8 0.002094886 0.000372551 -0.001540558 18 1 -0.000051573 -0.000013234 0.000037606 19 1 -0.000111824 -0.000017840 0.000096552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094886 RMS 0.000582839 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01680 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430183 0.475110 -1.183190 2 6 0 -1.629564 -0.063923 -0.248780 3 6 0 -0.962635 0.748000 0.803822 4 6 0 -1.162501 2.069616 0.940005 5 1 0 -2.653670 1.530185 -1.246262 6 6 0 -1.370609 -1.515403 -0.243426 7 6 0 -0.057414 0.038295 1.725624 8 1 0 -1.817068 2.645812 0.301759 9 6 0 0.120279 -1.297010 1.671343 10 6 0 -0.557093 -2.097730 0.659201 11 1 0 0.770278 -1.821188 2.370664 12 1 0 -0.366996 -3.169362 0.656537 13 1 0 -2.913139 -0.104786 -1.956212 14 1 0 -0.676432 2.670219 1.695253 15 8 0 1.949059 1.583362 -0.583164 16 16 0 1.739629 0.189897 -0.608542 17 8 0 1.185019 -0.749412 -1.501397 18 1 0 0.440607 0.650416 2.478640 19 1 0 -1.864717 -2.097504 -1.022491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343380 0.000000 3 C 2.485232 1.487274 0.000000 4 C 2.942350 2.486634 1.343563 0.000000 5 H 1.080328 2.141248 2.770244 2.700802 0.000000 6 C 2.442949 1.474409 2.527086 3.781029 3.453627 7 C 3.779158 2.525941 1.474051 2.442270 4.218814 8 H 2.700543 2.771447 2.140984 1.080656 2.083482 9 C 4.218249 2.875644 2.471308 3.676214 4.919374 10 C 3.677279 2.472043 2.878118 4.220444 4.603064 11 H 5.305263 3.963421 3.472566 4.573924 6.003105 12 H 4.574223 3.472381 3.965124 5.306607 5.561948 13 H 1.080319 2.136483 3.485613 4.022540 1.801245 14 H 4.022385 3.487587 2.138104 1.080457 3.723125 15 O 4.556974 3.953720 3.331594 3.498327 4.650552 16 S 4.218873 3.397840 3.099755 3.788627 4.637255 17 O 3.830196 3.156078 3.488366 4.406610 4.471822 18 H 4.656304 3.497815 2.187151 2.636566 4.921731 19 H 2.638924 2.188464 3.499438 4.659334 3.719227 6 7 8 9 10 6 C 0.000000 7 C 2.831186 0.000000 8 H 4.220458 3.452958 0.000000 9 C 2.436551 1.348169 4.601621 0.000000 10 C 1.347459 2.439168 4.921026 1.457539 0.000000 11 H 3.392693 2.135141 5.561368 1.089179 2.183459 12 H 2.133718 3.395269 6.003735 2.184714 1.088365 13 H 2.702384 4.661712 3.723654 4.876698 4.045141 14 H 4.664739 2.703910 1.800964 4.046507 4.880675 15 O 4.553895 3.426904 4.011932 4.089472 4.623279 16 S 3.565801 2.949692 4.417042 3.167186 3.480710 17 O 2.949656 3.546518 4.877648 3.391138 3.085628 18 H 3.921851 1.090757 3.717191 2.132324 3.443555 19 H 1.090838 3.921749 4.924933 3.440602 2.130251 11 12 13 14 15 11 H 0.000000 12 H 2.459512 0.000000 13 H 5.935946 4.764549 0.000000 14 H 4.766748 5.939309 5.102618 0.000000 15 O 4.658925 5.430410 5.326920 3.642203 0.000000 16 S 3.722871 4.162081 4.852968 4.158944 1.409344 17 O 4.039005 3.594661 4.173405 5.037603 2.620829 18 H 2.495831 4.308479 5.611226 2.437432 3.538426 19 H 4.305003 2.492224 2.437612 5.615099 5.318522 16 17 18 19 16 S 0.000000 17 O 1.409639 0.000000 18 H 3.380862 4.284199 0.000000 19 H 4.288924 3.368620 5.012335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238114 0.9150890 0.8136266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3633902912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990465070504E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=3.20D-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 -0.000128716 -0.000087010 0.000090806 2 6 -0.000512851 -0.000138246 0.000339295 3 6 -0.000447930 -0.000122750 0.000308288 4 6 -0.000220836 -0.000086556 0.000118498 5 1 0.000020242 -0.000012098 -0.000013123 6 6 -0.000871018 -0.000194340 0.000626280 7 6 -0.000552192 -0.000139904 0.000396321 8 1 -0.000007743 -0.000005909 0.000002482 9 6 -0.000552989 -0.000148704 0.000387156 10 6 -0.000743001 -0.000170150 0.000546169 11 1 -0.000041880 -0.000011468 0.000028298 12 1 -0.000075034 -0.000014382 0.000056731 13 1 -0.000012910 -0.000006891 0.000008692 14 1 -0.000012540 -0.000006011 0.000004325 15 8 0.000537158 0.000264508 0.000047594 16 16 0.001849716 0.000549111 -0.001655617 17 8 0.001913114 0.000357648 -0.001405945 18 1 -0.000044031 -0.000011436 0.000031715 19 1 -0.000096559 -0.000015411 0.000082035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913114 RMS 0.000537373 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706148 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32190 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432273 0.473898 -1.181987 2 6 0 -1.636410 -0.065871 -0.243938 3 6 0 -0.968767 0.746194 0.808060 4 6 0 -1.165759 2.068480 0.941804 5 1 0 -2.651258 1.529700 -1.248507 6 6 0 -1.382410 -1.518113 -0.234772 7 6 0 -0.065060 0.036276 1.731092 8 1 0 -1.818778 2.645017 0.302293 9 6 0 0.112415 -1.298942 1.676949 10 6 0 -0.567593 -2.100070 0.666785 11 1 0 0.762970 -1.823122 2.375706 12 1 0 -0.379697 -3.172126 0.666038 13 1 0 -2.915516 -0.106068 -1.954767 14 1 0 -0.678751 2.669319 1.696259 15 8 0 1.954752 1.586363 -0.582750 16 16 0 1.749465 0.192727 -0.617134 17 8 0 1.204752 -0.745883 -1.516224 18 1 0 0.433561 0.648510 2.483589 19 1 0 -1.880847 -2.101014 -1.010458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343385 0.000000 3 C 2.485212 1.487244 0.000000 4 C 2.942318 2.486554 1.343553 0.000000 5 H 1.080323 2.141243 2.770221 2.700824 0.000000 6 C 2.442854 1.474316 2.526991 3.780862 3.453520 7 C 3.779052 2.525929 1.473993 2.442205 4.218618 8 H 2.700596 2.771378 2.140992 1.080649 2.083731 9 C 4.218046 2.875528 2.471133 3.676098 4.919084 10 C 3.676997 2.471792 2.877867 4.220220 4.602742 11 H 5.305003 3.963268 3.472436 4.573909 6.002774 12 H 4.574031 3.472205 3.964896 5.306401 5.561712 13 H 1.080312 2.136507 3.485598 4.022491 1.801215 14 H 4.022314 3.487512 2.138087 1.080456 3.723058 15 O 4.565376 3.967508 3.344727 3.506322 4.654221 16 S 4.229073 3.416183 3.118700 3.800957 4.642467 17 O 3.850654 3.186429 3.514651 4.425140 4.485395 18 H 4.656172 3.497789 2.187113 2.636521 4.921498 19 H 2.638876 2.188404 3.499355 4.659116 3.719178 6 7 8 9 10 6 C 0.000000 7 C 2.831282 0.000000 8 H 4.220250 3.452900 0.000000 9 C 2.436640 1.348049 4.601520 0.000000 10 C 1.347370 2.439111 4.920790 1.457617 0.000000 11 H 3.392681 2.135070 5.561360 1.089151 2.183463 12 H 2.133694 3.395170 6.003533 2.184704 1.088397 13 H 2.702345 4.661643 3.723658 4.876543 4.044914 14 H 4.664611 2.703839 1.800942 4.046407 4.880496 15 O 4.571161 3.440389 4.017907 4.101881 4.638249 16 S 3.589125 2.971725 4.426221 3.188703 3.503445 17 O 2.988622 3.573409 4.893561 3.419857 3.120986 18 H 3.921925 1.090737 3.717139 2.132223 3.443513 19 H 1.090826 3.921885 4.924630 3.440722 2.130207 11 12 13 14 15 11 H 0.000000 12 H 2.459363 0.000000 13 H 5.935700 4.764421 0.000000 14 H 4.766784 5.939130 5.102537 0.000000 15 O 4.668768 5.445397 5.335379 3.647193 0.000000 16 S 3.740844 4.183551 4.862159 4.169116 1.409094 17 O 4.062355 3.627588 4.192647 5.052844 2.621688 18 H 2.495820 4.308380 5.611124 2.437374 3.549088 19 H 4.305009 2.492262 2.437636 5.614929 5.337743 16 17 18 19 16 S 0.000000 17 O 1.409278 0.000000 18 H 3.399093 4.305528 0.000000 19 H 4.312206 3.407799 5.012458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219835 0.9062880 0.8073951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8835054282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101876727688E-01 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=2.06D-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=4.28D-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=6.78D-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 -0.000139832 -0.000084505 0.000096700 2 6 -0.000457472 -0.000123572 0.000302417 3 6 -0.000406131 -0.000110818 0.000277811 4 6 -0.000225325 -0.000082093 0.000126284 5 1 0.000014213 -0.000011287 -0.000009294 6 6 -0.000768370 -0.000169041 0.000551132 7 6 -0.000500355 -0.000125483 0.000357279 8 1 -0.000010109 -0.000005793 0.000004426 9 6 -0.000535067 -0.000139268 0.000377030 10 6 -0.000696273 -0.000157388 0.000514109 11 1 -0.000042425 -0.000011140 0.000029449 12 1 -0.000071224 -0.000012895 0.000053864 13 1 -0.000013816 -0.000006882 0.000009335 14 1 -0.000014439 -0.000005913 0.000006440 15 8 0.000498956 0.000233305 0.000022946 16 16 0.001748732 0.000495382 -0.001536261 17 8 0.001740836 0.000340894 -0.001280716 18 1 -0.000038621 -0.000010102 0.000027509 19 1 -0.000083277 -0.000013400 0.000069540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748732 RMS 0.000495576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62701 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434656 0.472621 -1.180574 2 6 0 -1.643088 -0.067756 -0.239242 3 6 0 -0.974851 0.744432 0.812244 4 6 0 -1.169337 2.067294 0.943848 5 1 0 -2.649543 1.529057 -1.250243 6 6 0 -1.393738 -1.520693 -0.226479 7 6 0 -0.072658 0.034300 1.736508 8 1 0 -1.820944 2.644130 0.303182 9 6 0 0.104151 -1.300918 1.682870 10 6 0 -0.578264 -2.102410 0.674524 11 1 0 0.754950 -1.825141 2.381326 12 1 0 -0.392715 -3.174902 0.675803 13 1 0 -2.918199 -0.107432 -1.953092 14 1 0 -0.681588 2.668323 1.697669 15 8 0 1.960522 1.589284 -0.582574 16 16 0 1.759592 0.195497 -0.625824 17 8 0 1.224271 -0.742232 -1.530935 18 1 0 0.426729 0.646676 2.488352 19 1 0 -1.895907 -2.104268 -0.999231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343389 0.000000 3 C 2.485204 1.487217 0.000000 4 C 2.942309 2.486480 1.343543 0.000000 5 H 1.080318 2.141235 2.770213 2.700878 0.000000 6 C 2.442767 1.474233 2.526896 3.780698 3.453420 7 C 3.778959 2.525917 1.473941 2.442147 4.218449 8 H 2.700672 2.771315 2.140998 1.080641 2.084009 9 C 4.217854 2.875421 2.470970 3.675973 4.918815 10 C 3.676733 2.471565 2.877630 4.219992 4.602442 11 H 5.304755 3.963125 3.472309 4.573869 6.002458 12 H 4.573848 3.472045 3.964679 5.306186 5.561488 13 H 1.080305 2.136531 3.485593 4.022464 1.801185 14 H 4.022268 3.487441 2.138069 1.080455 3.723031 15 O 4.574072 3.981164 3.357932 3.514893 4.658552 16 S 4.239842 3.434673 3.137921 3.813938 4.648522 17 O 3.871223 3.216385 3.540734 4.443798 4.499331 18 H 4.656054 3.497760 2.187080 2.636489 4.921294 19 H 2.638843 2.188351 3.499268 4.658904 3.719142 6 7 8 9 10 6 C 0.000000 7 C 2.831356 0.000000 8 H 4.220048 3.452846 0.000000 9 C 2.436717 1.347941 4.601406 0.000000 10 C 1.347293 2.439052 4.920548 1.457683 0.000000 11 H 3.392668 2.135005 5.561322 1.089123 2.183463 12 H 2.133675 3.395071 6.003318 2.184691 1.088425 13 H 2.702310 4.661581 3.723686 4.876395 4.044700 14 H 4.664479 2.703772 1.800920 4.046293 4.880307 15 O 4.588009 3.453975 4.024519 4.114806 4.653421 16 S 3.612240 2.993950 4.436113 3.210890 3.526592 17 O 3.026810 3.600168 4.909661 3.448962 3.156463 18 H 3.921977 1.090716 3.717099 2.132131 3.443466 19 H 1.090815 3.921986 4.924346 3.440824 2.130174 11 12 13 14 15 11 H 0.000000 12 H 2.459227 0.000000 13 H 5.935463 4.764297 0.000000 14 H 4.766786 5.938934 5.102480 0.000000 15 O 4.679360 5.460651 5.344070 3.653023 0.000000 16 S 3.759685 4.205502 4.871872 4.180054 1.408860 17 O 4.086408 3.660904 4.212036 5.068340 2.622484 18 H 2.495810 4.308281 5.611029 2.437335 3.559722 19 H 4.305011 2.492305 2.437680 5.614754 5.356115 16 17 18 19 16 S 0.000000 17 O 1.408946 0.000000 18 H 3.417336 4.326639 0.000000 19 H 4.334861 3.445774 5.012541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202124 0.8974908 0.8011310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4057016573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104475436407E-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 -0.000145687 -0.000080810 0.000099827 2 6 -0.000409393 -0.000110645 0.000270919 3 6 -0.000371184 -0.000100294 0.000253147 4 6 -0.000225210 -0.000077101 0.000129897 5 1 0.000009369 -0.000010386 -0.000006172 6 6 -0.000677048 -0.000147451 0.000485168 7 6 -0.000459715 -0.000113569 0.000327845 8 1 -0.000011380 -0.000005572 0.000005560 9 6 -0.000514308 -0.000129459 0.000365363 10 6 -0.000646831 -0.000144339 0.000479545 11 1 -0.000042335 -0.000010645 0.000030038 12 1 -0.000066634 -0.000011420 0.000050384 13 1 -0.000014069 -0.000006691 0.000009543 14 1 -0.000015736 -0.000005699 0.000007965 15 8 0.000464364 0.000204891 0.000000748 16 16 0.001653386 0.000447125 -0.001427790 17 8 0.001579048 0.000322890 -0.001165544 18 1 -0.000034935 -0.000009095 0.000024726 19 1 -0.000071701 -0.000011729 0.000058829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653386 RMS 0.000457208 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361735 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93211 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437290 0.471296 -1.178975 2 6 0 -1.649617 -0.069587 -0.234665 3 6 0 -0.980932 0.742707 0.816419 4 6 0 -1.173193 2.066074 0.946103 5 1 0 -2.648468 1.528282 -1.251502 6 6 0 -1.404598 -1.523151 -0.218537 7 6 0 -0.080310 0.032352 1.741968 8 1 0 -1.823449 2.643184 0.304326 9 6 0 0.095520 -1.302928 1.689096 10 6 0 -0.589011 -2.104730 0.682353 11 1 0 0.746275 -1.827228 2.387493 12 1 0 -0.405867 -3.177657 0.685700 13 1 0 -2.921108 -0.108850 -1.951239 14 1 0 -0.684898 2.667256 1.699446 15 8 0 1.966377 1.592120 -0.582653 16 16 0 1.770011 0.198202 -0.634627 17 8 0 1.243519 -0.738473 -1.545511 18 1 0 0.419898 0.644882 2.493110 19 1 0 -1.909934 -2.107285 -0.988782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343393 0.000000 3 C 2.485204 1.487192 0.000000 4 C 2.942314 2.486411 1.343533 0.000000 5 H 1.080313 2.141226 2.770217 2.700949 0.000000 6 C 2.442685 1.474158 2.526804 3.780538 3.453328 7 C 3.778880 2.525905 1.473895 2.442093 4.218306 8 H 2.700756 2.771255 2.141002 1.080633 2.084290 9 C 4.217680 2.875324 2.470817 3.675846 4.918571 10 C 3.676492 2.471359 2.877408 4.219768 4.602167 11 H 5.304526 3.962993 3.472188 4.573813 6.002168 12 H 4.573680 3.471900 3.964473 5.305970 5.561284 13 H 1.080297 2.136553 3.485594 4.022449 1.801157 14 H 4.022241 3.487373 2.138050 1.080452 3.723031 15 O 4.583026 3.994718 3.371280 3.524006 4.663499 16 S 4.251150 3.453336 3.157484 3.827544 4.655384 17 O 3.891818 3.245915 3.566622 4.462524 4.513556 18 H 4.655949 3.497730 2.187050 2.636466 4.921117 19 H 2.638818 2.188303 3.499179 4.658701 3.719113 6 7 8 9 10 6 C 0.000000 7 C 2.831415 0.000000 8 H 4.219854 3.452795 0.000000 9 C 2.436784 1.347844 4.601286 0.000000 10 C 1.347227 2.438992 4.920308 1.457738 0.000000 11 H 3.392655 2.134944 5.561264 1.089097 2.183460 12 H 2.133659 3.394974 6.003098 2.184675 1.088451 13 H 2.702278 4.661529 3.723725 4.876260 4.044506 14 H 4.664347 2.703711 1.800899 4.046173 4.880115 15 O 4.604450 3.467803 4.031656 4.128225 4.668720 16 S 3.635152 3.016520 4.446631 3.233728 3.550059 17 O 3.064165 3.626874 4.925830 3.478390 3.191897 18 H 3.922013 1.090695 3.717068 2.132047 3.443415 19 H 1.090805 3.922062 4.924081 3.440911 2.130150 11 12 13 14 15 11 H 0.000000 12 H 2.459103 0.000000 13 H 5.935244 4.764186 0.000000 14 H 4.766766 5.938733 5.102440 0.000000 15 O 4.690667 5.476042 5.352928 3.659665 0.000000 16 S 3.779367 4.227782 4.882043 4.191741 1.408640 17 O 4.111102 3.694374 4.231449 5.084046 2.623220 18 H 2.495798 4.308182 5.610943 2.437308 3.570598 19 H 4.305010 2.492349 2.437733 5.614581 5.373669 16 17 18 19 16 S 0.000000 17 O 1.408639 0.000000 18 H 3.435850 4.347699 0.000000 19 H 4.356913 3.482508 5.012596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184874 0.8887066 0.7948434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9300819514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106862631884E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000147389 -0.000076412 0.000100880 2 6 -0.000367559 -0.000099184 0.000244026 3 6 -0.000341913 -0.000090937 0.000233288 4 6 -0.000221474 -0.000071762 0.000130338 5 1 0.000005500 -0.000009451 -0.000003632 6 6 -0.000595683 -0.000128934 0.000427212 7 6 -0.000428189 -0.000103528 0.000306113 8 1 -0.000011787 -0.000005283 0.000006073 9 6 -0.000491903 -0.000119647 0.000352823 10 6 -0.000596283 -0.000131333 0.000443818 11 1 -0.000041795 -0.000010036 0.000030208 12 1 -0.000061545 -0.000010048 0.000046522 13 1 -0.000013817 -0.000006392 0.000009427 14 1 -0.000016537 -0.000005404 0.000009010 15 8 0.000432950 0.000179058 -0.000019031 16 16 0.001563006 0.000403732 -0.001329061 17 8 0.001428572 0.000304195 -0.001060757 18 1 -0.000032582 -0.000008303 0.000023094 19 1 -0.000061572 -0.000010332 0.000049650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563006 RMS 0.000422067 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23722 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440137 0.469937 -1.177206 2 6 0 -1.656015 -0.071366 -0.230181 3 6 0 -0.987053 0.741013 0.820627 4 6 0 -1.177287 2.064835 0.948539 5 1 0 -2.647983 1.527399 -1.252313 6 6 0 -1.414985 -1.525491 -0.210937 7 6 0 -0.088112 0.030423 1.747561 8 1 0 -1.826180 2.642208 0.305632 9 6 0 0.086552 -1.304958 1.695620 10 6 0 -0.599746 -2.107016 0.690217 11 1 0 0.736993 -1.829367 2.394188 12 1 0 -0.418988 -3.180362 0.695612 13 1 0 -2.924166 -0.110300 -1.949259 14 1 0 -0.688642 2.666136 1.701553 15 8 0 1.972323 1.594863 -0.582997 16 16 0 1.780717 0.200840 -0.643554 17 8 0 1.262445 -0.734619 -1.559947 18 1 0 0.412870 0.643101 2.498035 19 1 0 -1.922949 -2.110084 -0.979089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343396 0.000000 3 C 2.485212 1.487168 0.000000 4 C 2.942326 2.486346 1.343523 0.000000 5 H 1.080308 2.141215 2.770229 2.701024 0.000000 6 C 2.442610 1.474091 2.526716 3.780387 3.453242 7 C 3.778817 2.525895 1.473852 2.442042 4.218189 8 H 2.700836 2.771198 2.141003 1.080625 2.084551 9 C 4.217528 2.875239 2.470676 3.675721 4.918357 10 C 3.676274 2.471175 2.877200 4.219552 4.601919 11 H 5.304320 3.962873 3.472072 4.573749 6.001908 12 H 4.573529 3.471769 3.964279 5.305759 5.561100 13 H 1.080289 2.136575 3.485601 4.022441 1.801130 14 H 4.022223 3.487309 2.138031 1.080448 3.723045 15 O 4.592205 4.008196 3.384838 3.533627 4.669021 16 S 4.262957 3.472189 3.177446 3.841747 4.663017 17 O 3.912360 3.274994 3.592334 4.481265 4.528003 18 H 4.655860 3.497700 2.187022 2.636449 4.920966 19 H 2.638796 2.188261 3.499091 4.658509 3.719087 6 7 8 9 10 6 C 0.000000 7 C 2.831462 0.000000 8 H 4.219673 3.452747 0.000000 9 C 2.436844 1.347756 4.601166 0.000000 10 C 1.347169 2.438932 4.920078 1.457785 0.000000 11 H 3.392643 2.134887 5.561196 1.089071 2.183455 12 H 2.133645 3.394880 6.002882 2.184657 1.088473 13 H 2.702250 4.661490 3.723763 4.876144 4.044334 14 H 4.664218 2.703652 1.800877 4.046053 4.879926 15 O 4.620486 3.482005 4.039210 4.142123 4.684070 16 S 3.657853 3.039570 4.457683 3.257200 3.573758 17 O 3.100635 3.653614 4.941958 3.508094 3.227145 18 H 3.922037 1.090673 3.717042 2.131968 3.443361 19 H 1.090795 3.922119 4.923836 3.440987 2.130131 11 12 13 14 15 11 H 0.000000 12 H 2.458991 0.000000 13 H 5.935049 4.764088 0.000000 14 H 4.766731 5.938532 5.102411 0.000000 15 O 4.702661 5.491446 5.361890 3.667088 0.000000 16 S 3.799865 4.250246 4.892607 4.204158 1.408432 17 O 4.136394 3.727790 4.250771 5.099927 2.623899 18 H 2.495784 4.308083 5.610868 2.437290 3.581969 19 H 4.305008 2.492392 2.437786 5.614413 5.390424 16 17 18 19 16 S 0.000000 17 O 1.408356 0.000000 18 H 3.454877 4.368879 0.000000 19 H 4.378367 3.517959 5.012631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167975 0.8799447 0.7885419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4567308714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000543 -0.000156 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109057095895E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=2.00D-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 -0.000145995 -0.000071663 0.000100470 2 6 -0.000330942 -0.000088939 0.000220994 3 6 -0.000317224 -0.000082542 0.000217298 4 6 -0.000215032 -0.000066257 0.000128465 5 1 0.000002407 -0.000008514 -0.000001552 6 6 -0.000522994 -0.000112969 0.000376172 7 6 -0.000403857 -0.000094859 0.000290366 8 1 -0.000011532 -0.000004947 0.000006126 9 6 -0.000468901 -0.000110127 0.000340014 10 6 -0.000545994 -0.000118653 0.000408102 11 1 -0.000040962 -0.000009365 0.000030079 12 1 -0.000056205 -0.000008829 0.000042487 13 1 -0.000013197 -0.000006032 0.000009084 14 1 -0.000016967 -0.000005060 0.000009696 15 8 0.000404352 0.000155608 -0.000036396 16 16 0.001476962 0.000364650 -0.001239170 17 8 0.001289971 0.000285294 -0.000966343 18 1 -0.000031226 -0.000007646 0.000022343 19 1 -0.000052663 -0.000009151 0.000041766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476962 RMS 0.000389966 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54233 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.443162 0.468555 -1.175283 2 6 0 -1.662291 -0.073098 -0.225770 3 6 0 -0.993247 0.739347 0.824906 4 6 0 -1.181583 2.063592 0.951129 5 1 0 -2.648047 1.526424 -1.252694 6 6 0 -1.424888 -1.527717 -0.203679 7 6 0 -0.096151 0.028502 1.753369 8 1 0 -1.829030 2.641229 0.307017 9 6 0 0.077267 -1.306998 1.702440 10 6 0 -0.610388 -2.109250 0.698063 11 1 0 0.727136 -1.831542 2.401401 12 1 0 -0.431925 -3.182989 0.705432 13 1 0 -2.927302 -0.111764 -1.947192 14 1 0 -0.692782 2.664983 1.703963 15 8 0 1.978366 1.597506 -0.583616 16 16 0 1.791700 0.203404 -0.652614 17 8 0 1.281008 -0.730685 -1.574242 18 1 0 0.405462 0.641309 2.503284 19 1 0 -1.934956 -2.112677 -0.970142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343400 0.000000 3 C 2.485224 1.487147 0.000000 4 C 2.942338 2.486285 1.343513 0.000000 5 H 1.080304 2.141204 2.770248 2.701092 0.000000 6 C 2.442540 1.474030 2.526634 3.780248 3.453162 7 C 3.778771 2.525888 1.473813 2.441995 4.218098 8 H 2.700905 2.771143 2.141004 1.080617 2.084772 9 C 4.217398 2.875164 2.470546 3.675602 4.918174 10 C 3.676081 2.471009 2.877008 4.219350 4.601699 11 H 5.304140 3.962766 3.471962 4.573681 6.001683 12 H 4.573395 3.471651 3.964098 5.305560 5.560937 13 H 1.080281 2.136596 3.485612 4.022434 1.801104 14 H 4.022211 3.487248 2.138012 1.080442 3.723062 15 O 4.601577 4.021612 3.398656 3.543721 4.675084 16 S 4.275225 3.491233 3.197848 3.856514 4.671384 17 O 3.932784 3.303606 3.617892 4.499982 4.542621 18 H 4.655788 3.497673 2.186995 2.636433 4.920844 19 H 2.638772 2.188223 3.499008 4.658334 3.719058 6 7 8 9 10 6 C 0.000000 7 C 2.831501 0.000000 8 H 4.219508 3.452701 0.000000 9 C 2.436899 1.347676 4.601052 0.000000 10 C 1.347119 2.438872 4.919864 1.457824 0.000000 11 H 3.392632 2.134833 5.561125 1.089046 2.183450 12 H 2.133632 3.394789 6.002679 2.184638 1.088493 13 H 2.702223 4.661464 3.723793 4.876048 4.044183 14 H 4.664097 2.703597 1.800856 4.045938 4.879747 15 O 4.636109 3.496698 4.047079 4.156486 4.699403 16 S 3.680321 3.063222 4.469180 3.281292 3.597600 17 O 3.136172 3.680479 4.957951 3.538046 3.262083 18 H 3.922053 1.090651 3.717018 2.131892 3.443305 19 H 1.090786 3.922163 4.923615 3.441054 2.130117 11 12 13 14 15 11 H 0.000000 12 H 2.458890 0.000000 13 H 5.934881 4.764005 0.000000 14 H 4.766688 5.938340 5.102386 0.000000 15 O 4.715323 5.506749 5.370896 3.675263 0.000000 16 S 3.821166 4.272758 4.903493 4.217283 1.408235 17 O 4.162258 3.760963 4.269899 5.115959 2.624524 18 H 2.495766 4.307986 5.610809 2.437274 3.594064 19 H 4.305005 2.492432 2.437833 5.614256 5.406381 16 17 18 19 16 S 0.000000 17 O 1.408094 0.000000 18 H 3.474638 4.390349 0.000000 19 H 4.399207 3.552078 5.012652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151322 0.8712148 0.7822363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9857573832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111076551188E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 -0.000142427 -0.000066794 0.000099089 2 6 -0.000298635 -0.000079729 0.000201176 3 6 -0.000296104 -0.000074957 0.000204320 4 6 -0.000206736 -0.000060739 0.000125018 5 1 -0.000000073 -0.000007600 0.000000157 6 6 -0.000457839 -0.000099111 0.000331077 7 6 -0.000385007 -0.000087181 0.000279066 8 1 -0.000010804 -0.000004602 0.000005880 9 6 -0.000446147 -0.000101117 0.000327455 10 6 -0.000497073 -0.000106515 0.000373353 11 1 -0.000039977 -0.000008672 0.000029757 12 1 -0.000050815 -0.000007779 0.000038440 13 1 -0.000012333 -0.000005642 0.000008605 14 1 -0.000017112 -0.000004686 0.000010104 15 8 0.000378273 0.000134343 -0.000051405 16 16 0.001394654 0.000329383 -0.001157268 17 8 0.001163520 0.000266610 -0.000882019 18 1 -0.000030593 -0.000007071 0.000022223 19 1 -0.000044770 -0.000008140 0.000034972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394654 RMS 0.000360714 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84744 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446334 0.467161 -1.173217 2 6 0 -1.668451 -0.074781 -0.221414 3 6 0 -0.999542 0.737706 0.829287 4 6 0 -1.186044 2.062358 0.953851 5 1 0 -2.648630 1.525374 -1.252656 6 6 0 -1.434284 -1.529829 -0.196764 7 6 0 -0.104502 0.026586 1.759465 8 1 0 -1.831905 2.640271 0.308408 9 6 0 0.067681 -1.309039 1.709560 10 6 0 -0.620863 -2.111422 0.705847 11 1 0 0.716724 -1.833740 2.409131 12 1 0 -0.444544 -3.185518 0.715070 13 1 0 -2.930454 -0.113228 -1.945073 14 1 0 -0.697285 2.663813 1.706653 15 8 0 1.984508 1.600042 -0.584516 16 16 0 1.802940 0.205890 -0.661815 17 8 0 1.299179 -0.726686 -1.588406 18 1 0 0.397517 0.639490 2.508996 19 1 0 -1.945937 -2.115073 -0.961941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343403 0.000000 3 C 2.485241 1.487128 0.000000 4 C 2.942346 2.486228 1.343504 0.000000 5 H 1.080300 2.141193 2.770271 2.701145 0.000000 6 C 2.442473 1.473976 2.526558 3.780125 3.453086 7 C 3.778744 2.525885 1.473777 2.441949 4.218036 8 H 2.700952 2.771090 2.141004 1.080610 2.084935 9 C 4.217293 2.875101 2.470427 3.675492 4.918024 10 C 3.675910 2.470861 2.876832 4.219167 4.601505 11 H 5.303989 3.962671 3.471860 4.573614 6.001494 12 H 4.573276 3.471546 3.963932 5.305379 5.560795 13 H 1.080272 2.136617 3.485626 4.022426 1.801079 14 H 4.022200 3.487191 2.137993 1.080436 3.723076 15 O 4.611111 4.034970 3.412772 3.554252 4.681661 16 S 4.287905 3.510453 3.218714 3.871805 4.680449 17 O 3.953039 3.331737 3.643323 4.518647 4.557378 18 H 4.655736 3.497648 2.186970 2.636417 4.920754 19 H 2.638744 2.188188 3.498930 4.658179 3.719025 6 7 8 9 10 6 C 0.000000 7 C 2.831533 0.000000 8 H 4.219364 3.452657 0.000000 9 C 2.436948 1.347602 4.600946 0.000000 10 C 1.347075 2.438814 4.919671 1.457858 0.000000 11 H 3.392622 2.134781 5.561054 1.089022 2.183443 12 H 2.133619 3.394702 6.002496 2.184619 1.088511 13 H 2.702197 4.661455 3.723808 4.875973 4.044053 14 H 4.663989 2.703544 1.800834 4.045829 4.879582 15 O 4.651299 3.511976 4.055169 4.171302 4.714653 16 S 3.702515 3.087569 4.481031 3.305987 3.621499 17 O 3.170730 3.707557 4.973729 3.568235 3.296612 18 H 3.922062 1.090628 3.716993 2.131819 3.443248 19 H 1.090777 3.922198 4.923422 3.441114 2.130106 11 12 13 14 15 11 H 0.000000 12 H 2.458799 0.000000 13 H 5.934742 4.763934 0.000000 14 H 4.766642 5.938163 5.102362 0.000000 15 O 4.728642 5.521847 5.379894 3.684166 0.000000 16 S 3.843262 4.295189 4.914632 4.231093 1.408049 17 O 4.188690 3.793735 4.288745 5.132130 2.625097 18 H 2.495742 4.307891 5.610767 2.437259 3.607079 19 H 4.305002 2.492468 2.437869 5.614114 5.421524 16 17 18 19 16 S 0.000000 17 O 1.407851 0.000000 18 H 3.495320 4.412270 0.000000 19 H 4.419392 3.584809 5.012663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134815 0.8625276 0.7759375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5173254724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112937672861E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.69D-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 -0.000137451 -0.000061971 0.000097128 2 6 -0.000269858 -0.000071412 0.000183980 3 6 -0.000277714 -0.000068057 0.000193634 4 6 -0.000197258 -0.000055329 0.000120575 5 1 -0.000002080 -0.000006725 0.000001578 6 6 -0.000399230 -0.000087010 0.000291102 7 6 -0.000370205 -0.000080242 0.000270948 8 1 -0.000009746 -0.000004276 0.000005459 9 6 -0.000424231 -0.000092735 0.000315458 10 6 -0.000450345 -0.000095056 0.000340292 11 1 -0.000038955 -0.000007982 0.000029317 12 1 -0.000045544 -0.000006896 0.000034522 13 1 -0.000011326 -0.000005240 0.000008060 14 1 -0.000017059 -0.000004304 0.000010304 15 8 0.000354456 0.000115100 -0.000064132 16 16 0.001315546 0.000297469 -0.001082598 17 8 0.001049181 0.000248481 -0.000807232 18 1 -0.000030456 -0.000006559 0.000022501 19 1 -0.000037727 -0.000007255 0.000029103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315546 RMS 0.000334106 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15255 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449626 0.465764 -1.171013 2 6 0 -1.674489 -0.076416 -0.217103 3 6 0 -1.005953 0.736093 0.833795 4 6 0 -1.190638 2.061147 0.956685 5 1 0 -2.649711 1.524260 -1.252205 6 6 0 -1.443149 -1.531826 -0.190199 7 6 0 -0.113224 0.024671 1.765908 8 1 0 -1.834721 2.639355 0.309744 9 6 0 0.057803 -1.311070 1.716985 10 6 0 -0.631109 -2.113517 0.713534 11 1 0 0.705766 -1.835949 2.417387 12 1 0 -0.456733 -3.187931 0.724452 13 1 0 -2.933569 -0.114681 -1.942927 14 1 0 -0.702123 2.662641 1.709603 15 8 0 1.990749 1.602459 -0.585698 16 16 0 1.814408 0.208290 -0.671156 17 8 0 1.316936 -0.722634 -1.602453 18 1 0 0.388905 0.637631 2.515286 19 1 0 -1.955866 -2.117277 -0.954494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343407 0.000000 3 C 2.485262 1.487110 0.000000 4 C 2.942346 2.486175 1.343495 0.000000 5 H 1.080296 2.141182 2.770297 2.701174 0.000000 6 C 2.442409 1.473927 2.526491 3.780021 3.453015 7 C 3.778737 2.525886 1.473744 2.441905 4.218003 8 H 2.700972 2.771039 2.141003 1.080602 2.085026 9 C 4.217212 2.875048 2.470319 3.675392 4.917908 10 C 3.675761 2.470730 2.876673 4.219006 4.601338 11 H 5.303867 3.962588 3.471764 4.573549 6.001345 12 H 4.573171 3.471451 3.963781 5.305220 5.560671 13 H 1.080263 2.136637 3.485643 4.022411 1.801055 14 H 4.022187 3.487137 2.137976 1.080429 3.723079 15 O 4.620779 4.048265 3.427210 3.565187 4.688733 16 S 4.300946 3.529819 3.240045 3.887576 4.690176 17 O 3.973087 3.359377 3.668651 4.537241 4.572252 18 H 4.655706 3.497629 2.186947 2.636397 4.920700 19 H 2.638708 2.188157 3.498861 4.658047 3.718984 6 7 8 9 10 6 C 0.000000 7 C 2.831561 0.000000 8 H 4.219245 3.452614 0.000000 9 C 2.436994 1.347534 4.600852 0.000000 10 C 1.347036 2.438758 4.919505 1.457887 0.000000 11 H 3.392614 2.134730 5.560988 1.088998 2.183436 12 H 2.133608 3.394619 6.002341 2.184599 1.088527 13 H 2.702168 4.661462 3.723803 4.875922 4.043941 14 H 4.663896 2.703491 1.800812 4.045729 4.879435 15 O 4.666028 3.527913 4.063396 4.186560 4.729759 16 S 3.724380 3.112678 4.493149 3.331267 3.645368 17 O 3.204266 3.734927 4.989230 3.598659 3.330650 18 H 3.922067 1.090605 3.716965 2.131748 3.443189 19 H 1.090770 3.922226 4.923263 3.441167 2.130097 11 12 13 14 15 11 H 0.000000 12 H 2.458717 0.000000 13 H 5.934633 4.763873 0.000000 14 H 4.766595 5.938007 5.102337 0.000000 15 O 4.742611 5.536650 5.388835 3.693772 0.000000 16 S 3.866149 4.317421 4.925951 4.245560 1.407873 17 O 4.215699 3.825974 4.307240 5.148437 2.625619 18 H 2.495713 4.307797 5.610746 2.437239 3.621174 19 H 4.304999 2.492500 2.437887 5.613991 5.435827 16 17 18 19 16 S 0.000000 17 O 1.407627 0.000000 18 H 3.517074 4.434788 0.000000 19 H 4.438863 3.616090 5.012668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118364 0.8538950 0.7696570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0516700776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114656004037E-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 -0.000131647 -0.000057293 0.000094841 2 6 -0.000243985 -0.000063886 0.000168940 3 6 -0.000261379 -0.000061752 0.000184661 4 6 -0.000187114 -0.000050129 0.000115560 5 1 -0.000003729 -0.000005903 0.000002773 6 6 -0.000346361 -0.000076395 0.000255584 7 6 -0.000358265 -0.000073873 0.000264947 8 1 -0.000008464 -0.000003998 0.000004963 9 6 -0.000403534 -0.000085037 0.000304191 10 6 -0.000406367 -0.000084346 0.000309394 11 1 -0.000037963 -0.000007314 0.000028795 12 1 -0.000040501 -0.000006147 0.000030823 13 1 -0.000010247 -0.000004835 0.000007499 14 1 -0.000016878 -0.000003929 0.000010354 15 8 0.000332704 0.000097718 -0.000074707 16 16 0.001239112 0.000268492 -0.001014372 17 8 0.000946659 0.000231186 -0.000741260 18 1 -0.000030649 -0.000006107 0.000022981 19 1 -0.000031394 -0.000006453 0.000024032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239112 RMS 0.000309916 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011849 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45765 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453017 0.464370 -1.168679 2 6 0 -1.680396 -0.078000 -0.212830 3 6 0 -1.012489 0.734508 0.838446 4 6 0 -1.195334 2.059968 0.959615 5 1 0 -2.651277 1.523092 -1.251342 6 6 0 -1.451449 -1.533707 -0.183993 7 6 0 -0.122361 0.022756 1.772745 8 1 0 -1.837408 2.638498 0.310977 9 6 0 0.047640 -1.313085 1.724723 10 6 0 -0.641070 -2.115528 0.721096 11 1 0 0.694263 -1.838161 2.426181 12 1 0 -0.468399 -3.190214 0.733520 13 1 0 -2.936603 -0.116112 -1.940774 14 1 0 -0.707271 2.661480 1.712799 15 8 0 1.997087 1.604750 -0.587159 16 16 0 1.826065 0.210600 -0.680636 17 8 0 1.334271 -0.718545 -1.616405 18 1 0 0.379523 0.635725 2.522246 19 1 0 -1.964701 -2.119291 -0.947817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343411 0.000000 3 C 2.485285 1.487095 0.000000 4 C 2.942335 2.486126 1.343488 0.000000 5 H 1.080292 2.141170 2.770325 2.701173 0.000000 6 C 2.442347 1.473883 2.526433 3.779939 3.452947 7 C 3.778750 2.525893 1.473714 2.441861 4.218000 8 H 2.700960 2.770991 2.141003 1.080596 2.085031 9 C 4.217157 2.875006 2.470223 3.675305 4.917827 10 C 3.675632 2.470614 2.876530 4.218870 4.601195 11 H 5.303776 3.962519 3.471676 4.573489 6.001236 12 H 4.573080 3.471367 3.963645 5.305089 5.560565 13 H 1.080254 2.136656 3.485661 4.022388 1.801032 14 H 4.022168 3.487087 2.137960 1.080420 3.723066 15 O 4.630556 4.061484 3.441979 3.576491 4.696285 16 S 4.314293 3.549282 3.261821 3.903772 4.700524 17 O 3.992906 3.386523 3.693905 4.555756 4.587243 18 H 4.655702 3.497615 2.186924 2.636372 4.920684 19 H 2.638662 2.188128 3.498801 4.657943 3.718933 6 7 8 9 10 6 C 0.000000 7 C 2.831585 0.000000 8 H 4.219153 3.452573 0.000000 9 C 2.437035 1.347471 4.600771 0.000000 10 C 1.347002 2.438705 4.919368 1.457911 0.000000 11 H 3.392607 2.134681 5.560928 1.088976 2.183429 12 H 2.133596 3.394541 6.002217 2.184581 1.088541 13 H 2.702136 4.661488 3.723774 4.875893 4.043846 14 H 4.663820 2.703438 1.800790 4.045640 4.879309 15 O 4.680263 3.544561 4.071687 4.202250 4.744667 16 S 3.745846 3.138587 4.505443 3.357107 3.669125 17 O 3.236748 3.762665 5.004407 3.629330 3.364141 18 H 3.922068 1.090582 3.716933 2.131678 3.443130 19 H 1.090763 3.922249 4.923141 3.441215 2.130090 11 12 13 14 15 11 H 0.000000 12 H 2.458644 0.000000 13 H 5.934555 4.763821 0.000000 14 H 4.766548 5.937876 5.102307 0.000000 15 O 4.757227 5.551080 5.397679 3.704057 0.000000 16 S 3.889822 4.339347 4.937377 4.260649 1.407707 17 O 4.243307 3.857579 4.325334 5.164887 2.626094 18 H 2.495677 4.307705 5.610749 2.437213 3.636471 19 H 4.304996 2.492527 2.437885 5.613892 5.449249 16 17 18 19 16 S 0.000000 17 O 1.407421 0.000000 18 H 3.540009 4.458029 0.000000 19 H 4.457542 3.645864 5.012667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101896 0.8453301 0.7634069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5890927546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116245827039E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000125436 -0.000052820 0.000092406 2 6 -0.000220538 -0.000057079 0.000155670 3 6 -0.000246554 -0.000055964 0.000176922 4 6 -0.000176693 -0.000045222 0.000110272 5 1 -0.000005086 -0.000005152 0.000003779 6 6 -0.000298587 -0.000067046 0.000223990 7 6 -0.000348232 -0.000067962 0.000260218 8 1 -0.000007043 -0.000003788 0.000004475 9 6 -0.000384235 -0.000078046 0.000293660 10 6 -0.000365440 -0.000074384 0.000280916 11 1 -0.000037052 -0.000006676 0.000028205 12 1 -0.000035767 -0.000005502 0.000027406 13 1 -0.000009156 -0.000004432 0.000006963 14 1 -0.000016609 -0.000003569 0.000010285 15 8 0.000312841 0.000082081 -0.000083287 16 16 0.001164890 0.000242067 -0.000951788 17 8 0.000855402 0.000214914 -0.000683255 18 1 -0.000031044 -0.000005724 0.000023494 19 1 -0.000025660 -0.000005695 0.000019670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164890 RMS 0.000287901 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068127 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76275 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456485 0.462987 -1.166215 2 6 0 -1.686161 -0.079530 -0.208593 3 6 0 -1.019150 0.732955 0.843250 4 6 0 -1.200104 2.058831 0.962628 5 1 0 -2.653317 1.521878 -1.250064 6 6 0 -1.459155 -1.535469 -0.178155 7 6 0 -0.131945 0.020842 1.780009 8 1 0 -1.839905 2.637712 0.312070 9 6 0 0.037199 -1.315077 1.732782 10 6 0 -0.650703 -2.117445 0.728511 11 1 0 0.682212 -1.840369 2.435526 12 1 0 -0.479467 -3.192358 0.742233 13 1 0 -2.939524 -0.117515 -1.938627 14 1 0 -0.712704 2.660339 1.716230 15 8 0 2.003521 1.606903 -0.588894 16 16 0 1.837862 0.212813 -0.690246 17 8 0 1.351188 -0.714429 -1.630285 18 1 0 0.369298 0.633769 2.529940 19 1 0 -1.972405 -2.121117 -0.941923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485311 1.487081 0.000000 4 C 2.942309 2.486081 1.343481 0.000000 5 H 1.080288 2.141159 2.770355 2.701139 0.000000 6 C 2.442286 1.473844 2.526385 3.779879 3.452881 7 C 3.778785 2.525905 1.473687 2.441817 4.218029 8 H 2.700912 2.770945 2.141003 1.080590 2.084943 9 C 4.217127 2.874975 2.470137 3.675230 4.917781 10 C 3.675523 2.470513 2.876404 4.218760 4.601076 11 H 5.303717 3.962462 3.471594 4.573434 6.001169 12 H 4.573000 3.471293 3.963527 5.304986 5.560476 13 H 1.080245 2.136675 3.485682 4.022355 1.801011 14 H 4.022141 3.487040 2.137946 1.080411 3.723033 15 O 4.640420 4.074609 3.457074 3.588129 4.704308 16 S 4.327880 3.568780 3.284002 3.920332 4.711447 17 O 4.012486 3.413180 3.719113 4.574195 4.602358 18 H 4.655725 3.497608 2.186903 2.636340 4.920708 19 H 2.638605 2.188101 3.498752 4.657867 3.718872 6 7 8 9 10 6 C 0.000000 7 C 2.831606 0.000000 8 H 4.219092 3.452532 0.000000 9 C 2.437074 1.347413 4.600705 0.000000 10 C 1.346972 2.438653 4.919263 1.457931 0.000000 11 H 3.392601 2.134634 5.560877 1.088954 2.183422 12 H 2.133585 3.394467 6.002129 2.184563 1.088553 13 H 2.702101 4.661533 3.723718 4.875888 4.043767 14 H 4.663764 2.703385 1.800767 4.045561 4.879207 15 O 4.693968 3.561952 4.079979 4.218361 4.759331 16 S 3.766835 3.165304 4.517825 3.383475 3.692686 17 O 3.268152 3.790833 5.019230 3.660269 3.397049 18 H 3.922067 1.090560 3.716895 2.131608 3.443070 19 H 1.090757 3.922269 4.923059 3.441258 2.130084 11 12 13 14 15 11 H 0.000000 12 H 2.458580 0.000000 13 H 5.934510 4.763775 0.000000 14 H 4.766503 5.937772 5.102272 0.000000 15 O 4.772489 5.565072 5.406393 3.714997 0.000000 16 S 3.914273 4.360871 4.948837 4.276318 1.407552 17 O 4.271544 3.888480 4.342994 5.181493 2.626521 18 H 2.495634 4.307615 5.610777 2.437177 3.653053 19 H 4.304993 2.492549 2.437860 5.613818 5.461753 16 17 18 19 16 S 0.000000 17 O 1.407232 0.000000 18 H 3.564195 4.482100 0.000000 19 H 4.475344 3.674083 5.012664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085356 0.8368463 0.7571993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1299483671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117720037150E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000119081 -0.000048587 0.000089900 2 6 -0.000199166 -0.000050940 0.000143862 3 6 -0.000232846 -0.000050646 0.000170052 4 6 -0.000166227 -0.000040646 0.000104900 5 1 -0.000006210 -0.000004491 0.000004634 6 6 -0.000255393 -0.000058796 0.000195889 7 6 -0.000339367 -0.000062459 0.000256096 8 1 -0.000005541 -0.000003662 0.000004045 9 6 -0.000366319 -0.000071730 0.000283733 10 6 -0.000327698 -0.000065152 0.000254956 11 1 -0.000036247 -0.000006071 0.000027545 12 1 -0.000031377 -0.000004918 0.000024300 13 1 -0.000008090 -0.000004030 0.000006476 14 1 -0.000016290 -0.000003236 0.000010120 15 8 0.000294727 0.000068066 -0.000090056 16 16 0.001092431 0.000217854 -0.000894035 17 8 0.000774689 0.000199807 -0.000632290 18 1 -0.000031553 -0.000005419 0.000023914 19 1 -0.000020443 -0.000004944 0.000015958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092431 RMS 0.000267805 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183641 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06785 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460016 0.461619 -1.163626 2 6 0 -1.691767 -0.081004 -0.204390 3 6 0 -1.025929 0.731438 0.848213 4 6 0 -1.204921 2.057743 0.965710 5 1 0 -2.655823 1.520625 -1.248373 6 6 0 -1.466237 -1.537109 -0.172693 7 6 0 -0.141992 0.018933 1.787718 8 1 0 -1.842162 2.637009 0.312995 9 6 0 0.026486 -1.317041 1.741165 10 6 0 -0.659971 -2.119264 0.735765 11 1 0 0.669610 -1.842566 2.445431 12 1 0 -0.489882 -3.194356 0.750563 13 1 0 -2.942305 -0.118883 -1.936493 14 1 0 -0.718399 2.659227 1.719885 15 8 0 2.010050 1.608910 -0.590893 16 16 0 1.849744 0.214925 -0.699973 17 8 0 1.367702 -0.710298 -1.644122 18 1 0 0.358179 0.631764 2.538410 19 1 0 -1.978939 -2.122756 -0.936822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343421 0.000000 3 C 2.485338 1.487069 0.000000 4 C 2.942269 2.486039 1.343476 0.000000 5 H 1.080285 2.141149 2.770387 2.701070 0.000000 6 C 2.442225 1.473809 2.526346 3.779842 3.452817 7 C 3.778841 2.525922 1.473661 2.441774 4.218089 8 H 2.700828 2.770901 2.141003 1.080585 2.084760 9 C 4.217124 2.874954 2.470061 3.675167 4.917770 10 C 3.675433 2.470425 2.876294 4.218676 4.600980 11 H 5.303690 3.962418 3.471520 4.573385 6.001146 12 H 4.572931 3.471228 3.963425 5.304913 5.560404 13 H 1.080236 2.136694 3.485703 4.022311 1.800991 14 H 4.022107 3.486996 2.137933 1.080401 3.722980 15 O 4.650353 4.087621 3.472485 3.600070 4.712796 16 S 4.341642 3.588241 3.306533 3.937189 4.722894 17 O 4.031835 3.439360 3.744303 4.592566 4.617618 18 H 4.655776 3.497609 2.186883 2.636301 4.920774 19 H 2.638536 2.188076 3.498714 4.657822 3.718799 6 7 8 9 10 6 C 0.000000 7 C 2.831625 0.000000 8 H 4.219061 3.452493 0.000000 9 C 2.437109 1.347359 4.600654 0.000000 10 C 1.346946 2.438605 4.919191 1.457949 0.000000 11 H 3.392598 2.134588 5.560834 1.088934 2.183416 12 H 2.133573 3.394399 6.002078 2.184546 1.088564 13 H 2.702061 4.661598 3.723634 4.875907 4.043703 14 H 4.663727 2.703331 1.800744 4.045493 4.879127 15 O 4.707112 3.580098 4.088220 4.234880 4.773711 16 S 3.787265 3.192809 4.530206 3.410329 3.715972 17 O 3.298474 3.819486 5.033686 3.691499 3.429360 18 H 3.922064 1.090538 3.716851 2.131540 3.443010 19 H 1.090752 3.922286 4.923018 3.441296 2.130079 11 12 13 14 15 11 H 0.000000 12 H 2.458523 0.000000 13 H 5.934498 4.763735 0.000000 14 H 4.766459 5.937696 5.102230 0.000000 15 O 4.788396 5.578578 5.414955 3.726566 0.000000 16 S 3.939486 4.381906 4.960256 4.292515 1.407406 17 O 4.300443 3.918633 4.360209 5.198274 2.626904 18 H 2.495585 4.307528 5.610831 2.437132 3.670972 19 H 4.304992 2.492566 2.437811 5.613770 5.473302 16 17 18 19 16 S 0.000000 17 O 1.407060 0.000000 18 H 3.589658 4.507088 0.000000 19 H 4.492178 3.700719 5.012659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068712 0.8284569 0.7510457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6746184976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119090054519E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=9.92D-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 -0.000112766 -0.000044610 0.000087376 2 6 -0.000179587 -0.000045420 0.000133264 3 6 -0.000219941 -0.000045770 0.000163777 4 6 -0.000155869 -0.000036433 0.000099549 5 1 -0.000007132 -0.000003938 0.000005350 6 6 -0.000216385 -0.000051502 0.000170943 7 6 -0.000331101 -0.000057301 0.000252060 8 1 -0.000004002 -0.000003624 0.000003713 9 6 -0.000349681 -0.000066064 0.000274222 10 6 -0.000293099 -0.000056591 0.000231467 11 1 -0.000035543 -0.000005498 0.000026792 12 1 -0.000027348 -0.000004365 0.000021519 13 1 -0.000007069 -0.000003628 0.000006046 14 1 -0.000015934 -0.000002934 0.000009873 15 8 0.000278225 0.000055596 -0.000095211 16 16 0.001021382 0.000195537 -0.000840280 17 8 0.000703638 0.000185925 -0.000587454 18 1 -0.000032110 -0.000005208 0.000024146 19 1 -0.000015678 -0.000004172 0.000012852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021382 RMS 0.000249374 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364837 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37295 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463594 0.460271 -1.160913 2 6 0 -1.697201 -0.082417 -0.200222 3 6 0 -1.032816 0.729959 0.853333 4 6 0 -1.209760 2.056709 0.968853 5 1 0 -2.658786 1.519339 -1.246268 6 6 0 -1.472672 -1.538626 -0.167610 7 6 0 -0.152506 0.017031 1.795880 8 1 0 -1.844140 2.636393 0.313734 9 6 0 0.015506 -1.318971 1.749873 10 6 0 -0.668850 -2.120979 0.742849 11 1 0 0.656456 -1.844749 2.455901 12 1 0 -0.499609 -3.196203 0.758496 13 1 0 -2.944929 -0.120214 -1.934376 14 1 0 -0.724332 2.658151 1.723751 15 8 0 2.016676 1.610763 -0.593146 16 16 0 1.861649 0.216932 -0.709799 17 8 0 1.383840 -0.706159 -1.657945 18 1 0 0.346143 0.629711 2.547677 19 1 0 -1.984278 -2.124208 -0.932518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343427 0.000000 3 C 2.485366 1.487058 0.000000 4 C 2.942214 2.486001 1.343473 0.000000 5 H 1.080282 2.141140 2.770419 2.700964 0.000000 6 C 2.442164 1.473778 2.526317 3.779829 3.452755 7 C 3.778917 2.525944 1.473638 2.441730 4.218179 8 H 2.700706 2.770861 2.141005 1.080580 2.084482 9 C 4.217145 2.874944 2.469996 3.675117 4.917795 10 C 3.675360 2.470349 2.876200 4.218618 4.600907 11 H 5.303694 3.962386 3.471454 4.573341 6.001164 12 H 4.572873 3.471171 3.963339 5.304870 5.560347 13 H 1.080227 2.136713 3.485726 4.022257 1.800973 14 H 4.022064 3.486956 2.137923 1.080390 3.722905 15 O 4.660344 4.100504 3.488197 3.612284 4.721745 16 S 4.355507 3.607588 3.329341 3.954264 4.734807 17 O 4.050969 3.465086 3.769506 4.610886 4.633049 18 H 4.655853 3.497618 2.186866 2.636255 4.920880 19 H 2.638454 2.188054 3.498688 4.657807 3.718714 6 7 8 9 10 6 C 0.000000 7 C 2.831642 0.000000 8 H 4.219060 3.452454 0.000000 9 C 2.437143 1.347310 4.600618 0.000000 10 C 1.346923 2.438559 4.919150 1.457963 0.000000 11 H 3.392596 2.134543 5.560800 1.088914 2.183411 12 H 2.133562 3.394336 6.002062 2.184530 1.088574 13 H 2.702016 4.661680 3.723522 4.875949 4.043653 14 H 4.663711 2.703276 1.800720 4.045435 4.879071 15 O 4.719670 3.598997 4.096370 4.251795 4.787780 16 S 3.807053 3.221057 4.542498 3.437620 3.738909 17 O 3.327727 3.848671 5.047775 3.723050 3.461079 18 H 3.922060 1.090517 3.716802 2.131472 3.442950 19 H 1.090748 3.922301 4.923018 3.441332 2.130074 11 12 13 14 15 11 H 0.000000 12 H 2.458474 0.000000 13 H 5.934519 4.763702 0.000000 14 H 4.766417 5.937649 5.102182 0.000000 15 O 4.804940 5.591560 5.423348 3.738737 0.000000 16 S 3.965435 4.402376 4.971564 4.309178 1.407270 17 O 4.330035 3.948023 4.376984 5.215250 2.627243 18 H 2.495530 4.307445 5.610912 2.437076 3.690245 19 H 4.304992 2.492578 2.437737 5.613750 5.483869 16 17 18 19 16 S 0.000000 17 O 1.406904 0.000000 18 H 3.616392 4.533058 0.000000 19 H 4.507959 3.725765 5.012653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051957 0.8201746 0.7449569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2234844151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120365795402E-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=2.20D-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 -0.000106558 -0.000040899 0.000084828 2 6 -0.000161622 -0.000040487 0.000123674 3 6 -0.000207624 -0.000041292 0.000157883 4 6 -0.000145701 -0.000032592 0.000094269 5 1 -0.000007877 -0.000003506 0.000005946 6 6 -0.000181231 -0.000045051 0.000148858 7 6 -0.000323007 -0.000052467 0.000247731 8 1 -0.000002456 -0.000003680 0.000003491 9 6 -0.000334121 -0.000060997 0.000264899 10 6 -0.000261518 -0.000048645 0.000210313 11 1 -0.000034928 -0.000004955 0.000025924 12 1 -0.000023678 -0.000003817 0.000019058 13 1 -0.000006107 -0.000003226 0.000005677 14 1 -0.000015551 -0.000002663 0.000009547 15 8 0.000263221 0.000044588 -0.000098940 16 16 0.000951422 0.000174861 -0.000789772 17 8 0.000641317 0.000173277 -0.000547832 18 1 -0.000032661 -0.000005093 0.000024125 19 1 -0.000011319 -0.000003357 0.000010318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951422 RMS 0.000232362 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003634078 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67805 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467207 0.458944 -1.158080 2 6 0 -1.702450 -0.083770 -0.196092 3 6 0 -1.039797 0.728523 0.858605 4 6 0 -1.214596 2.055734 0.972047 5 1 0 -2.662195 1.518021 -1.243756 6 6 0 -1.478446 -1.540018 -0.162905 7 6 0 -0.163484 0.015138 1.804491 8 1 0 -1.845807 2.635870 0.314277 9 6 0 0.004269 -1.320865 1.758903 10 6 0 -0.677322 -2.122588 0.749761 11 1 0 0.642753 -1.846915 2.466931 12 1 0 -0.508623 -3.197897 0.766028 13 1 0 -2.947382 -0.121506 -1.932277 14 1 0 -0.730477 2.657115 1.727817 15 8 0 2.023402 1.612457 -0.595642 16 16 0 1.873512 0.218831 -0.719702 17 8 0 1.399639 -0.702019 -1.671786 18 1 0 0.333182 0.627613 2.557738 19 1 0 -1.988406 -2.125475 -0.929003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343433 0.000000 3 C 2.485394 1.487048 0.000000 4 C 2.942144 2.485966 1.343470 0.000000 5 H 1.080280 2.141132 2.770451 2.700826 0.000000 6 C 2.442104 1.473750 2.526296 3.779836 3.452695 7 C 3.779011 2.525971 1.473616 2.441686 4.218296 8 H 2.700551 2.770824 2.141008 1.080577 2.084116 9 C 4.217191 2.874943 2.469940 3.675077 4.917852 10 C 3.675303 2.470284 2.876121 4.218584 4.600855 11 H 5.303729 3.962367 3.471393 4.573302 6.001223 12 H 4.572826 3.471122 3.963268 5.304855 5.560305 13 H 1.080219 2.136731 3.485750 4.022191 1.800956 14 H 4.022013 3.486920 2.137914 1.080379 3.722810 15 O 4.670385 4.113246 3.504192 3.624745 4.731151 16 S 4.369402 3.626739 3.352344 3.971479 4.747122 17 O 4.069917 3.490395 3.794756 4.629177 4.648686 18 H 4.655956 3.497634 2.186850 2.636203 4.921023 19 H 2.638361 2.188033 3.498672 4.657819 3.718619 6 7 8 9 10 6 C 0.000000 7 C 2.831657 0.000000 8 H 4.219087 3.452417 0.000000 9 C 2.437174 1.347265 4.600595 0.000000 10 C 1.346903 2.438515 4.919138 1.457975 0.000000 11 H 3.392596 2.134499 5.560774 1.088896 2.183407 12 H 2.133551 3.394278 6.002081 2.184516 1.088584 13 H 2.701968 4.661781 3.723385 4.876015 4.043616 14 H 4.663712 2.703221 1.800697 4.045385 4.879035 15 O 4.731628 3.618637 4.104400 4.269093 4.801518 16 S 3.826121 3.249984 4.554616 3.465287 3.761425 17 O 3.355941 3.878423 5.061508 3.754951 3.492230 18 H 3.922055 1.090497 3.716747 2.131405 3.442892 19 H 1.090746 3.922315 4.923056 3.441364 2.130070 11 12 13 14 15 11 H 0.000000 12 H 2.458432 0.000000 13 H 5.934572 4.763674 0.000000 14 H 4.766376 5.937628 5.102127 0.000000 15 O 4.822115 5.603999 5.431567 3.751482 0.000000 16 S 3.992080 4.422216 4.982690 4.326239 1.407143 17 O 4.360349 3.976659 4.393341 5.232444 2.627539 18 H 2.495470 4.307364 5.611018 2.437010 3.710871 19 H 4.304993 2.492585 2.437640 5.613755 5.493439 16 17 18 19 16 S 0.000000 17 O 1.406763 0.000000 18 H 3.644357 4.560058 0.000000 19 H 4.522609 3.749241 5.012647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035105 0.8120109 0.7389420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7768990665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121555714764E-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=6.44D-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 -0.000100509 -0.000037461 0.000082242 2 6 -0.000145106 -0.000036097 0.000114934 3 6 -0.000195735 -0.000037185 0.000152191 4 6 -0.000135754 -0.000029121 0.000089069 5 1 -0.000008454 -0.000003204 0.000006429 6 6 -0.000149653 -0.000039340 0.000129379 7 6 -0.000314765 -0.000047928 0.000242852 8 1 -0.000000927 -0.000003822 0.000003395 9 6 -0.000319415 -0.000056486 0.000255530 10 6 -0.000232771 -0.000041256 0.000191321 11 1 -0.000034384 -0.000004439 0.000024925 12 1 -0.000020352 -0.000003254 0.000016900 13 1 -0.000005213 -0.000002825 0.000005373 14 1 -0.000015146 -0.000002428 0.000009154 15 8 0.000249602 0.000034968 -0.000101424 16 16 0.000882318 0.000155577 -0.000741857 17 8 0.000586767 0.000161858 -0.000512547 18 1 -0.000033170 -0.000005075 0.000023812 19 1 -0.000007332 -0.000002482 0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882318 RMS 0.000216547 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032272 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98315 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470844 0.457639 -1.155128 2 6 0 -1.707501 -0.085060 -0.192001 3 6 0 -1.046857 0.727131 0.864021 4 6 0 -1.219408 2.054819 0.975282 5 1 0 -2.666036 1.516674 -1.240845 6 6 0 -1.483551 -1.541286 -0.158570 7 6 0 -0.174912 0.013258 1.813539 8 1 0 -1.847136 2.635439 0.314617 9 6 0 -0.007215 -1.322720 1.768246 10 6 0 -0.685375 -2.124089 0.756500 11 1 0 0.628509 -1.849062 2.478511 12 1 0 -0.516915 -3.199439 0.773166 13 1 0 -2.949659 -0.122758 -1.930197 14 1 0 -0.736808 2.656123 1.732069 15 8 0 2.030237 1.613987 -0.598368 16 16 0 1.885265 0.220620 -0.729657 17 8 0 1.415145 -0.697879 -1.685679 18 1 0 0.319305 0.625473 2.568579 19 1 0 -1.991322 -2.126559 -0.926260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343439 0.000000 3 C 2.485423 1.487040 0.000000 4 C 2.942061 2.485934 1.343469 0.000000 5 H 1.080279 2.141125 2.770484 2.700657 0.000000 6 C 2.442044 1.473725 2.526284 3.779863 3.452638 7 C 3.779122 2.526002 1.473597 2.441643 4.218438 8 H 2.700366 2.770790 2.141012 1.080574 2.083673 9 C 4.217258 2.874951 2.469892 3.675048 4.917938 10 C 3.675261 2.470230 2.876054 4.218570 4.600822 11 H 5.303791 3.962358 3.471339 4.573268 6.001318 12 H 4.572787 3.471081 3.963212 5.304864 5.560278 13 H 1.080211 2.136750 3.485774 4.022116 1.800941 14 H 4.021954 3.486886 2.137907 1.080368 3.722698 15 O 4.680476 4.125844 3.520455 3.637431 4.741015 16 S 4.383251 3.645611 3.375455 3.988746 4.759770 17 O 4.088718 3.515329 3.820088 4.647465 4.664564 18 H 4.656082 3.497657 2.186836 2.636146 4.921200 19 H 2.638258 2.188015 3.498667 4.657858 3.718515 6 7 8 9 10 6 C 0.000000 7 C 2.831670 0.000000 8 H 4.219139 3.452381 0.000000 9 C 2.437203 1.347223 4.600584 0.000000 10 C 1.346885 2.438474 4.919153 1.457986 0.000000 11 H 3.392598 2.134457 5.560756 1.088879 2.183404 12 H 2.133539 3.394225 6.002130 2.184502 1.088593 13 H 2.701916 4.661896 3.723225 4.876101 4.043593 14 H 4.663730 2.703165 1.800673 4.045344 4.879017 15 O 4.742982 3.638999 4.112290 4.286761 4.814917 16 S 3.844395 3.279508 4.566473 3.493265 3.783453 17 O 3.383169 3.908775 5.074906 3.787233 3.522854 18 H 3.922050 1.090479 3.716689 2.131339 3.442834 19 H 1.090744 3.922328 4.923129 3.441394 2.130066 11 12 13 14 15 11 H 0.000000 12 H 2.458397 0.000000 13 H 5.934654 4.763652 0.000000 14 H 4.766336 5.937630 5.102066 0.000000 15 O 4.839910 5.615885 5.439616 3.764774 0.000000 16 S 4.019373 4.441368 4.993565 4.343620 1.407027 17 O 4.391412 4.004570 4.409316 5.249879 2.627795 18 H 2.495404 4.307288 5.611146 2.436937 3.732828 19 H 4.304995 2.492588 2.437523 5.613783 5.502012 16 17 18 19 16 S 0.000000 17 O 1.406639 0.000000 18 H 3.673485 4.588119 0.000000 19 H 4.536058 3.771188 5.012642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018191 0.8039755 0.7330090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3351707332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122666916582E-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=2.22D-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 -0.000094622 -0.000034288 0.000079604 2 6 -0.000129915 -0.000032213 0.000106895 3 6 -0.000184170 -0.000033429 0.000146605 4 6 -0.000126041 -0.000026003 0.000083947 5 1 -0.000008883 -0.000003037 0.000006810 6 6 -0.000121404 -0.000034282 0.000112279 7 6 -0.000306158 -0.000043659 0.000237231 8 1 0.000000568 -0.000004045 0.000003417 9 6 -0.000305356 -0.000052485 0.000245946 10 6 -0.000206636 -0.000034379 0.000174270 11 1 -0.000033878 -0.000003944 0.000023775 12 1 -0.000017350 -0.000002667 0.000015023 13 1 -0.000004388 -0.000002426 0.000005124 14 1 -0.000014715 -0.000002224 0.000008692 15 8 0.000237243 0.000026689 -0.000102831 16 16 0.000813982 0.000137479 -0.000695990 17 8 0.000539024 0.000151609 -0.000480820 18 1 -0.000033606 -0.000005152 0.000023196 19 1 -0.000003694 -0.000001545 0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813982 RMS 0.000201739 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660695 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28825 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474497 0.456357 -1.152063 2 6 0 -1.712349 -0.086288 -0.187950 3 6 0 -1.053978 0.725785 0.869572 4 6 0 -1.224173 2.053966 0.978550 5 1 0 -2.670293 1.515298 -1.237548 6 6 0 -1.487986 -1.542430 -0.154596 7 6 0 -0.186774 0.011392 1.823005 8 1 0 -1.848107 2.635102 0.314756 9 6 0 -0.018934 -1.324536 1.777889 10 6 0 -0.693006 -2.125483 0.763070 11 1 0 0.613737 -1.851188 2.490622 12 1 0 -0.524485 -3.200829 0.779921 13 1 0 -2.951756 -0.123973 -1.928131 14 1 0 -0.743297 2.655177 1.736490 15 8 0 2.037194 1.615350 -0.601316 16 16 0 1.896837 0.222300 -0.739637 17 8 0 1.430410 -0.693740 -1.699657 18 1 0 0.304533 0.623295 2.580170 19 1 0 -1.993035 -2.127463 -0.924262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343446 0.000000 3 C 2.485452 1.487034 0.000000 4 C 2.941968 2.485905 1.343468 0.000000 5 H 1.080278 2.141119 2.770516 2.700465 0.000000 6 C 2.441985 1.473703 2.526278 3.779905 3.452583 7 C 3.779246 2.526036 1.473578 2.441600 4.218599 8 H 2.700157 2.770760 2.141017 1.080572 2.083169 9 C 4.217343 2.874967 2.469852 3.675026 4.918050 10 C 3.675233 2.470185 2.875999 4.218573 4.600806 11 H 5.303876 3.962360 3.471292 4.573238 6.001444 12 H 4.572758 3.471046 3.963167 5.304893 5.560263 13 H 1.080204 2.136768 3.485799 4.022033 1.800926 14 H 4.021890 3.486856 2.137902 1.080357 3.722571 15 O 4.690623 4.138299 3.536974 3.650326 4.751340 16 S 4.396981 3.664124 3.398582 4.005980 4.772676 17 O 4.107417 3.539941 3.845539 4.665778 4.680721 18 H 4.656226 3.497687 2.186824 2.636086 4.921405 19 H 2.638148 2.187998 3.498670 4.657917 3.718404 6 7 8 9 10 6 C 0.000000 7 C 2.831682 0.000000 8 H 4.219212 3.452347 0.000000 9 C 2.437231 1.347185 4.600583 0.000000 10 C 1.346869 2.438435 4.919188 1.457994 0.000000 11 H 3.392602 2.134417 5.560744 1.088863 2.183403 12 H 2.133529 3.394177 6.002203 2.184491 1.088601 13 H 2.701863 4.662024 3.723046 4.876205 4.043582 14 H 4.663762 2.703110 1.800649 4.045309 4.879015 15 O 4.753739 3.660061 4.120030 4.304789 4.827979 16 S 3.861810 3.309540 4.577987 3.521479 3.804931 17 O 3.409475 3.939752 5.087998 3.819925 3.553000 18 H 3.922045 1.090462 3.716629 2.131274 3.442778 19 H 1.090744 3.922340 4.923230 3.441422 2.130063 11 12 13 14 15 11 H 0.000000 12 H 2.458369 0.000000 13 H 5.934761 4.763636 0.000000 14 H 4.766297 5.937652 5.102001 0.000000 15 O 4.858312 5.627220 5.447505 3.778586 0.000000 16 S 4.047254 4.459784 5.004126 4.361239 1.406920 17 O 4.423243 4.031801 4.424953 5.267576 2.628010 18 H 2.495335 4.307215 5.611292 2.436860 3.756080 19 H 4.304999 2.492587 2.437390 5.613830 5.509600 16 17 18 19 16 S 0.000000 17 O 1.406528 0.000000 18 H 3.703694 4.617261 0.000000 19 H 4.548250 3.791671 5.012637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001270 0.7960766 0.7271640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8985572956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123705321080E-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=2.22D-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=1.45D-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 -0.000088904 -0.000031373 0.000076899 2 6 -0.000115948 -0.000028799 0.000099458 3 6 -0.000172858 -0.000029992 0.000141031 4 6 -0.000116555 -0.000023227 0.000078884 5 1 -0.000009163 -0.000002999 0.000007092 6 6 -0.000096251 -0.000029808 0.000097336 7 6 -0.000297063 -0.000039644 0.000230796 8 1 0.000002016 -0.000004341 0.000003550 9 6 -0.000291746 -0.000048942 0.000236003 10 6 -0.000182901 -0.000027963 0.000158953 11 1 -0.000033393 -0.000003471 0.000022471 12 1 -0.000014646 -0.000002052 0.000013402 13 1 -0.000003633 -0.000002032 0.000004924 14 1 -0.000014262 -0.000002052 0.000008171 15 8 0.000226029 0.000019670 -0.000103308 16 16 0.000746418 0.000120424 -0.000651792 17 8 0.000497192 0.000142462 -0.000451939 18 1 -0.000033944 -0.000005312 0.000022275 19 1 -0.000000386 -0.000000548 0.000005793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746418 RMS 0.000187785 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005552907 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59335 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478156 0.455093 -1.148887 2 6 0 -1.716985 -0.087456 -0.183940 3 6 0 -1.061145 0.724485 0.875248 4 6 0 -1.228870 2.053174 0.981841 5 1 0 -2.674947 1.513889 -1.233879 6 6 0 -1.491757 -1.543452 -0.150968 7 6 0 -0.199049 0.009542 1.832866 8 1 0 -1.848704 2.634855 0.314693 9 6 0 -0.030875 -1.326311 1.787818 10 6 0 -0.700215 -2.126770 0.769478 11 1 0 0.598453 -1.853296 2.503238 12 1 0 -0.531341 -3.202069 0.786309 13 1 0 -2.953673 -0.125154 -1.926076 14 1 0 -0.749915 2.654278 1.741066 15 8 0 2.044289 1.616548 -0.604475 16 16 0 1.908161 0.223870 -0.749613 17 8 0 1.445491 -0.689599 -1.713751 18 1 0 0.288893 0.621082 2.592474 19 1 0 -1.993565 -2.128189 -0.922976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343452 0.000000 3 C 2.485481 1.487028 0.000000 4 C 2.941867 2.485879 1.343469 0.000000 5 H 1.080277 2.141114 2.770547 2.700256 0.000000 6 C 2.441928 1.473683 2.526279 3.779958 3.452531 7 C 3.779378 2.526073 1.473562 2.441558 4.218774 8 H 2.699933 2.770732 2.141024 1.080570 2.082623 9 C 4.217443 2.874989 2.469819 3.675012 4.918182 10 C 3.675217 2.470148 2.875954 4.218590 4.600805 11 H 5.303980 3.962369 3.471249 4.573212 6.001594 12 H 4.572736 3.471016 3.963134 5.304937 5.560258 13 H 1.080197 2.136787 3.485823 4.021945 1.800913 14 H 4.021823 3.486829 2.137898 1.080346 3.722436 15 O 4.700837 4.150622 3.553741 3.663416 4.762130 16 S 4.410517 3.682200 3.421632 4.023090 4.785765 17 O 4.126063 3.564289 3.871146 4.684146 4.697196 18 H 4.656383 3.497720 2.186815 2.636026 4.921629 19 H 2.638032 2.187982 3.498681 4.657992 3.718290 6 7 8 9 10 6 C 0.000000 7 C 2.831692 0.000000 8 H 4.219301 3.452315 0.000000 9 C 2.437257 1.347150 4.600591 0.000000 10 C 1.346855 2.438399 4.919240 1.458001 0.000000 11 H 3.392608 2.134379 5.560737 1.088849 2.183404 12 H 2.133518 3.394134 6.002295 2.184481 1.088610 13 H 2.701810 4.662160 3.722855 4.876324 4.043581 14 H 4.663803 2.703056 1.800626 4.045280 4.879024 15 O 4.763916 3.681802 4.127616 4.323169 4.840710 16 S 3.878305 3.339980 4.589077 3.549856 3.825803 17 O 3.434936 3.971373 5.100813 3.853057 3.582728 18 H 3.922040 1.090447 3.716569 2.131211 3.442723 19 H 1.090745 3.922352 4.923352 3.441449 2.130061 11 12 13 14 15 11 H 0.000000 12 H 2.458347 0.000000 13 H 5.934888 4.763626 0.000000 14 H 4.766259 5.937688 5.101933 0.000000 15 O 4.877308 5.638016 5.455253 3.792891 0.000000 16 S 4.075658 4.477419 5.014311 4.379011 1.406822 17 O 4.455857 4.058408 4.440306 5.285554 2.628187 18 H 2.495263 4.307146 5.611453 2.436781 3.780589 19 H 4.305005 2.492584 2.437246 5.613892 5.516228 16 17 18 19 16 S 0.000000 17 O 1.406433 0.000000 18 H 3.734883 4.647492 0.000000 19 H 4.559135 3.810771 5.012634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984407 0.7883208 0.7214119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4672670222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124675869582E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.000083338 -0.000028709 0.000074105 2 6 -0.000103122 -0.000025816 0.000092543 3 6 -0.000161764 -0.000026843 0.000135423 4 6 -0.000107299 -0.000020779 0.000073873 5 1 -0.000009313 -0.000003081 0.000007286 6 6 -0.000073964 -0.000025845 0.000084339 7 6 -0.000287423 -0.000035869 0.000223529 8 1 0.000003405 -0.000004701 0.000003789 9 6 -0.000278450 -0.000045815 0.000225629 10 6 -0.000161348 -0.000021981 0.000145172 11 1 -0.000032905 -0.000003019 0.000021019 12 1 -0.000012221 -0.000001413 0.000012009 13 1 -0.000002944 -0.000001646 0.000004766 14 1 -0.000013779 -0.000001907 0.000007591 15 8 0.000215829 0.000013826 -0.000102994 16 16 0.000679772 0.000104277 -0.000609058 17 8 0.000460437 0.000134368 -0.000425261 18 1 -0.000034177 -0.000005549 0.000021070 19 1 0.000002602 0.000000500 0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679772 RMS 0.000174577 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749392 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89845 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481814 0.453847 -1.145607 2 6 0 -1.721408 -0.088563 -0.179969 3 6 0 -1.068341 0.723231 0.881036 4 6 0 -1.233478 2.052443 0.985147 5 1 0 -2.679981 1.512446 -1.229855 6 6 0 -1.494874 -1.544354 -0.147668 7 6 0 -0.211716 0.007708 1.843096 8 1 0 -1.848908 2.634695 0.314433 9 6 0 -0.043023 -1.328046 1.798015 10 6 0 -0.707004 -2.127951 0.775730 11 1 0 0.582676 -1.855384 2.516332 12 1 0 -0.537493 -3.203162 0.792351 13 1 0 -2.955412 -0.126305 -1.924029 14 1 0 -0.756630 2.653427 1.745777 15 8 0 2.051542 1.617580 -0.607838 16 16 0 1.919169 0.225331 -0.759556 17 8 0 1.460445 -0.685452 -1.727992 18 1 0 0.272416 0.618835 2.605450 19 1 0 -1.992941 -2.128742 -0.922362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343459 0.000000 3 C 2.485508 1.487023 0.000000 4 C 2.941762 2.485855 1.343470 0.000000 5 H 1.080277 2.141110 2.770578 2.700037 0.000000 6 C 2.441872 1.473665 2.526283 3.780019 3.452482 7 C 3.779514 2.526110 1.473547 2.441519 4.218957 8 H 2.699700 2.770708 2.141032 1.080570 2.082054 9 C 4.217553 2.875016 2.469791 3.675002 4.918327 10 C 3.675209 2.470117 2.875916 4.218616 4.600815 11 H 5.304096 3.962385 3.471211 4.573188 6.001760 12 H 4.572721 3.470992 3.963108 5.304992 5.560263 13 H 1.080191 2.136805 3.485848 4.021854 1.800901 14 H 4.021754 3.486804 2.137895 1.080335 3.722298 15 O 4.711134 4.162829 3.570753 3.676692 4.773392 16 S 4.423788 3.699763 3.444511 4.039988 4.798961 17 O 4.144705 3.588431 3.896944 4.702596 4.714024 18 H 4.656547 3.497758 2.186809 2.635968 4.921865 19 H 2.637916 2.187968 3.498697 4.658077 3.718174 6 7 8 9 10 6 C 0.000000 7 C 2.831701 0.000000 8 H 4.219400 3.452285 0.000000 9 C 2.437282 1.347118 4.600604 0.000000 10 C 1.346843 2.438364 4.919303 1.458008 0.000000 11 H 3.392616 2.134342 5.560735 1.088836 2.183406 12 H 2.133508 3.394095 6.002399 2.184472 1.088618 13 H 2.701758 4.662302 3.722658 4.876454 4.043590 14 H 4.663851 2.703004 1.800602 4.045256 4.879040 15 O 4.773537 3.704201 4.135048 4.341894 4.853127 16 S 3.893826 3.370731 4.599663 3.578316 3.846014 17 O 3.459631 4.003656 5.113384 3.886652 3.612099 18 H 3.922036 1.090433 3.716513 2.131150 3.442670 19 H 1.090748 3.922364 4.923488 3.441474 2.130059 11 12 13 14 15 11 H 0.000000 12 H 2.458331 0.000000 13 H 5.935030 4.763622 0.000000 14 H 4.766222 5.937733 5.101865 0.000000 15 O 4.896885 5.648290 5.462883 3.807665 0.000000 16 S 4.104513 4.494237 5.024061 4.396845 1.406733 17 O 4.489265 4.084452 4.455431 5.303829 2.628326 18 H 2.495189 4.307081 5.611621 2.436706 3.806311 19 H 4.305014 2.492579 2.437096 5.613962 5.521929 16 17 18 19 16 S 0.000000 17 O 1.406351 0.000000 18 H 3.766949 4.678814 0.000000 19 H 4.568672 3.828577 5.012632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967682 0.7807134 0.7157565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0414746510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000539 -0.000102 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125582744246E-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=8.96D-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 -0.000077930 -0.000026283 0.000071232 2 6 -0.000091351 -0.000023221 0.000086067 3 6 -0.000150884 -0.000023960 0.000129782 4 6 -0.000098270 -0.000018640 0.000068903 5 1 -0.000009339 -0.000003274 0.000007397 6 6 -0.000054322 -0.000022342 0.000073094 7 6 -0.000277247 -0.000032318 0.000215470 8 1 0.000004733 -0.000005118 0.000004117 9 6 -0.000265380 -0.000043064 0.000214807 10 6 -0.000141786 -0.000016405 0.000132753 11 1 -0.000032400 -0.000002590 0.000019428 12 1 -0.000010048 -0.000000751 0.000010821 13 1 -0.000002320 -0.000001268 0.000004643 14 1 -0.000013270 -0.000001786 0.000006964 15 8 0.000206512 0.000009069 -0.000102012 16 16 0.000614310 0.000088946 -0.000567729 17 8 0.000428005 0.000127270 -0.000400245 18 1 -0.000034296 -0.000005852 0.000019601 19 1 0.000005283 0.000001589 0.000004908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614310 RMS 0.000162044 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284029 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20355 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485464 0.452614 -1.142225 2 6 0 -1.725613 -0.089613 -0.176039 3 6 0 -1.075551 0.722023 0.886925 4 6 0 -1.237974 2.051770 0.988459 5 1 0 -2.685374 1.510963 -1.225494 6 6 0 -1.497349 -1.545139 -0.144678 7 6 0 -0.224752 0.005889 1.853668 8 1 0 -1.848706 2.634619 0.313978 9 6 0 -0.055364 -1.329743 1.808459 10 6 0 -0.713379 -2.129028 0.781833 11 1 0 0.566427 -1.857457 2.529869 12 1 0 -0.542955 -3.204109 0.798066 13 1 0 -2.956977 -0.127432 -1.921985 14 1 0 -0.763412 2.652623 1.750605 15 8 0 2.058975 1.618450 -0.611399 16 16 0 1.929794 0.226685 -0.769437 17 8 0 1.475329 -0.681293 -1.742404 18 1 0 0.255136 0.616556 2.619053 19 1 0 -1.991193 -2.129122 -0.922379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343465 0.000000 3 C 2.485535 1.487019 0.000000 4 C 2.941657 2.485834 1.343472 0.000000 5 H 1.080278 2.141107 2.770608 2.699819 0.000000 6 C 2.441820 1.473650 2.526290 3.780083 3.452437 7 C 3.779651 2.526146 1.473533 2.441482 4.219140 8 H 2.699470 2.770688 2.141042 1.080570 2.081488 9 C 4.217668 2.875046 2.469768 3.674996 4.918479 10 C 3.675209 2.470091 2.875884 4.218645 4.600833 11 H 5.304219 3.962405 3.471178 4.573168 6.001934 12 H 4.572712 3.470972 3.963089 5.305051 5.560275 13 H 1.080186 2.136823 3.485873 4.021762 1.800890 14 H 4.021688 3.486782 2.137894 1.080324 3.722162 15 O 4.721533 4.174940 3.588009 3.690147 4.785135 16 S 4.436724 3.716742 3.467131 4.056586 4.812186 17 O 4.163393 3.612425 3.922965 4.721150 4.731240 18 H 4.656713 3.497796 2.186806 2.635916 4.922103 19 H 2.637801 2.187956 3.498716 4.658165 3.718062 6 7 8 9 10 6 C 0.000000 7 C 2.831710 0.000000 8 H 4.219502 3.452259 0.000000 9 C 2.437306 1.347089 4.600622 0.000000 10 C 1.346833 2.438332 4.919369 1.458013 0.000000 11 H 3.392626 2.134308 5.560736 1.088824 2.183411 12 H 2.133499 3.394060 6.002506 2.184466 1.088626 13 H 2.701708 4.662444 3.722462 4.876589 4.043606 14 H 4.663901 2.702957 1.800579 4.045234 4.879059 15 O 4.782632 3.727240 4.142329 4.360962 4.865248 16 S 3.908324 3.401691 4.609664 3.606781 3.865512 17 O 3.483643 4.036611 5.125738 3.920732 3.641174 18 H 3.922032 1.090422 3.716464 2.131091 3.442620 19 H 1.090751 3.922375 4.923628 3.441500 2.130058 11 12 13 14 15 11 H 0.000000 12 H 2.458321 0.000000 13 H 5.935180 4.763625 0.000000 14 H 4.766188 5.937782 5.101799 0.000000 15 O 4.917031 5.658066 5.470421 3.822884 0.000000 16 S 4.133744 4.510200 5.033319 4.414652 1.406654 17 O 4.523470 4.109995 4.470385 5.322412 2.628429 18 H 2.495114 4.307020 5.611792 2.436640 3.833204 19 H 4.305024 2.492573 2.436948 5.614034 5.526741 16 17 18 19 16 S 0.000000 17 O 1.406282 0.000000 18 H 3.799782 4.711220 0.000000 19 H 4.576828 3.845181 5.012632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951178 0.7732588 0.7102008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6213399950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000532 -0.000097 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126429580390E-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=2.25D-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=7.88D-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 -0.000072671 -0.000024077 0.000068278 2 6 -0.000080572 -0.000020977 0.000079991 3 6 -0.000140227 -0.000021319 0.000124104 4 6 -0.000089479 -0.000016797 0.000063975 5 1 -0.000009255 -0.000003563 0.000007434 6 6 -0.000037108 -0.000019246 0.000063402 7 6 -0.000266618 -0.000028990 0.000206722 8 1 0.000005998 -0.000005586 0.000004527 9 6 -0.000252495 -0.000040662 0.000203571 10 6 -0.000124047 -0.000011213 0.000121533 11 1 -0.000031869 -0.000002177 0.000017711 12 1 -0.000008104 -0.000000072 0.000009811 13 1 -0.000001759 -0.000000903 0.000004548 14 1 -0.000012739 -0.000001687 0.000006301 15 8 0.000197951 0.000005277 -0.000100462 16 16 0.000550390 0.000074394 -0.000527911 17 8 0.000399234 0.000121108 -0.000376411 18 1 -0.000034304 -0.000006213 0.000017899 19 1 0.000007676 0.000002705 0.000004975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550390 RMS 0.000150152 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188868 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50865 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.489100 0.451389 -1.138748 2 6 0 -1.729601 -0.090608 -0.172148 3 6 0 -1.082761 0.720860 0.892903 4 6 0 -1.242338 2.051154 0.991766 5 1 0 -2.691106 1.509435 -1.220814 6 6 0 -1.499196 -1.545808 -0.141979 7 6 0 -0.238136 0.004085 1.864555 8 1 0 -1.848080 2.634623 0.313331 9 6 0 -0.067885 -1.331403 1.819131 10 6 0 -0.719343 -2.130004 0.787794 11 1 0 0.549727 -1.859516 2.543815 12 1 0 -0.547741 -3.204914 0.803473 13 1 0 -2.958371 -0.128539 -1.919941 14 1 0 -0.770228 2.651867 1.755531 15 8 0 2.066610 1.619164 -0.615155 16 16 0 1.939974 0.227934 -0.779230 17 8 0 1.490194 -0.677118 -1.757008 18 1 0 0.237083 0.614242 2.633237 19 1 0 -1.988353 -2.129334 -0.922985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343471 0.000000 3 C 2.485560 1.487016 0.000000 4 C 2.941556 2.485813 1.343474 0.000000 5 H 1.080279 2.141105 2.770636 2.699611 0.000000 6 C 2.441772 1.473636 2.526298 3.780145 3.452397 7 C 3.779781 2.526181 1.473521 2.441449 4.219318 8 H 2.699251 2.770671 2.141053 1.080570 2.080948 9 C 4.217781 2.875076 2.469748 3.674993 4.918630 10 C 3.675213 2.470069 2.875856 4.218674 4.600855 11 H 5.304340 3.962427 3.471148 4.573150 6.002105 12 H 4.572707 3.470955 3.963073 5.305109 5.560291 13 H 1.080182 2.136842 3.485897 4.021674 1.800880 14 H 4.021625 3.486762 2.137894 1.080315 3.722036 15 O 4.732055 4.186979 3.605513 3.703775 4.797367 16 S 4.449257 3.733068 3.489403 4.072796 4.825365 17 O 4.182171 3.636324 3.949236 4.739826 4.748872 18 H 4.656873 3.497834 2.186805 2.635874 4.922334 19 H 2.637694 2.187946 3.498736 4.658250 3.717957 6 7 8 9 10 6 C 0.000000 7 C 2.831717 0.000000 8 H 4.219601 3.452237 0.000000 9 C 2.437330 1.347063 4.600641 0.000000 10 C 1.346823 2.438301 4.919434 1.458019 0.000000 11 H 3.392637 2.134276 5.560740 1.088813 2.183418 12 H 2.133490 3.394028 6.002609 2.184461 1.088635 13 H 2.701664 4.662582 3.722273 4.876725 4.043628 14 H 4.663948 2.702916 1.800555 4.045215 4.879076 15 O 4.791233 3.750906 4.149463 4.380372 4.877095 16 S 3.921753 3.432764 4.619004 3.635177 3.884251 17 O 3.507049 4.070243 5.137898 3.955309 3.670006 18 H 3.922029 1.090411 3.716424 2.131035 3.442572 19 H 1.090755 3.922386 4.923763 3.441525 2.130059 11 12 13 14 15 11 H 0.000000 12 H 2.458317 0.000000 13 H 5.935330 4.763633 0.000000 14 H 4.766157 5.937828 5.101736 0.000000 15 O 4.937736 5.667368 5.477897 3.838525 0.000000 16 S 4.163276 4.525276 5.042031 4.432342 1.406584 17 O 4.558467 4.135093 4.485221 5.341307 2.628496 18 H 2.495040 4.306964 5.611958 2.436587 3.861228 19 H 4.305038 2.492568 2.436808 5.614103 5.530707 16 17 18 19 16 S 0.000000 17 O 1.406226 0.000000 18 H 3.833276 4.744696 0.000000 19 H 4.583572 3.860675 5.012633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934988 0.7659608 0.7047473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2070290531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127219653423E-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 -0.000067577 -0.000022075 0.000065265 2 6 -0.000070714 -0.000019055 0.000074269 3 6 -0.000129826 -0.000018896 0.000118430 4 6 -0.000080945 -0.000015240 0.000059105 5 1 -0.000009076 -0.000003937 0.000007408 6 6 -0.000022111 -0.000016514 0.000055092 7 6 -0.000255627 -0.000025872 0.000197393 8 1 0.000007200 -0.000006101 0.000005009 9 6 -0.000239811 -0.000038582 0.000191999 10 6 -0.000107970 -0.000006381 0.000111387 11 1 -0.000031314 -0.000001786 0.000015893 12 1 -0.000006375 0.000000617 0.000008961 13 1 -0.000001253 -0.000000550 0.000004474 14 1 -0.000012185 -0.000001607 0.000005604 15 8 0.000190005 0.000002311 -0.000098438 16 16 0.000488473 0.000060610 -0.000489815 17 8 0.000373527 0.000115845 -0.000353350 18 1 -0.000034215 -0.000006624 0.000015997 19 1 0.000009794 0.000003838 0.000005318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489815 RMS 0.000138898 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501299 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81375 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492716 0.450168 -1.135179 2 6 0 -1.733369 -0.091552 -0.168297 3 6 0 -1.089955 0.719740 0.898959 4 6 0 -1.246546 2.050593 0.995058 5 1 0 -2.697157 1.507856 -1.215834 6 6 0 -1.500430 -1.546364 -0.139554 7 6 0 -0.251848 0.002293 1.875730 8 1 0 -1.847010 2.634703 0.312494 9 6 0 -0.080570 -1.333029 1.830009 10 6 0 -0.724903 -2.130879 0.793619 11 1 0 0.532597 -1.861567 2.558135 12 1 0 -0.551864 -3.205579 0.808591 13 1 0 -2.959597 -0.129633 -1.917892 14 1 0 -0.777044 2.651155 1.760534 15 8 0 2.074471 1.619725 -0.619100 16 16 0 1.949650 0.229082 -0.788909 17 8 0 1.505085 -0.672919 -1.771814 18 1 0 0.218290 0.611894 2.647958 19 1 0 -1.984456 -2.129377 -0.924137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343477 0.000000 3 C 2.485584 1.487014 0.000000 4 C 2.941464 2.485795 1.343476 0.000000 5 H 1.080281 2.141104 2.770664 2.699422 0.000000 6 C 2.441729 1.473623 2.526306 3.780198 3.452361 7 C 3.779901 2.526213 1.473510 2.441421 4.219481 8 H 2.699054 2.770657 2.141065 1.080571 2.080462 9 C 4.217888 2.875106 2.469731 3.674989 4.918772 10 C 3.675218 2.470049 2.875828 4.218697 4.600879 11 H 5.304452 3.962447 3.471121 4.573134 6.002263 12 H 4.572705 3.470940 3.963058 5.305157 5.560310 13 H 1.080179 2.136860 3.485921 4.021593 1.800870 14 H 4.021571 3.486744 2.137894 1.080305 3.721926 15 O 4.742720 4.198968 3.623267 3.717567 4.810098 16 S 4.461323 3.748679 3.511245 4.088534 4.838424 17 O 4.201076 3.660170 3.975772 4.758632 4.766942 18 H 4.657020 3.497870 2.186808 2.635845 4.922547 19 H 2.637597 2.187938 3.498754 4.658323 3.717862 6 7 8 9 10 6 C 0.000000 7 C 2.831724 0.000000 8 H 4.219690 3.452220 0.000000 9 C 2.437353 1.347039 4.600659 0.000000 10 C 1.346815 2.438272 4.919490 1.458024 0.000000 11 H 3.392650 2.134246 5.560744 1.088804 2.183427 12 H 2.133483 3.394000 6.002700 2.184457 1.088644 13 H 2.701626 4.662711 3.722100 4.876856 4.043654 14 H 4.663988 2.702881 1.800532 4.045198 4.879088 15 O 4.799375 3.775185 4.156448 4.400124 4.888691 16 S 3.934072 3.463861 4.627605 3.663430 3.902185 17 O 3.529915 4.104547 5.149879 3.990386 3.698640 18 H 3.922027 1.090403 3.716397 2.130982 3.442527 19 H 1.090760 3.922398 4.923882 3.441551 2.130061 11 12 13 14 15 11 H 0.000000 12 H 2.458318 0.000000 13 H 5.935473 4.763646 0.000000 14 H 4.766129 5.937864 5.101680 0.000000 15 O 4.958991 5.676221 5.485340 3.854561 0.000000 16 S 4.193037 4.539435 5.050147 4.449827 1.406522 17 O 4.594244 4.159794 4.499987 5.360510 2.628529 18 H 2.494968 4.306913 5.612113 2.436554 3.890347 19 H 4.305055 2.492564 2.436683 5.614160 5.533869 16 17 18 19 16 S 0.000000 17 O 1.406181 0.000000 18 H 3.867326 4.779223 0.000000 19 H 4.588879 3.875142 5.012636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919205 0.7588228 0.6993984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7987369312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000514 -0.000088 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127956026882E-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=4.85D-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 -0.000062653 -0.000020260 0.000062215 2 6 -0.000061727 -0.000017419 0.000068874 3 6 -0.000119720 -0.000016667 0.000112797 4 6 -0.000072691 -0.000013959 0.000054306 5 1 -0.000008809 -0.000004381 0.000007324 6 6 -0.000009126 -0.000014110 0.000047995 7 6 -0.000244413 -0.000022967 0.000187636 8 1 0.000008342 -0.000006660 0.000005555 9 6 -0.000227366 -0.000036798 0.000180182 10 6 -0.000093432 -0.000001892 0.000102217 11 1 -0.000030737 -0.000001417 0.000013992 12 1 -0.000004839 0.000001314 0.000008250 13 1 -0.000000801 -0.000000212 0.000004418 14 1 -0.000011618 -0.000001543 0.000004889 15 8 0.000182554 0.000000007 -0.000096018 16 16 0.000429044 0.000047650 -0.000453707 17 8 0.000350374 0.000111418 -0.000330746 18 1 -0.000034037 -0.000007082 0.000013926 19 1 0.000011656 0.000004978 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453707 RMS 0.000128295 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015260985 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11885 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496305 0.448946 -1.131526 2 6 0 -1.736917 -0.092445 -0.164485 3 6 0 -1.097120 0.718660 0.905082 4 6 0 -1.250574 2.050083 0.998325 5 1 0 -2.703507 1.506220 -1.210571 6 6 0 -1.501063 -1.546808 -0.137385 7 6 0 -0.265870 0.000510 1.887166 8 1 0 -1.845476 2.634854 0.311467 9 6 0 -0.093408 -1.334625 1.841071 10 6 0 -0.730062 -2.131658 0.799312 11 1 0 0.515058 -1.863613 2.572793 12 1 0 -0.555337 -3.206104 0.813436 13 1 0 -2.960659 -0.130720 -1.915838 14 1 0 -0.783825 2.650487 1.765595 15 8 0 2.082578 1.620140 -0.623230 16 16 0 1.958769 0.230133 -0.798454 17 8 0 1.520040 -0.668695 -1.786826 18 1 0 0.198784 0.609506 2.663171 19 1 0 -1.979534 -2.129255 -0.925796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343481 0.000000 3 C 2.485606 1.487012 0.000000 4 C 2.941386 2.485777 1.343477 0.000000 5 H 1.080283 2.141104 2.770689 2.699263 0.000000 6 C 2.441691 1.473612 2.526312 3.780240 3.452331 7 C 3.780005 2.526241 1.473501 2.441399 4.219622 8 H 2.698889 2.770645 2.141078 1.080573 2.080056 9 C 4.217982 2.875133 2.469715 3.674984 4.918896 10 C 3.675222 2.470030 2.875800 4.218708 4.600899 11 H 5.304546 3.962464 3.471097 4.573120 6.002398 12 H 4.572704 3.470927 3.963042 5.305191 5.560328 13 H 1.080177 2.136877 3.485945 4.021521 1.800861 14 H 4.021527 3.486728 2.137894 1.080297 3.721839 15 O 4.753549 4.210931 3.641275 3.731514 4.823335 16 S 4.472862 3.763517 3.532583 4.103719 4.851294 17 O 4.220138 3.683995 4.002580 4.777564 4.785466 18 H 4.657146 3.497901 2.186815 2.635833 4.922730 19 H 2.637517 2.187932 3.498769 4.658378 3.717784 6 7 8 9 10 6 C 0.000000 7 C 2.831732 0.000000 8 H 4.219761 3.452209 0.000000 9 C 2.437376 1.347017 4.600673 0.000000 10 C 1.346808 2.438246 4.919529 1.458030 0.000000 11 H 3.392665 2.134219 5.560748 1.088796 2.183439 12 H 2.133477 3.393975 6.002768 2.184456 1.088653 13 H 2.701596 4.662826 3.721951 4.876975 4.043681 14 H 4.664016 2.702856 1.800509 4.045181 4.879088 15 O 4.807088 3.800066 4.163281 4.420219 4.900057 16 S 3.945246 3.494896 4.635394 3.691475 3.919275 17 O 3.552295 4.139508 5.161682 4.025955 3.727107 18 H 3.922026 1.090396 3.716388 2.130932 3.442485 19 H 1.090765 3.922410 4.923974 3.441578 2.130066 11 12 13 14 15 11 H 0.000000 12 H 2.458325 0.000000 13 H 5.935599 4.763665 0.000000 14 H 4.766106 5.937885 5.101633 0.000000 15 O 4.980785 5.684650 5.492776 3.870964 0.000000 16 S 4.222958 4.552652 5.057621 4.467021 1.406468 17 O 4.630776 4.184136 4.514723 5.380005 2.628530 18 H 2.494898 4.306867 5.612249 2.436548 3.920522 19 H 4.305075 2.492563 2.436582 5.614199 5.536268 16 17 18 19 16 S 0.000000 17 O 1.406149 0.000000 18 H 3.901835 4.814768 0.000000 19 H 4.592728 3.888653 5.012640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903927 0.7518482 0.6941563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3966977330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000504 -0.000084 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128641654542E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000057914 -0.000018611 0.000059151 2 6 -0.000053554 -0.000016043 0.000063790 3 6 -0.000109958 -0.000014615 0.000107259 4 6 -0.000064751 -0.000012944 0.000049603 5 1 -0.000008471 -0.000004886 0.000007196 6 6 0.000002043 -0.000011995 0.000041965 7 6 -0.000233113 -0.000020264 0.000177587 8 1 0.000009429 -0.000007262 0.000006161 9 6 -0.000215234 -0.000035294 0.000168250 10 6 -0.000080319 0.000002268 0.000093927 11 1 -0.000030144 -0.000001070 0.000012031 12 1 -0.000003478 0.000002014 0.000007663 13 1 -0.000000397 0.000000112 0.000004375 14 1 -0.000011043 -0.000001494 0.000004164 15 8 0.000175470 -0.000001819 -0.000093281 16 16 0.000372622 0.000035605 -0.000419875 17 8 0.000329318 0.000107761 -0.000308345 18 1 -0.000033790 -0.000007581 0.000011716 19 1 0.000013283 0.000006117 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419875 RMS 0.000118369 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510681 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42395 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499860 0.447718 -1.127793 2 6 0 -1.740243 -0.093293 -0.160715 3 6 0 -1.104241 0.717618 0.911259 4 6 0 -1.254398 2.049621 1.001555 5 1 0 -2.710137 1.504521 -1.205043 6 6 0 -1.501109 -1.547144 -0.135457 7 6 0 -0.280185 -0.001268 1.898839 8 1 0 -1.843454 2.635071 0.310250 9 6 0 -0.106385 -1.336194 1.852296 10 6 0 -0.734825 -2.132340 0.804878 11 1 0 0.497128 -1.865662 2.587753 12 1 0 -0.558171 -3.206494 0.818024 13 1 0 -2.961560 -0.131803 -1.913775 14 1 0 -0.790537 2.649859 1.770694 15 8 0 2.090950 1.620418 -0.627541 16 16 0 1.967283 0.231094 -0.807847 17 8 0 1.535083 -0.664444 -1.802034 18 1 0 0.178591 0.607075 2.678835 19 1 0 -1.973615 -2.128965 -0.927924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343484 0.000000 3 C 2.485625 1.487012 0.000000 4 C 2.941326 2.485759 1.343478 0.000000 5 H 1.080285 2.141103 2.770714 2.699146 0.000000 6 C 2.441661 1.473603 2.526314 3.780262 3.452306 7 C 3.780086 2.526263 1.473492 2.441384 4.219734 8 H 2.698769 2.770637 2.141092 1.080575 2.079759 9 C 4.218056 2.875154 2.469699 3.674975 4.918995 10 C 3.675223 2.470010 2.875769 4.218701 4.600913 11 H 5.304616 3.962474 3.471073 4.573108 6.002498 12 H 4.572704 3.470914 3.963021 5.305202 5.560343 13 H 1.080175 2.136894 3.485968 4.021463 1.800853 14 H 4.021497 3.486712 2.137895 1.080290 3.721784 15 O 4.764558 4.222886 3.659535 3.745600 4.837083 16 S 4.483822 3.777533 3.553349 4.118277 4.863912 17 O 4.239372 3.707816 4.029651 4.796610 4.804446 18 H 4.657243 3.497926 2.186825 2.635842 4.922872 19 H 2.637456 2.187929 3.498777 4.658406 3.717725 6 7 8 9 10 6 C 0.000000 7 C 2.831740 0.000000 8 H 4.219807 3.452204 0.000000 9 C 2.437400 1.346997 4.600681 0.000000 10 C 1.346802 2.438221 4.919545 1.458037 0.000000 11 H 3.392680 2.134194 5.560750 1.088789 2.183454 12 H 2.133472 3.393952 6.002805 2.184456 1.088662 13 H 2.701578 4.662922 3.721833 4.877077 4.043707 14 H 4.664028 2.702842 1.800486 4.045163 4.879071 15 O 4.814403 3.825538 4.169953 4.440656 4.911214 16 S 3.955247 3.525799 4.642302 3.719254 3.935492 17 O 3.574227 4.175100 5.173302 4.061994 3.755422 18 H 3.922026 1.090390 3.716400 2.130886 3.442447 19 H 1.090771 3.922422 4.924029 3.441607 2.130073 11 12 13 14 15 11 H 0.000000 12 H 2.458338 0.000000 13 H 5.935701 4.763689 0.000000 14 H 4.766089 5.937882 5.101598 0.000000 15 O 5.003113 5.692677 5.500230 3.887704 0.000000 16 S 4.252980 4.564908 5.064412 4.483845 1.406423 17 O 4.668030 4.208139 4.529458 5.399768 2.628501 18 H 2.494833 4.306825 5.612358 2.436574 3.951721 19 H 4.305100 2.492566 2.436513 5.614212 5.537941 16 17 18 19 16 S 0.000000 17 O 1.406126 0.000000 18 H 3.936716 4.851290 0.000000 19 H 4.595103 3.901263 5.012646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889252 0.7450403 0.6890230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0011935478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129279437704E-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=1.99D-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= 30 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 -0.000053374 -0.000017116 0.000056103 2 6 -0.000046141 -0.000014899 0.000058998 3 6 -0.000100576 -0.000012721 0.000101862 4 6 -0.000057159 -0.000012187 0.000045029 5 1 -0.000008074 -0.000005440 0.000007029 6 6 0.000011580 -0.000010140 0.000036854 7 6 -0.000221860 -0.000017761 0.000167387 8 1 0.000010461 -0.000007907 0.000006825 9 6 -0.000203496 -0.000034057 0.000156307 10 6 -0.000068528 0.000006126 0.000086465 11 1 -0.000029550 -0.000000747 0.000010032 12 1 -0.000002282 0.000002715 0.000007186 13 1 -0.000000038 0.000000423 0.000004342 14 1 -0.000010467 -0.000001456 0.000003436 15 8 0.000168645 -0.000003359 -0.000090286 16 16 0.000319699 0.000024615 -0.000388567 17 8 0.000309954 0.000104777 -0.000285994 18 1 -0.000033491 -0.000008115 0.000009394 19 1 0.000014697 0.000007250 0.000007597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388567 RMS 0.000109141 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022296961 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72905 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503375 0.446479 -1.123988 2 6 0 -1.743345 -0.094097 -0.156988 3 6 0 -1.111305 0.716611 0.917480 4 6 0 -1.257992 2.049203 1.004739 5 1 0 -2.717026 1.502750 -1.199268 6 6 0 -1.500579 -1.547371 -0.133757 7 6 0 -0.294776 -0.003047 1.910724 8 1 0 -1.840921 2.635350 0.308842 9 6 0 -0.119491 -1.337742 1.863663 10 6 0 -0.739198 -2.132931 0.810319 11 1 0 0.478823 -1.867722 2.602980 12 1 0 -0.560378 -3.206749 0.822367 13 1 0 -2.962301 -0.132889 -1.911704 14 1 0 -0.797144 2.649268 1.775812 15 8 0 2.099600 1.620566 -0.632025 16 16 0 1.975157 0.231974 -0.817078 17 8 0 1.550229 -0.660166 -1.817418 18 1 0 0.157735 0.604595 2.694908 19 1 0 -1.966728 -2.128508 -0.930488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343486 0.000000 3 C 2.485643 1.487012 0.000000 4 C 2.941289 2.485742 1.343478 0.000000 5 H 1.080288 2.141103 2.770736 2.699081 0.000000 6 C 2.441638 1.473595 2.526311 3.780260 3.452288 7 C 3.780140 2.526277 1.473486 2.441378 4.219807 8 H 2.698703 2.770631 2.141107 1.080576 2.079601 9 C 4.218105 2.875167 2.469681 3.674961 4.919058 10 C 3.675217 2.469988 2.875732 4.218672 4.600915 11 H 5.304651 3.962475 3.471051 4.573096 6.002552 12 H 4.572703 3.470901 3.962994 5.305182 5.560353 13 H 1.080175 2.136911 3.485989 4.021422 1.800844 14 H 4.021485 3.486698 2.137895 1.080284 3.721768 15 O 4.775760 4.234850 3.678044 3.759807 4.851343 16 S 4.494158 3.790686 3.573487 4.132142 4.876221 17 O 4.258781 3.731634 4.056962 4.815740 4.823876 18 H 4.657303 3.497941 2.186838 2.635877 4.922961 19 H 2.637422 2.187929 3.498777 4.658399 3.717691 6 7 8 9 10 6 C 0.000000 7 C 2.831749 0.000000 8 H 4.219820 3.452206 0.000000 9 C 2.437424 1.346979 4.600679 0.000000 10 C 1.346797 2.438198 4.919530 1.458045 0.000000 11 H 3.392696 2.134172 5.560749 1.088783 2.183471 12 H 2.133468 3.393932 6.002800 2.184459 1.088672 13 H 2.701571 4.662993 3.721756 4.877155 4.043732 14 H 4.664017 2.702841 1.800462 4.045143 4.879033 15 O 4.821347 3.851588 4.176448 4.461436 4.922181 16 S 3.964056 3.556506 4.648264 3.746723 3.950812 17 O 3.595730 4.211281 5.184718 4.098467 3.783584 18 H 3.922029 1.090385 3.716437 2.130844 3.442414 19 H 1.090777 3.922435 4.924034 3.441638 2.130084 11 12 13 14 15 11 H 0.000000 12 H 2.458356 0.000000 13 H 5.935769 4.763717 0.000000 14 H 4.766078 5.937849 5.101576 0.000000 15 O 5.025965 5.700325 5.507724 3.904744 0.000000 16 S 4.283052 4.576192 5.070486 4.500227 1.406386 17 O 4.705955 4.231809 4.544209 5.419761 2.628442 18 H 2.494774 4.306789 5.612432 2.436641 3.983908 19 H 4.305128 2.492574 2.436483 5.614190 5.538922 16 17 18 19 16 S 0.000000 17 O 1.406114 0.000000 18 H 3.971891 4.888737 0.000000 19 H 4.595997 3.913011 5.012653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875281 0.7384019 0.6840004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6125480091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129872241534E-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=1.08D-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=9.32D-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 -0.000049042 -0.000015753 0.000053096 2 6 -0.000039450 -0.000013963 0.000054482 3 6 -0.000091615 -0.000010961 0.000096658 4 6 -0.000049956 -0.000011683 0.000040615 5 1 -0.000007626 -0.000006036 0.000006835 6 6 0.000019663 -0.000008523 0.000032552 7 6 -0.000210792 -0.000015446 0.000157165 8 1 0.000011444 -0.000008595 0.000007541 9 6 -0.000192218 -0.000033071 0.000144468 10 6 -0.000057976 0.000009695 0.000079757 11 1 -0.000028962 -0.000000446 0.000008011 12 1 -0.000001236 0.000003415 0.000006809 13 1 0.000000279 0.000000720 0.000004316 14 1 -0.000009897 -0.000001430 0.000002715 15 8 0.000161975 -0.000004804 -0.000087095 16 16 0.000270724 0.000014853 -0.000359959 17 8 0.000291919 0.000102337 -0.000263619 18 1 -0.000033153 -0.000008684 0.000006987 19 1 0.000015915 0.000008374 0.000008665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359959 RMS 0.000100628 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026665666 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03415 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506844 0.445226 -1.120116 2 6 0 -1.746223 -0.094860 -0.153307 3 6 0 -1.118299 0.715635 0.923733 4 6 0 -1.261333 2.048825 1.007866 5 1 0 -2.724157 1.500902 -1.193261 6 6 0 -1.499486 -1.547492 -0.132273 7 6 0 -0.309632 -0.004832 1.922797 8 1 0 -1.837850 2.635684 0.307242 9 6 0 -0.132719 -1.339276 1.875151 10 6 0 -0.743185 -2.133432 0.815636 11 1 0 0.460156 -1.869802 2.618441 12 1 0 -0.561969 -3.206871 0.826478 13 1 0 -2.962885 -0.133981 -1.909625 14 1 0 -0.803612 2.648709 1.780932 15 8 0 2.108536 1.620594 -0.636675 16 16 0 1.982366 0.232783 -0.826143 17 8 0 1.565476 -0.655867 -1.832945 18 1 0 0.136236 0.602057 2.711351 19 1 0 -1.958899 -2.127882 -0.933457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343487 0.000000 3 C 2.485658 1.487012 0.000000 4 C 2.941281 2.485724 1.343477 0.000000 5 H 1.080290 2.141102 2.770756 2.699080 0.000000 6 C 2.441625 1.473588 2.526301 3.780228 3.452278 7 C 3.780160 2.526283 1.473480 2.441381 4.219832 8 H 2.698705 2.770627 2.141122 1.080578 2.079611 9 C 4.218120 2.875171 2.469660 3.674939 4.919076 10 C 3.675202 2.469962 2.875688 4.218613 4.600903 11 H 5.304644 3.962463 3.471028 4.573085 6.002546 12 H 4.572700 3.470886 3.962956 5.305125 5.560354 13 H 1.080176 2.136926 3.486010 4.021402 1.800836 14 H 4.021494 3.486684 2.137894 1.080278 3.721798 15 O 4.787164 4.246834 3.696794 3.774111 4.866111 16 S 4.503838 3.802951 3.592956 4.145259 4.888175 17 O 4.278355 3.755432 4.084476 4.834916 4.843738 18 H 4.657318 3.497944 2.186856 2.635944 4.922984 19 H 2.637418 2.187931 3.498764 4.658348 3.717687 6 7 8 9 10 6 C 0.000000 7 C 2.831760 0.000000 8 H 4.219790 3.452216 0.000000 9 C 2.437449 1.346963 4.600665 0.000000 10 C 1.346792 2.438178 4.919474 1.458055 0.000000 11 H 3.392713 2.134152 5.560744 1.088778 2.183491 12 H 2.133467 3.393913 6.002744 2.184464 1.088682 13 H 2.701579 4.663034 3.721727 4.877202 4.043751 14 H 4.663979 2.702854 1.800439 4.045120 4.878967 15 O 4.827941 3.878200 4.182744 4.482557 4.932974 16 S 3.971665 3.586974 4.653229 3.773849 3.965229 17 O 3.616804 4.247996 5.195896 4.135322 3.811574 18 H 3.922033 1.090381 3.716503 2.130808 3.442385 19 H 1.090783 3.922449 4.923977 3.441672 2.130098 11 12 13 14 15 11 H 0.000000 12 H 2.458379 0.000000 13 H 5.935795 4.763750 0.000000 14 H 4.766074 5.937777 5.101572 0.000000 15 O 5.049336 5.707612 5.515274 3.922047 0.000000 16 S 4.313136 4.586504 5.075821 4.516105 1.406356 17 O 4.744493 4.255136 4.558980 5.439937 2.628356 18 H 2.494722 4.306759 5.612462 2.436756 4.017046 19 H 4.305160 2.492589 2.436500 5.614126 5.539240 16 17 18 19 16 S 0.000000 17 O 1.406111 0.000000 18 H 4.007296 4.927041 0.000000 19 H 4.595413 3.923917 5.012662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862112 0.7319352 0.6790897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2311120842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130422880012E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-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=1.07D-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 -0.000044929 -0.000014509 0.000050152 2 6 -0.000033430 -0.000013213 0.000050239 3 6 -0.000083114 -0.000009321 0.000091693 4 6 -0.000043166 -0.000011421 0.000036384 5 1 -0.000007137 -0.000006663 0.000006617 6 6 0.000026450 -0.000007119 0.000028952 7 6 -0.000200004 -0.000013313 0.000147024 8 1 0.000012379 -0.000009326 0.000008312 9 6 -0.000181467 -0.000032317 0.000132828 10 6 -0.000048580 0.000012999 0.000073753 11 1 -0.000028392 -0.000000166 0.000005982 12 1 -0.000000327 0.000004112 0.000006522 13 1 0.000000561 0.000001004 0.000004293 14 1 -0.000009340 -0.000001413 0.000002009 15 8 0.000155372 -0.000006310 -0.000083768 16 16 0.000226076 0.000006497 -0.000334093 17 8 0.000274883 0.000100279 -0.000241258 18 1 -0.000032793 -0.000009283 0.000004514 19 1 0.000016960 0.000009484 0.000009845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334093 RMS 0.000092827 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031747573 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33925 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510259 0.443955 -1.116185 2 6 0 -1.748875 -0.095586 -0.149674 3 6 0 -1.125212 0.714686 0.930008 4 6 0 -1.264395 2.048480 1.010927 5 1 0 -2.731508 1.498971 -1.187041 6 6 0 -1.497841 -1.547508 -0.130993 7 6 0 -0.324741 -0.006631 1.935035 8 1 0 -1.834216 2.636068 0.305450 9 6 0 -0.146063 -1.340801 1.886740 10 6 0 -0.746794 -2.133847 0.820833 11 1 0 0.441133 -1.871911 2.634105 12 1 0 -0.562960 -3.206864 0.830368 13 1 0 -2.963312 -0.135083 -1.907540 14 1 0 -0.809908 2.648176 1.786039 15 8 0 2.117763 1.620510 -0.641480 16 16 0 1.988897 0.233536 -0.835045 17 8 0 1.580812 -0.651556 -1.848572 18 1 0 0.114113 0.599453 2.728126 19 1 0 -1.950152 -2.127085 -0.936801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343486 0.000000 3 C 2.485670 1.487014 0.000000 4 C 2.941306 2.485706 1.343475 0.000000 5 H 1.080292 2.141100 2.770773 2.699156 0.000000 6 C 2.441622 1.473582 2.526282 3.780160 3.452275 7 C 3.780140 2.526278 1.473476 2.441395 4.219801 8 H 2.698786 2.770624 2.141137 1.080580 2.079820 9 C 4.218097 2.875161 2.469636 3.674907 4.919041 10 C 3.675175 2.469931 2.875632 4.218519 4.600871 11 H 5.304585 3.962435 3.471004 4.573073 6.002470 12 H 4.572693 3.470868 3.962904 5.305021 5.560344 13 H 1.080177 2.136939 3.486029 4.021407 1.800829 14 H 4.021528 3.486670 2.137893 1.080274 3.721884 15 O 4.798772 4.258844 3.715775 3.788483 4.881376 16 S 4.512839 3.814314 3.611730 4.157589 4.899739 17 O 4.298069 3.779177 4.112140 4.854085 4.864000 18 H 4.657277 3.497933 2.186877 2.636045 4.922928 19 H 2.637450 2.187937 3.498738 4.658245 3.717717 6 7 8 9 10 6 C 0.000000 7 C 2.831773 0.000000 8 H 4.219709 3.452234 0.000000 9 C 2.437474 1.346948 4.600634 0.000000 10 C 1.346788 2.438159 4.919370 1.458066 0.000000 11 H 3.392731 2.134135 5.560731 1.088775 2.183514 12 H 2.133467 3.393895 6.002623 2.184471 1.088693 13 H 2.701605 4.663039 3.721755 4.877213 4.043764 14 H 4.663907 2.702885 1.800416 4.045092 4.878867 15 O 4.834204 3.905361 4.188815 4.504018 4.943607 16 S 3.978083 3.617173 4.657154 3.800619 3.978748 17 O 3.637433 4.285177 5.206794 4.172496 3.839358 18 H 3.922040 1.090378 3.716604 2.130776 3.442362 19 H 1.090789 3.922464 4.923846 3.441710 2.130116 11 12 13 14 15 11 H 0.000000 12 H 2.458407 0.000000 13 H 5.935769 4.763787 0.000000 14 H 4.766079 5.937658 5.101588 0.000000 15 O 5.073219 5.714556 5.522892 3.939569 0.000000 16 S 4.343211 4.595859 5.080403 4.531432 1.406333 17 O 4.783569 4.278093 4.573761 5.460236 2.628245 18 H 2.494679 4.306734 5.612440 2.436926 4.051101 19 H 4.305198 2.492612 2.436575 5.614012 5.538918 16 17 18 19 16 S 0.000000 17 O 1.406115 0.000000 18 H 4.042882 4.966125 0.000000 19 H 4.593363 3.933983 5.012673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849841 0.7256415 0.6742912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8572433078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130934082158E-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 -0.000041031 -0.000013367 0.000047284 2 6 -0.000028036 -0.000012630 0.000046249 3 6 -0.000075075 -0.000007781 0.000086991 4 6 -0.000036841 -0.000011394 0.000032376 5 1 -0.000006618 -0.000007314 0.000006386 6 6 0.000032085 -0.000005908 0.000025966 7 6 -0.000189583 -0.000011343 0.000137043 8 1 0.000013268 -0.000010102 0.000009135 9 6 -0.000171292 -0.000031789 0.000121461 10 6 -0.000040264 0.000016059 0.000068407 11 1 -0.000027850 0.000000095 0.000003956 12 1 0.000000454 0.000004805 0.000006314 13 1 0.000000809 0.000001276 0.000004277 14 1 -0.000008804 -0.000001404 0.000001322 15 8 0.000148763 -0.000007999 -0.000080362 16 16 0.000186042 -0.000000276 -0.000310878 17 8 0.000258542 0.000098398 -0.000219041 18 1 -0.000032420 -0.000009907 0.000001994 19 1 0.000017851 0.000010580 0.000011120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310878 RMS 0.000085718 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037577208 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64434 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513613 0.442660 -1.112203 2 6 0 -1.751301 -0.096278 -0.146092 3 6 0 -1.132035 0.713760 0.936297 4 6 0 -1.267160 2.048162 1.013917 5 1 0 -2.739060 1.496951 -1.180622 6 6 0 -1.495657 -1.547420 -0.129908 7 6 0 -0.340095 -0.008452 1.947417 8 1 0 -1.829998 2.636495 0.303470 9 6 0 -0.159521 -1.342328 1.898415 10 6 0 -0.750035 -2.134180 0.825912 11 1 0 0.421759 -1.874064 2.649942 12 1 0 -0.563365 -3.206729 0.834050 13 1 0 -2.963580 -0.136197 -1.905451 14 1 0 -0.816006 2.647661 1.791121 15 8 0 2.127277 1.620327 -0.646433 16 16 0 1.994754 0.234250 -0.843793 17 8 0 1.596211 -0.647243 -1.864246 18 1 0 0.091378 0.596773 2.745196 19 1 0 -1.940510 -2.126114 -0.940496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343482 0.000000 3 C 2.485680 1.487016 0.000000 4 C 2.941372 2.485686 1.343471 0.000000 5 H 1.080294 2.141097 2.770787 2.699319 0.000000 6 C 2.441631 1.473578 2.526252 3.780048 3.452282 7 C 3.780074 2.526261 1.473473 2.441421 4.219704 8 H 2.698957 2.770622 2.141152 1.080582 2.080260 9 C 4.218027 2.875137 2.469605 3.674864 4.918942 10 C 3.675133 2.469893 2.875564 4.218382 4.600816 11 H 5.304466 3.962388 3.470978 4.573061 6.002311 12 H 4.572681 3.470847 3.962837 5.304863 5.560320 13 H 1.080180 2.136951 3.486046 4.021439 1.800821 14 H 4.021590 3.486656 2.137890 1.080271 3.722033 15 O 4.810582 4.270883 3.734971 3.802895 4.897123 16 S 4.521156 3.824783 3.629801 4.169107 4.910892 17 O 4.317883 3.802822 4.139890 4.873185 4.884617 18 H 4.657173 3.497904 2.186903 2.636188 4.922779 19 H 2.637524 2.187947 3.498694 4.658080 3.717787 6 7 8 9 10 6 C 0.000000 7 C 2.831789 0.000000 8 H 4.219568 3.452263 0.000000 9 C 2.437502 1.346934 4.600584 0.000000 10 C 1.346785 2.438144 4.919208 1.458080 0.000000 11 H 3.392749 2.134120 5.560709 1.088772 2.183540 12 H 2.133469 3.393879 6.002428 2.184481 1.088703 13 H 2.701649 4.663002 3.721849 4.877181 4.043768 14 H 4.663795 2.702935 1.800392 4.045058 4.878727 15 O 4.840152 3.933052 4.194632 4.525816 4.954093 16 S 3.983333 3.647092 4.660013 3.827035 3.991395 17 O 3.657580 4.322743 5.217359 4.209911 3.866885 18 H 3.922049 1.090375 3.716744 2.130751 3.442344 19 H 1.090794 3.922481 4.923627 3.441751 2.130139 11 12 13 14 15 11 H 0.000000 12 H 2.458441 0.000000 13 H 5.935681 4.763829 0.000000 14 H 4.766092 5.937483 5.101626 0.000000 15 O 5.097612 5.721176 5.530581 3.957271 0.000000 16 S 4.373270 4.604288 5.084233 4.546174 1.406316 17 O 4.823103 4.300644 4.588525 5.480592 2.628112 18 H 2.494646 4.306715 5.612356 2.437160 4.086036 19 H 4.305239 2.492643 2.436715 5.613837 5.537976 16 17 18 19 16 S 0.000000 17 O 1.406126 0.000000 18 H 4.078616 5.005902 0.000000 19 H 4.589876 3.943192 5.012684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838561 0.7195207 0.6696041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4912748886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131408450051E-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=9.17D-09 Max=7.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037337 -0.000012311 0.000044499 2 6 -0.000023227 -0.000012187 0.000042500 3 6 -0.000067523 -0.000006345 0.000082572 4 6 -0.000030993 -0.000011582 0.000028614 5 1 -0.000006072 -0.000007985 0.000006138 6 6 0.000036686 -0.000004885 0.000023531 7 6 -0.000179583 -0.000009523 0.000127272 8 1 0.000014111 -0.000010917 0.000010007 9 6 -0.000161696 -0.000031469 0.000110419 10 6 -0.000032966 0.000018898 0.000063670 11 1 -0.000027338 0.000000343 0.000001938 12 1 0.000001120 0.000005492 0.000006174 13 1 0.000001028 0.000001540 0.000004267 14 1 -0.000008300 -0.000001405 0.000000667 15 8 0.000142096 -0.000009923 -0.000076932 16 16 0.000150784 -0.000005330 -0.000290094 17 8 0.000242639 0.000096467 -0.000197182 18 1 -0.000032036 -0.000010541 -0.000000536 19 1 0.000018607 0.000011664 0.000012475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290094 RMS 0.000079259 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044144047 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94944 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454600 0.448483 -1.160561 2 6 0 -1.466748 0.001072 -0.374215 3 6 0 -0.822817 0.804353 0.698579 4 6 0 -1.163449 2.071734 0.975144 5 1 0 -2.878973 1.440072 -1.076474 6 6 0 -0.928670 -1.378897 -0.532180 7 6 0 0.235250 0.102490 1.458082 8 1 0 -1.928076 2.616468 0.442423 9 6 0 0.167570 -1.284037 1.599719 10 6 0 -0.439588 -2.052087 0.597591 11 1 0 0.687094 -1.778310 2.421344 12 1 0 -0.394879 -3.135065 0.621093 13 1 0 -2.908393 -0.141606 -1.943917 14 1 0 -0.691670 2.656250 1.751090 15 8 0 1.834154 1.511994 -0.615899 16 16 0 1.568355 0.123493 -0.414385 17 8 0 0.726954 -0.820102 -1.191068 18 1 0 0.779173 0.700375 2.190000 19 1 0 -1.228900 -1.933934 -1.423795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339540 0.000000 3 C 2.499152 1.486874 0.000000 4 C 2.977122 2.490061 1.341184 0.000000 5 H 1.081856 2.135010 2.789755 2.747937 0.000000 6 C 2.462243 1.489562 2.508496 3.772798 3.470810 7 C 3.769920 2.502877 1.479514 2.463232 4.232197 8 H 2.747171 2.778492 2.137984 1.079436 2.143633 9 C 4.182887 2.866865 2.480784 3.663728 4.885100 10 C 3.661177 2.492975 2.883801 4.203858 4.576928 11 H 5.259172 3.952263 3.452230 4.509861 5.942184 12 H 4.500951 3.460477 3.963351 5.275112 5.475796 13 H 1.080638 2.136039 3.496749 4.057662 1.804170 14 H 4.057076 3.488214 2.134128 1.079965 3.776043 15 O 4.452092 3.638304 3.047639 3.439528 4.736124 16 S 4.104457 3.037837 2.723961 3.631692 4.685133 17 O 3.425277 2.480707 2.934520 4.077845 4.257256 18 H 4.663367 3.479710 2.191236 2.670258 4.959741 19 H 2.692126 2.214146 3.488208 4.669537 3.771908 6 7 8 9 10 6 C 0.000000 7 C 2.740503 0.000000 8 H 4.232210 3.468664 0.000000 9 C 2.399111 1.395384 4.576571 0.000000 10 C 1.403128 2.416205 4.902558 1.401000 0.000000 11 H 3.390210 2.160889 5.483549 1.090540 2.161120 12 H 2.167740 3.402848 5.955061 2.168032 1.084156 13 H 2.728222 4.638499 3.776587 4.829498 4.025444 14 H 4.642402 2.732532 1.800803 4.035724 4.854126 15 O 3.999682 2.973986 4.061316 3.937545 4.398310 16 S 2.916537 2.298639 4.378821 2.828419 3.128750 17 O 1.867478 2.847971 4.639773 2.883858 2.465341 18 H 3.827579 1.090423 3.748951 2.158792 3.405464 19 H 1.092329 3.820468 4.967674 3.393248 2.173241 11 12 13 14 15 11 H 0.000000 12 H 2.500470 0.000000 13 H 5.887430 4.675236 0.000000 14 H 4.692073 5.907987 5.137600 0.000000 15 O 4.622412 5.300368 5.195168 3.645785 0.000000 16 S 3.526306 3.942678 4.738251 4.026394 1.428003 17 O 3.737548 3.146663 3.773975 4.770095 2.644879 18 H 2.491160 4.307025 5.603244 2.486256 3.105605 19 H 4.298877 2.513936 2.510710 5.606987 4.680750 16 17 18 19 16 S 0.000000 17 O 1.483768 0.000000 18 H 2.781801 3.707586 0.000000 19 H 3.616152 2.262774 4.902189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979437 1.1073582 0.9394030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8877581156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= 0.018477 0.004393 -0.014418 Rot= 0.999996 -0.000926 -0.002613 -0.000951 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908014102771E-02 A.U. after 19 cycles NFock= 18 Conv=0.49D-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 -0.000149376 -0.000215808 0.000117756 2 6 0.000016137 0.000348894 -0.000221805 3 6 0.000021896 0.000192994 0.000054987 4 6 -0.000118459 0.000008810 0.000183347 5 1 -0.000085852 -0.000065068 0.000067610 6 6 0.005357557 0.002571687 -0.003252162 7 6 0.002866847 0.001034349 -0.003498965 8 1 -0.000038651 -0.000007134 0.000047751 9 6 -0.000261016 -0.001360898 -0.000541973 10 6 0.001045173 0.000016057 0.001264615 11 1 -0.000278864 0.000108751 0.000122777 12 1 -0.000317776 0.000081357 0.000073494 13 1 0.000028456 -0.000001913 -0.000019562 14 1 0.000011463 0.000006360 0.000000097 15 8 -0.000642202 -0.000027388 -0.000080275 16 16 -0.001626645 -0.000044382 0.004301373 17 8 -0.006058312 -0.002653160 0.001574144 18 1 0.000060152 -0.000025190 -0.000093478 19 1 0.000169473 0.000031682 -0.000099731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058312 RMS 0.001571426 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 = 0.000005895 at pt 45 Maximum DWI gradient std dev = 0.035271622 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455452 0.447693 -1.160251 2 6 0 -1.466524 0.002735 -0.374849 3 6 0 -0.822952 0.805062 0.698844 4 6 0 -1.164051 2.071960 0.975866 5 1 0 -2.883716 1.437608 -1.072859 6 6 0 -0.904880 -1.368426 -0.545403 7 6 0 0.247718 0.105702 1.442808 8 1 0 -1.929985 2.616220 0.444861 9 6 0 0.166490 -1.288621 1.597351 10 6 0 -0.435505 -2.051417 0.602040 11 1 0 0.674578 -1.774579 2.430819 12 1 0 -0.411239 -3.134633 0.625223 13 1 0 -2.907021 -0.141654 -1.945467 14 1 0 -0.691012 2.656654 1.750826 15 8 0 1.832118 1.512172 -0.616190 16 16 0 1.565501 0.123052 -0.407546 17 8 0 0.707445 -0.828306 -1.185596 18 1 0 0.782597 0.699273 2.184880 19 1 0 -1.217557 -1.931091 -1.429039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338963 0.000000 3 C 2.499800 1.486852 0.000000 4 C 2.978079 2.489501 1.340941 0.000000 5 H 1.082118 2.134130 2.790303 2.748986 0.000000 6 C 2.465886 1.491514 2.505776 3.770635 3.473877 7 C 3.768288 2.500621 1.479500 2.465218 4.231835 8 H 2.748638 2.777954 2.137832 1.079277 2.145275 9 C 4.182551 2.867736 2.483913 3.667437 4.885295 10 C 3.664888 2.497369 2.884260 4.203899 4.579555 11 H 5.256554 3.951574 3.449186 4.504810 5.937622 12 H 4.494416 3.457867 3.961833 5.272408 5.468273 13 H 1.080652 2.136053 3.497427 4.058598 1.804454 14 H 4.057971 3.487578 2.133651 1.079906 3.777198 15 O 4.451109 3.635613 3.046099 3.438755 4.738481 16 S 4.103658 3.034587 2.719181 3.628020 4.686814 17 O 3.410679 2.464565 2.925939 4.072586 4.247766 18 H 4.662419 3.477919 2.190270 2.671221 4.959824 19 H 2.695040 2.216525 3.488571 4.670209 3.775060 6 7 8 9 10 6 C 0.000000 7 C 2.730297 0.000000 8 H 4.231887 3.470013 0.000000 9 C 2.396998 1.405212 4.579436 0.000000 10 C 1.415421 2.413886 4.903572 1.391006 0.000000 11 H 3.393751 2.166526 5.477855 1.090402 2.157164 12 H 2.175669 3.406236 5.950750 2.164847 1.083736 13 H 2.733810 4.636159 3.778113 4.828412 4.030556 14 H 4.638930 2.735588 1.800621 4.040304 4.852929 15 O 3.974168 2.954311 4.061795 3.939356 4.396062 16 S 2.888995 2.271709 4.377317 2.823059 3.122755 17 O 1.816912 2.827053 4.634565 2.872162 2.449077 18 H 3.818037 1.090455 3.749727 2.162522 3.399330 19 H 1.093239 3.813537 4.969617 3.389305 2.179763 11 12 13 14 15 11 H 0.000000 12 H 2.507773 0.000000 13 H 5.886100 4.668543 0.000000 14 H 4.686475 5.906289 5.138463 0.000000 15 O 4.628919 5.307217 5.192452 3.644007 0.000000 16 S 3.528607 3.947990 4.736953 4.021139 1.429780 17 O 3.738311 3.138417 3.756762 4.766886 2.658373 18 H 2.488392 4.307738 5.601804 2.488225 3.099724 19 H 4.301532 2.513693 2.514572 5.606799 4.670899 16 17 18 19 16 S 0.000000 17 O 1.498900 0.000000 18 H 2.768690 3.701250 0.000000 19 H 3.606710 2.231823 4.896921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996777 1.1124368 0.9419308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1658326231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.755133350088E-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=5.65D-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 -0.000397849 -0.000409867 0.000201016 2 6 0.000031302 0.000798922 -0.000348626 3 6 -0.000118254 0.000389641 0.000136058 4 6 -0.000277920 0.000077308 0.000379888 5 1 -0.000196995 -0.000120130 0.000147362 6 6 0.012110662 0.005469723 -0.006905823 7 6 0.006394296 0.001864803 -0.007833084 8 1 -0.000088001 -0.000009553 0.000098476 9 6 -0.000409537 -0.002482669 -0.000960153 10 6 0.002048203 0.000091590 0.002278196 11 1 -0.000598297 0.000213368 0.000352910 12 1 -0.000725496 0.000102216 0.000169753 13 1 0.000064846 0.000000458 -0.000057832 14 1 0.000031132 0.000022365 -0.000008642 15 8 -0.001398036 0.000119211 -0.000194406 16 16 -0.003603413 -0.000312533 0.009616552 17 8 -0.013451888 -0.005875189 0.003343099 18 1 0.000147131 -0.000057363 -0.000226963 19 1 0.000438114 0.000117699 -0.000187780 ------------------------------------------------------------------- Cartesian Forces: Max 0.013451888 RMS 0.003463877 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 = 0.000004244 at pt 70 Maximum DWI gradient std dev = 0.011283752 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456281 0.446949 -1.159919 2 6 0 -1.466516 0.004289 -0.375372 3 6 0 -0.823299 0.805743 0.699154 4 6 0 -1.164619 2.072182 0.976578 5 1 0 -2.888258 1.435226 -1.069527 6 6 0 -0.881265 -1.357876 -0.558647 7 6 0 0.260129 0.109099 1.427537 8 1 0 -1.931830 2.616004 0.447157 9 6 0 0.165597 -1.293296 1.595334 10 6 0 -0.431525 -2.050987 0.606488 11 1 0 0.661505 -1.770479 2.440713 12 1 0 -0.428267 -3.134044 0.629295 13 1 0 -2.905626 -0.141675 -1.946961 14 1 0 -0.690292 2.657135 1.750503 15 8 0 1.830114 1.512519 -0.616490 16 16 0 1.562941 0.122790 -0.400480 17 8 0 0.687865 -0.836948 -1.180997 18 1 0 0.785894 0.698209 2.179846 19 1 0 -1.207779 -1.928508 -1.433467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338318 0.000000 3 C 2.500303 1.486830 0.000000 4 C 2.978992 2.488994 1.340645 0.000000 5 H 1.082343 2.133257 2.790795 2.750126 0.000000 6 C 2.469736 1.493854 2.503331 3.768620 3.477131 7 C 3.766690 2.498554 1.479754 2.467178 4.231582 8 H 2.750008 2.777432 2.137612 1.079186 2.146933 9 C 4.182596 2.869007 2.487372 3.671345 4.885933 10 C 3.668721 2.501882 2.884957 4.204154 4.582384 11 H 5.253772 3.950773 3.445953 4.499384 5.932887 12 H 4.487498 3.454917 3.960159 5.269498 5.460383 13 H 1.080659 2.135939 3.497943 4.059476 1.804662 14 H 4.058842 3.487042 2.133232 1.079869 3.778451 15 O 4.450161 3.633272 3.044840 3.437951 4.740702 16 S 4.103166 3.031878 2.714731 3.624363 4.688634 17 O 3.396246 2.449095 2.918393 4.068152 4.238379 18 H 4.661422 3.476207 2.189410 2.672107 4.959941 19 H 2.697476 2.218606 3.488843 4.670728 3.777720 6 7 8 9 10 6 C 0.000000 7 C 2.720243 0.000000 8 H 4.231672 3.471369 0.000000 9 C 2.395772 1.415558 4.582590 0.000000 10 C 1.428359 2.412152 4.904804 1.381472 0.000000 11 H 3.398020 2.172658 5.471826 1.090089 2.153550 12 H 2.184305 3.410140 5.946169 2.162004 1.083302 13 H 2.739453 4.633803 3.779533 4.827680 4.035685 14 H 4.635618 2.738630 1.800505 4.045062 4.852024 15 O 3.948935 2.934703 4.062173 3.941494 4.394231 16 S 2.862085 2.244806 4.375847 2.818003 3.117240 17 O 1.766594 2.807563 4.629964 2.861648 2.433522 18 H 3.808707 1.090618 3.750490 2.166221 3.393471 19 H 1.094324 3.806829 4.971276 3.385748 2.186090 11 12 13 14 15 11 H 0.000000 12 H 2.515581 0.000000 13 H 5.884650 4.661403 0.000000 14 H 4.680546 5.904534 5.139288 0.000000 15 O 4.635753 5.314397 5.189773 3.642148 0.000000 16 S 3.531208 3.953772 4.735994 4.015805 1.431569 17 O 3.740181 3.130425 3.739424 4.764622 2.672713 18 H 2.485547 4.308661 5.600291 2.490151 3.094025 19 H 4.304471 2.513155 2.517764 5.606566 4.662286 16 17 18 19 16 S 0.000000 17 O 1.515276 0.000000 18 H 2.755539 3.696158 0.000000 19 H 3.598858 2.201979 4.891872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011771 1.1172085 0.9442447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4234090604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484547999923E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000660075 -0.000590931 0.000298983 2 6 -0.000050848 0.001201418 -0.000429747 3 6 -0.000355601 0.000574510 0.000215638 4 6 -0.000430011 0.000142335 0.000596971 5 1 -0.000303631 -0.000178462 0.000218259 6 6 0.018840113 0.008372284 -0.010459490 7 6 0.009973278 0.002678612 -0.012246949 8 1 -0.000137555 -0.000014051 0.000150742 9 6 -0.000445553 -0.003512195 -0.001213312 10 6 0.002943523 0.000103907 0.003177192 11 1 -0.000946151 0.000337596 0.000617663 12 1 -0.001178479 0.000127618 0.000264995 13 1 0.000102954 0.000003220 -0.000094323 14 1 0.000054819 0.000041310 -0.000020316 15 8 -0.002176937 0.000394075 -0.000343238 16 16 -0.005232937 -0.000406244 0.015442903 17 8 -0.020849691 -0.009375419 0.004428676 18 1 0.000238603 -0.000079978 -0.000360005 19 1 0.000614180 0.000180397 -0.000244643 ------------------------------------------------------------------- Cartesian Forces: Max 0.020849691 RMS 0.005371223 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 = 0.000004323 at pt 26 Maximum DWI gradient std dev = 0.006974166 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457131 0.446205 -1.159544 2 6 0 -1.466610 0.005775 -0.375852 3 6 0 -0.823796 0.806431 0.699413 4 6 0 -1.165165 2.072380 0.977347 5 1 0 -2.892871 1.432744 -1.066283 6 6 0 -0.857720 -1.347387 -0.571701 7 6 0 0.272677 0.112454 1.412110 8 1 0 -1.933822 2.615713 0.449537 9 6 0 0.164974 -1.297697 1.593712 10 6 0 -0.427818 -2.050704 0.610575 11 1 0 0.647709 -1.765863 2.451077 12 1 0 -0.446177 -3.133176 0.633321 13 1 0 -2.904109 -0.141686 -1.948468 14 1 0 -0.689442 2.657730 1.750100 15 8 0 1.828040 1.512962 -0.616840 16 16 0 1.560545 0.122602 -0.393077 17 8 0 0.668320 -0.845841 -1.177182 18 1 0 0.789585 0.697237 2.174394 19 1 0 -1.199177 -1.925999 -1.437178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337641 0.000000 3 C 2.500653 1.486760 0.000000 4 C 2.979920 2.488549 1.340301 0.000000 5 H 1.082509 2.132406 2.791240 2.751459 0.000000 6 C 2.473994 1.496713 2.501163 3.766813 3.480744 7 C 3.765188 2.496659 1.480471 2.469356 4.231582 8 H 2.751320 2.776929 2.137310 1.079179 2.148698 9 C 4.182947 2.870590 2.490943 3.675132 4.886849 10 C 3.672327 2.506239 2.885813 4.204525 4.585057 11 H 5.250701 3.949756 3.442434 4.493384 5.927783 12 H 4.479985 3.451481 3.958216 5.266224 5.451843 13 H 1.080651 2.135713 3.498271 4.060346 1.804773 14 H 4.059753 3.486621 2.132909 1.079858 3.779908 15 O 4.449178 3.631033 3.043672 3.437099 4.742935 16 S 4.102914 3.029457 2.710395 3.620661 4.690692 17 O 3.382032 2.434195 2.911705 4.064441 4.229223 18 H 4.660400 3.474521 2.188720 2.673011 4.960186 19 H 2.699423 2.220289 3.488855 4.670988 3.779857 6 7 8 9 10 6 C 0.000000 7 C 2.710063 0.000000 8 H 4.231677 3.472966 0.000000 9 C 2.395284 1.425870 4.585724 0.000000 10 C 1.441266 2.410893 4.906061 1.372945 0.000000 11 H 3.402738 2.179031 5.465224 1.089627 2.150661 12 H 2.193282 3.414290 5.941093 2.159824 1.082866 13 H 2.745344 4.631419 3.780891 4.827284 4.040430 14 H 4.632498 2.741959 1.800475 4.049677 4.851424 15 O 3.923894 2.914998 4.062613 3.943619 4.392625 16 S 2.835627 2.217523 4.374495 2.812864 3.111939 17 O 1.716670 2.789139 4.625983 2.852260 2.418531 18 H 3.799361 1.090983 3.751350 2.169584 3.388035 19 H 1.095644 3.800011 4.972580 3.382597 2.191766 11 12 13 14 15 11 H 0.000000 12 H 2.523960 0.000000 13 H 5.882972 4.653609 0.000000 14 H 4.674132 5.902623 5.140125 0.000000 15 O 4.642842 5.321800 5.186938 3.640139 0.000000 16 S 3.533948 3.959863 4.735211 4.010302 1.433431 17 O 3.743145 3.122807 3.721957 4.763141 2.687543 18 H 2.482649 4.309766 5.598675 2.492203 3.087844 19 H 4.307570 2.512220 2.520315 5.606170 4.654402 16 17 18 19 16 S 0.000000 17 O 1.532569 0.000000 18 H 2.741623 3.691729 0.000000 19 H 3.592072 2.172990 4.886717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025749 1.1217581 0.9464175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6700007095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107608165712E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=9.48D-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=1.92D-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=5.51D-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 -0.000908466 -0.000776517 0.000423442 2 6 -0.000097559 0.001496333 -0.000510592 3 6 -0.000571653 0.000742731 0.000191132 4 6 -0.000545749 0.000173020 0.000852186 5 1 -0.000409010 -0.000239556 0.000282509 6 6 0.024137255 0.010613400 -0.013140827 7 6 0.013065970 0.003271731 -0.016019174 8 1 -0.000194354 -0.000028817 0.000212925 9 6 -0.000299579 -0.004066420 -0.001209279 10 6 0.003467066 0.000080522 0.003602643 11 1 -0.001270755 0.000472384 0.000858364 12 1 -0.001597873 0.000174920 0.000336644 13 1 0.000144541 0.000002975 -0.000128075 14 1 0.000083581 0.000062163 -0.000035467 15 8 -0.002955658 0.000606126 -0.000537753 16 16 -0.006461445 -0.000458599 0.020961435 17 8 -0.026651455 -0.012270778 0.004640837 18 1 0.000358002 -0.000087914 -0.000516212 19 1 0.000707140 0.000232294 -0.000264736 ------------------------------------------------------------------- Cartesian Forces: Max 0.026651455 RMS 0.006926976 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 = 0.000008477 at pt 27 Maximum DWI gradient std dev = 0.005792002 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458042 0.445409 -1.159099 2 6 0 -1.466695 0.007218 -0.376345 3 6 0 -0.824358 0.807154 0.699538 4 6 0 -1.165698 2.072540 0.978238 5 1 0 -2.897823 1.429989 -1.062925 6 6 0 -0.834336 -1.337085 -0.584415 7 6 0 0.285567 0.115651 1.396318 8 1 0 -1.936160 2.615242 0.452253 9 6 0 0.164659 -1.301592 1.592463 10 6 0 -0.424472 -2.050472 0.614104 11 1 0 0.633015 -1.760549 2.461955 12 1 0 -0.465162 -3.131867 0.637285 13 1 0 -2.902381 -0.141720 -1.950052 14 1 0 -0.688393 2.658456 1.749599 15 8 0 1.825788 1.513412 -0.617278 16 16 0 1.558201 0.122420 -0.385181 17 8 0 0.648969 -0.854823 -1.174169 18 1 0 0.794143 0.696431 2.168036 19 1 0 -1.191472 -1.923432 -1.440297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336968 0.000000 3 C 2.500863 1.486613 0.000000 4 C 2.980926 2.488181 1.339921 0.000000 5 H 1.082615 2.131618 2.791676 2.753084 0.000000 6 C 2.478703 1.500107 2.499280 3.765266 3.484774 7 C 3.763812 2.494897 1.481760 2.471918 4.231941 8 H 2.752633 2.776465 2.136922 1.079258 2.150670 9 C 4.183500 2.872369 2.494450 3.678572 4.887885 10 C 3.675470 2.510241 2.886735 4.204907 4.587320 11 H 5.247182 3.948383 3.438481 4.486575 5.922089 12 H 4.471630 3.447372 3.955855 5.262400 5.442342 13 H 1.080631 2.135399 3.498409 4.061267 1.804794 14 H 4.060759 3.486324 2.132706 1.079869 3.781667 15 O 4.448078 3.628652 3.042381 3.436173 4.745320 16 S 4.102863 3.027102 2.705931 3.616836 4.693104 17 O 3.368137 2.419850 2.905794 4.061444 4.220483 18 H 4.659351 3.472791 2.188217 2.674000 4.960628 19 H 2.700867 2.221520 3.488520 4.670949 3.781465 6 7 8 9 10 6 C 0.000000 7 C 2.699616 0.000000 8 H 4.231972 3.474951 0.000000 9 C 2.395423 1.435851 4.588585 0.000000 10 C 1.453740 2.410000 4.907167 1.365681 0.000000 11 H 3.407758 2.185504 5.457757 1.089043 2.148695 12 H 2.202291 3.418494 5.935262 2.158460 1.082409 13 H 2.751485 4.628978 3.782259 4.827157 4.044535 14 H 4.629608 2.745772 1.800527 4.053933 4.851084 15 O 3.899061 2.894925 4.063272 3.945447 4.391042 16 S 2.809642 2.189379 4.373330 2.807284 3.106610 17 O 1.667507 2.771513 4.622715 2.844013 2.404116 18 H 3.789871 1.091561 3.752373 2.172471 3.383076 19 H 1.097215 3.792873 4.973517 3.379853 2.196586 11 12 13 14 15 11 H 0.000000 12 H 2.532969 0.000000 13 H 5.880938 4.644925 0.000000 14 H 4.667031 5.900417 5.141025 0.000000 15 O 4.650076 5.329259 5.183756 3.637904 0.000000 16 S 3.536626 3.966084 4.734489 4.004491 1.435385 17 O 3.747265 3.115699 3.704402 4.762362 2.702512 18 H 2.479738 4.311023 5.596913 2.494503 3.080539 19 H 4.310783 2.510814 2.522213 5.605553 4.646840 16 17 18 19 16 S 0.000000 17 O 1.550552 0.000000 18 H 2.726204 3.687519 0.000000 19 H 3.586012 2.144755 4.881231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039922 1.1261525 0.9485065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9127776544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344796663830E-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=9.64D-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=1.15D-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=5.33D-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 -0.001129384 -0.000974312 0.000568390 2 6 -0.000036421 0.001658413 -0.000608466 3 6 -0.000660956 0.000881823 0.000025420 4 6 -0.000615902 0.000149746 0.001144254 5 1 -0.000509939 -0.000302646 0.000341503 6 6 0.026966451 0.011723892 -0.014404532 7 6 0.015324692 0.003487404 -0.018722595 8 1 -0.000260210 -0.000056989 0.000289781 9 6 -0.000007231 -0.003953174 -0.001029362 10 6 0.003513936 0.000120662 0.003438694 11 1 -0.001529603 0.000607177 0.001031954 12 1 -0.001923197 0.000244894 0.000376627 13 1 0.000186818 -0.000001631 -0.000157180 14 1 0.000116840 0.000081830 -0.000052774 15 8 -0.003715126 0.000634405 -0.000778816 16 16 -0.007300053 -0.000608270 0.025554182 17 8 -0.029650312 -0.013885936 0.003931004 18 1 0.000509205 -0.000076903 -0.000694204 19 1 0.000720394 0.000269615 -0.000253881 ------------------------------------------------------------------- Cartesian Forces: Max 0.029650312 RMS 0.007878271 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 = 0.000010606 at pt 28 Maximum DWI gradient std dev = 0.004920640 at pt 25 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459058 0.444496 -1.158555 2 6 0 -1.466679 0.008640 -0.376897 3 6 0 -0.824881 0.807935 0.699455 4 6 0 -1.166231 2.072635 0.979325 5 1 0 -2.903385 1.426782 -1.059248 6 6 0 -0.811398 -1.327105 -0.596649 7 6 0 0.299057 0.118642 1.379856 8 1 0 -1.939059 2.614466 0.455609 9 6 0 0.164657 -1.304833 1.591496 10 6 0 -0.421529 -2.050175 0.617010 11 1 0 0.617186 -1.754297 2.473393 12 1 0 -0.485476 -3.129933 0.641236 13 1 0 -2.900362 -0.141819 -1.951772 14 1 0 -0.687058 2.659320 1.748974 15 8 0 1.823221 1.513776 -0.617851 16 16 0 1.555820 0.122181 -0.376572 17 8 0 0.630095 -0.863716 -1.172089 18 1 0 0.800027 0.695872 2.160280 19 1 0 -1.184557 -1.920767 -1.442926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336329 0.000000 3 C 2.500964 1.486375 0.000000 4 C 2.982075 2.487907 1.339520 0.000000 5 H 1.082670 2.130927 2.792165 2.755106 0.000000 6 C 2.483766 1.503961 2.497692 3.764019 3.489169 7 C 3.762568 2.493213 1.483681 2.474992 4.232741 8 H 2.754033 2.776065 2.136447 1.079408 2.152977 9 C 4.184114 2.874203 2.497741 3.681481 4.888869 10 C 3.677980 2.513745 2.887609 4.205166 4.588974 11 H 5.242996 3.946466 3.433867 4.478640 5.915508 12 H 4.462154 3.442383 3.952897 5.257799 5.431536 13 H 1.080605 2.135021 3.498379 4.062308 1.804749 14 H 4.061916 3.486150 2.132631 1.079892 3.783830 15 O 4.446756 3.625870 3.040716 3.435131 4.747969 16 S 4.103003 3.024631 2.701080 3.612796 4.696013 17 O 3.354768 2.406199 2.900698 4.059252 4.212433 18 H 4.658271 3.470953 2.187897 2.675127 4.961335 19 H 2.701793 2.222301 3.487833 4.670642 3.782547 6 7 8 9 10 6 C 0.000000 7 C 2.688842 0.000000 8 H 4.232594 3.477432 0.000000 9 C 2.396071 1.445384 4.590944 0.000000 10 C 1.465536 2.409347 4.907936 1.359696 0.000000 11 H 3.412990 2.192014 5.449030 1.088367 2.147704 12 H 2.211057 3.422615 5.928363 2.157929 1.081921 13 H 2.757722 4.626432 3.783741 4.827182 4.047848 14 H 4.626986 2.750221 1.800642 4.057675 4.850897 15 O 3.874568 2.874075 4.064307 3.946720 4.389252 16 S 2.784348 2.159746 4.372435 2.800891 3.101008 17 O 1.619804 2.754458 4.620357 2.837008 2.390496 18 H 3.780184 1.092349 3.753598 2.174863 3.378559 19 H 1.099030 3.785288 4.974138 3.377495 2.200521 11 12 13 14 15 11 H 0.000000 12 H 2.542644 0.000000 13 H 5.878376 4.635104 0.000000 14 H 4.658954 5.897726 5.142044 0.000000 15 O 4.657317 5.336611 5.180017 3.635332 0.000000 16 S 3.538997 3.972288 4.733763 3.998190 1.437447 17 O 3.752710 3.109403 3.686891 4.762277 2.717204 18 H 2.476852 4.312400 5.594960 2.497143 3.071466 19 H 4.314110 2.508890 2.523403 5.604724 4.639350 16 17 18 19 16 S 0.000000 17 O 1.569015 0.000000 18 H 2.708498 3.683187 0.000000 19 H 3.580561 2.117468 4.875292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055526 1.1304419 0.9505558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1568326476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.830936825383E-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=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.04D-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 -0.001317022 -0.001182965 0.000720128 2 6 0.000133898 0.001689685 -0.000714999 3 6 -0.000551984 0.000979664 -0.000266672 4 6 -0.000642185 0.000061061 0.001461568 5 1 -0.000598397 -0.000363778 0.000393159 6 6 0.026761853 0.011519854 -0.014098852 7 6 0.016596297 0.003336765 -0.020209775 8 1 -0.000332319 -0.000097564 0.000381750 9 6 0.000337386 -0.003235404 -0.000827744 10 6 0.003131531 0.000288384 0.002839439 11 1 -0.001695505 0.000732517 0.001112562 12 1 -0.002117706 0.000331544 0.000389584 13 1 0.000223408 -0.000011287 -0.000178353 14 1 0.000152798 0.000095956 -0.000069506 15 8 -0.004445242 0.000430612 -0.001054817 16 16 -0.007709880 -0.000899934 0.028887747 17 8 -0.029259857 -0.013910302 0.002330272 18 1 0.000676986 -0.000047430 -0.000875835 19 1 0.000655940 0.000282624 -0.000219657 ------------------------------------------------------------------- Cartesian Forces: Max 0.029259857 RMS 0.008128271 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004633224 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83038 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460243 0.443385 -1.157869 2 6 0 -1.466488 0.010064 -0.377553 3 6 0 -0.825229 0.808802 0.699072 4 6 0 -1.166779 2.072619 0.980715 5 1 0 -2.909856 1.422917 -1.055034 6 6 0 -0.789469 -1.317650 -0.608234 7 6 0 0.313481 0.121434 1.362308 8 1 0 -1.942794 2.613223 0.460021 9 6 0 0.164956 -1.307290 1.590663 10 6 0 -0.419030 -2.049672 0.619312 11 1 0 0.599910 -1.746755 2.485433 12 1 0 -0.507456 -3.127148 0.645323 13 1 0 -2.897987 -0.142046 -1.953680 14 1 0 -0.685312 2.660314 1.748198 15 8 0 1.820141 1.513943 -0.618621 16 16 0 1.553338 0.121819 -0.366935 17 8 0 0.612171 -0.872290 -1.171244 18 1 0 0.807740 0.695664 2.150584 19 1 0 -1.178533 -1.918062 -1.445131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335743 0.000000 3 C 2.501006 1.486040 0.000000 4 C 2.983454 2.487740 1.339109 0.000000 5 H 1.082687 2.130363 2.792794 2.757663 0.000000 6 C 2.488941 1.508110 2.496423 3.763117 3.493763 7 C 3.761448 2.491547 1.486276 2.478690 4.234064 8 H 2.755635 2.775758 2.135892 1.079617 2.155790 9 C 4.184610 2.875918 2.500649 3.683658 4.889603 10 C 3.679708 2.516629 2.888292 4.205119 4.589828 11 H 5.237834 3.943743 3.428262 4.469115 5.907639 12 H 4.451245 3.436294 3.949123 5.252121 5.419025 13 H 1.080585 2.134597 3.498218 4.063557 1.804665 14 H 4.063297 3.486097 2.132684 1.079919 3.786536 15 O 4.445062 3.622389 3.038342 3.433902 4.750959 16 S 4.103390 3.021912 2.695533 3.608437 4.699621 17 O 3.342290 2.393599 2.896596 4.058088 4.205491 18 H 4.657168 3.468953 2.187755 2.676438 4.962399 19 H 2.702171 2.222681 3.486863 4.670161 3.783093 6 7 8 9 10 6 C 0.000000 7 C 2.677779 0.000000 8 H 4.233568 3.480504 0.000000 9 C 2.397120 1.454461 4.592536 0.000000 10 C 1.476465 2.408801 4.908139 1.354879 0.000000 11 H 3.418375 2.198542 5.438479 1.087625 2.147652 12 H 2.219283 3.426557 5.920000 2.158169 1.081411 13 H 2.763715 4.623714 3.785480 4.827192 4.050253 14 H 4.624697 2.755432 1.800799 4.060745 4.850697 15 O 3.850727 2.851874 4.065903 3.947142 4.386995 16 S 2.760261 2.127799 4.371944 2.793233 3.094882 17 O 1.574776 2.737808 4.619272 2.831494 2.378170 18 H 3.770356 1.093348 3.755059 2.176811 3.374408 19 H 1.101027 3.777217 4.974560 3.375508 2.203654 11 12 13 14 15 11 H 0.000000 12 H 2.552989 0.000000 13 H 5.875041 4.623882 0.000000 14 H 4.649470 5.894292 5.143253 0.000000 15 O 4.664362 5.343687 5.175464 3.632258 0.000000 16 S 3.540707 3.978358 4.733042 3.991153 1.439632 17 O 3.759805 3.104491 3.669696 4.762971 2.731061 18 H 2.474011 4.313867 5.592777 2.500193 3.059907 19 H 4.317585 2.506438 2.523762 5.603761 4.631828 16 17 18 19 16 S 0.000000 17 O 1.587754 0.000000 18 H 2.687586 3.678487 0.000000 19 H 3.575856 2.091715 4.868882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073906 1.1346502 0.9525957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4045209943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130740367709E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-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=4.23D-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=4.36D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471286 -0.001389501 0.000864693 2 6 0.000361380 0.001608845 -0.000809290 3 6 -0.000214361 0.001032147 -0.000651429 4 6 -0.000628995 -0.000100022 0.001789775 5 1 -0.000662746 -0.000416007 0.000430913 6 6 0.023475186 0.010054324 -0.012384850 7 6 0.016826925 0.002932164 -0.020459446 8 1 -0.000404540 -0.000147606 0.000485881 9 6 0.000640409 -0.002094575 -0.000738089 10 6 0.002419382 0.000589561 0.002058464 11 1 -0.001749873 0.000838735 0.001086983 12 1 -0.002160686 0.000423222 0.000388398 13 1 0.000245613 -0.000026420 -0.000186570 14 1 0.000188777 0.000100118 -0.000082382 15 8 -0.005138332 0.000007834 -0.001349290 16 16 -0.007577536 -0.001320574 0.030782722 17 8 -0.025502113 -0.012350450 -0.000024967 18 1 0.000834102 -0.000003312 -0.001031350 19 1 0.000518693 0.000261515 -0.000170167 ------------------------------------------------------------------- Cartesian Forces: Max 0.030782722 RMS 0.007719110 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= -0.0008722227 Current lowest Hessian eigenvalue = 0.0001211964 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005029195 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461690 0.441968 -1.156980 2 6 0 -1.466061 0.011515 -0.378357 3 6 0 -0.825191 0.809797 0.698246 4 6 0 -1.167354 2.072408 0.982568 5 1 0 -2.917565 1.418151 -1.050065 6 6 0 -0.769525 -1.309066 -0.618915 7 6 0 0.329194 0.124072 1.343205 8 1 0 -1.947756 2.611267 0.466110 9 6 0 0.165542 -1.308766 1.589759 10 6 0 -0.417084 -2.048778 0.621075 11 1 0 0.580908 -1.737435 2.498023 12 1 0 -0.531424 -3.123238 0.649842 13 1 0 -2.895235 -0.142507 -1.955784 14 1 0 -0.682970 2.661400 1.747254 15 8 0 1.816248 1.513767 -0.619689 16 16 0 1.550753 0.121244 -0.355852 17 8 0 0.595998 -0.880190 -1.172163 18 1 0 0.817852 0.695963 2.138354 19 1 0 -1.173743 -1.915496 -1.446927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 C 2.501058 1.485612 0.000000 4 C 2.985181 2.487695 1.338694 0.000000 5 H 1.082675 2.129949 2.793692 2.760959 0.000000 6 C 2.493804 1.512271 2.495515 3.762630 3.498239 7 C 3.760454 2.489856 1.489562 2.483089 4.236016 8 H 2.757609 2.775584 2.135259 1.079873 2.159362 9 C 4.184733 2.877281 2.502930 3.684784 4.889815 10 C 3.680449 2.518734 2.888591 4.204492 4.589630 11 H 5.231276 3.939857 3.421214 4.457345 5.897963 12 H 4.438607 3.428909 3.944288 5.244984 5.404403 13 H 1.080583 2.134136 3.497976 4.065136 1.804571 14 H 4.065009 3.486165 2.132857 1.079946 3.789997 15 O 4.442768 3.617810 3.034753 3.432373 4.754298 16 S 4.104189 3.018892 2.688929 3.603681 4.704228 17 O 3.331334 2.382719 2.893832 4.058339 4.200286 18 H 4.656085 3.466779 2.187798 2.677963 4.963961 19 H 2.701946 2.222760 3.485754 4.669676 3.783070 6 7 8 9 10 6 C 0.000000 7 C 2.666643 0.000000 8 H 4.234916 3.484241 0.000000 9 C 2.398456 1.463077 4.592959 0.000000 10 C 1.486258 2.408252 4.907442 1.351081 0.000000 11 H 3.423810 2.205033 5.425313 1.086845 2.148455 12 H 2.226580 3.430224 5.909679 2.159054 1.080910 13 H 2.768884 4.620750 3.787684 4.826944 4.051580 14 H 4.622862 2.761479 1.800979 4.062881 4.850232 15 O 3.828134 2.827638 4.068315 3.946287 4.383947 16 S 2.738371 2.092608 4.372116 2.783727 3.088002 17 O 1.534494 2.721544 4.620053 2.827929 2.368044 18 H 3.760643 1.094581 3.756777 2.178394 3.370579 19 H 1.103066 3.768753 4.974976 3.373910 2.206112 11 12 13 14 15 11 H 0.000000 12 H 2.563885 0.000000 13 H 5.870585 4.611036 0.000000 14 H 4.637973 5.889764 5.144754 0.000000 15 O 4.670815 5.350242 5.169764 3.628439 0.000000 16 S 3.541171 3.984161 4.732457 3.983085 1.441950 17 O 3.769001 3.101943 3.653347 4.764621 2.743222 18 H 2.471220 4.315380 5.590349 2.503671 3.045061 19 H 4.321243 2.503529 2.523085 5.602824 4.624307 16 17 18 19 16 S 0.000000 17 O 1.606484 0.000000 18 H 2.662425 3.673282 0.000000 19 H 3.572343 2.068656 4.862140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096639 1.1387523 0.9546418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6542766400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173754592213E-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=5.21D-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=3.28D-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 -0.001596855 -0.001566794 0.000989747 2 6 0.000568544 0.001435810 -0.000871207 3 6 0.000335355 0.001044432 -0.001092655 4 6 -0.000580054 -0.000333686 0.002112282 5 1 -0.000688602 -0.000449446 0.000444147 6 6 0.017756758 0.007630149 -0.009701320 7 6 0.015976008 0.002420811 -0.019443660 8 1 -0.000467396 -0.000202858 0.000595416 9 6 0.000833764 -0.000736605 -0.000828796 10 6 0.001475245 0.000983182 0.001321443 11 1 -0.001676241 0.000912794 0.000951208 12 1 -0.002041624 0.000503604 0.000387772 13 1 0.000242730 -0.000047346 -0.000174919 14 1 0.000220794 0.000090249 -0.000087278 15 8 -0.005776027 -0.000574029 -0.001646016 16 16 -0.006729722 -0.001845815 0.031055666 17 8 -0.019124089 -0.009518581 -0.002777001 18 1 0.000943127 0.000049507 -0.001120791 19 1 0.000328282 0.000204622 -0.000114037 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055666 RMS 0.006827071 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 = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887018 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44002 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463542 0.440118 -1.155798 2 6 0 -1.465361 0.012991 -0.379363 3 6 0 -0.824448 0.810979 0.696748 4 6 0 -1.167962 2.071855 0.985125 5 1 0 -2.926762 1.412271 -1.044208 6 6 0 -0.753001 -1.301889 -0.628326 7 6 0 0.346305 0.126638 1.322374 8 1 0 -1.954435 2.608249 0.474743 9 6 0 0.166385 -1.308923 1.588495 10 6 0 -0.415944 -2.047246 0.622381 11 1 0 0.560331 -1.725820 2.510735 12 1 0 -0.557293 -3.117923 0.655269 13 1 0 -2.892242 -0.143387 -1.957958 14 1 0 -0.679793 2.662463 1.746184 15 8 0 1.811113 1.513037 -0.621209 16 16 0 1.548217 0.120310 -0.342941 17 8 0 0.582776 -0.886841 -1.175533 18 1 0 0.830748 0.696994 2.123242 19 1 0 -1.170727 -1.913381 -1.448303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334786 0.000000 3 C 2.501219 1.485116 0.000000 4 C 2.987414 2.487809 1.338272 0.000000 5 H 1.082638 2.129717 2.795032 2.765252 0.000000 6 C 2.497752 1.516031 2.495023 3.762654 3.502122 7 C 3.759634 2.488163 1.493450 2.488094 4.238694 8 H 2.760189 2.775618 2.134558 1.080161 2.164023 9 C 4.184113 2.877936 2.504186 3.684318 4.889129 10 C 3.679885 2.519790 2.888227 4.202869 4.588025 11 H 5.222888 3.934407 3.412259 4.442614 5.886004 12 H 4.424184 3.420186 3.938193 5.235983 5.387509 13 H 1.080612 2.133637 3.497721 4.067207 1.804494 14 H 4.067195 3.486369 2.133128 1.079971 3.794487 15 O 4.439551 3.611635 3.029205 3.430376 4.757787 16 S 4.105755 3.015708 2.680954 3.598599 4.710241 17 O 3.322839 2.374542 2.892803 4.060469 4.197620 18 H 4.655151 3.464535 2.188047 2.679626 4.966209 19 H 2.701090 2.222691 3.484723 4.669442 3.782448 6 7 8 9 10 6 C 0.000000 7 C 2.656011 0.000000 8 H 4.236671 3.488593 0.000000 9 C 2.399920 1.471063 4.591575 0.000000 10 C 1.494467 2.407651 4.905342 1.348186 0.000000 11 H 3.429033 2.211246 5.408647 1.086059 2.149956 12 H 2.232465 3.433467 5.896918 2.160348 1.080468 13 H 2.772436 4.617540 3.790648 4.826075 4.051528 14 H 4.621660 2.768195 1.801170 4.063594 4.849114 15 O 3.807695 2.800943 4.071850 3.943524 4.379716 16 S 2.720238 2.053754 4.373445 2.771752 3.080271 17 O 1.501998 2.706030 4.623473 2.826904 2.361456 18 H 3.751655 1.096075 3.758682 2.179687 3.367146 19 H 1.104889 3.760281 4.975685 3.372741 2.208019 11 12 13 14 15 11 H 0.000000 12 H 2.574838 0.000000 13 H 5.864603 4.596608 0.000000 14 H 4.623794 5.883704 5.146687 0.000000 15 O 4.675866 5.355795 5.162576 3.623582 0.000000 16 S 3.539432 3.989455 4.732387 3.973791 1.444381 17 O 3.780604 3.103115 3.638772 4.767396 2.752363 18 H 2.468461 4.316850 5.587762 2.507384 3.026393 19 H 4.325012 2.500447 2.521159 5.602153 4.616903 16 17 18 19 16 S 0.000000 17 O 1.624697 0.000000 18 H 2.632372 3.667688 0.000000 19 H 3.570767 2.050112 4.855501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125362 1.1426243 0.9566913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8990367795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209998312970E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=8.83D-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=8.37D-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 -0.001697953 -0.001677521 0.001086012 2 6 0.000685576 0.001186348 -0.000898227 3 6 0.001000700 0.001029189 -0.001543304 4 6 -0.000502473 -0.000618954 0.002402527 5 1 -0.000662297 -0.000452420 0.000422390 6 6 0.011232025 0.004893038 -0.006805408 7 6 0.014022210 0.001957202 -0.017112071 8 1 -0.000505988 -0.000255884 0.000696541 9 6 0.000874680 0.000608827 -0.001077967 10 6 0.000420203 0.001402779 0.000767319 11 1 -0.001465806 0.000933666 0.000719905 12 1 -0.001770586 0.000552108 0.000394436 13 1 0.000203676 -0.000073805 -0.000136370 14 1 0.000241949 0.000063464 -0.000078720 15 8 -0.006308740 -0.001210615 -0.001932584 16 16 -0.005007100 -0.002463762 0.029458844 17 8 -0.011852338 -0.006103775 -0.005202957 18 1 0.000957352 0.000103054 -0.001096249 19 1 0.000134908 0.000127061 -0.000064118 ------------------------------------------------------------------- Cartesian Forces: Max 0.029458844 RMS 0.005735341 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 = 0.000006614 at pt 33 Maximum DWI gradient std dev = 0.006678044 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74432 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465967 0.437726 -1.154220 2 6 0 -1.464395 0.014436 -0.380641 3 6 0 -0.822634 0.812409 0.694292 4 6 0 -1.168596 2.070765 0.988666 5 1 0 -2.937325 1.405292 -1.037588 6 6 0 -0.741032 -1.296576 -0.636257 7 6 0 0.364142 0.129289 1.300637 8 1 0 -1.963193 2.603836 0.486824 9 6 0 0.167387 -1.307353 1.586558 10 6 0 -0.415997 -2.044786 0.623317 11 1 0 0.539368 -1.711816 2.522475 12 1 0 -0.584042 -3.111062 0.662086 13 1 0 -2.889526 -0.144970 -1.959782 14 1 0 -0.675620 2.663217 1.745213 15 8 0 1.804268 1.511497 -0.623399 16 16 0 1.546200 0.118796 -0.328261 17 8 0 0.573563 -0.891576 -1.181735 18 1 0 0.845873 0.699017 2.105961 19 1 0 -1.169744 -1.912027 -1.449357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334446 0.000000 3 C 2.501585 1.484621 0.000000 4 C 2.990309 2.488169 1.337836 0.000000 5 H 1.082573 2.129691 2.796934 2.770733 0.000000 6 C 2.500298 1.518995 2.494962 3.763266 3.504976 7 C 3.759119 2.486652 1.497580 2.493180 4.242072 8 H 2.763664 2.776020 2.133806 1.080460 2.170086 9 C 4.182310 2.877449 2.503931 3.681577 4.887108 10 C 3.677619 2.519418 2.886859 4.199720 4.584620 11 H 5.212548 3.927225 3.401325 4.424661 5.871780 12 H 4.408459 3.410431 3.930851 5.224910 5.368826 13 H 1.080679 2.133095 3.497531 4.069941 1.804449 14 H 4.069995 3.486755 2.133433 1.079995 3.800220 15 O 4.435049 3.603371 3.020868 3.427748 4.760834 16 S 4.108700 3.012859 2.671720 3.593689 4.718074 17 O 3.317612 2.369786 2.893511 4.064631 4.197942 18 H 4.654604 3.462539 2.188511 2.681069 4.969237 19 H 2.699748 2.222663 3.484002 4.669752 3.781336 6 7 8 9 10 6 C 0.000000 7 C 2.646896 0.000000 8 H 4.238892 3.493160 0.000000 9 C 2.401301 1.477972 4.587612 0.000000 10 C 1.500664 2.407069 4.901238 1.346097 0.000000 11 H 3.433575 2.216587 5.388092 1.085311 2.151835 12 H 2.236671 3.436084 5.881567 2.161634 1.080133 13 H 2.773796 4.614316 3.794721 4.824145 4.049697 14 H 4.621216 2.774806 1.801364 4.062174 4.846787 15 O 3.789986 2.772432 4.076710 3.938173 4.373902 16 S 2.707319 2.012630 4.376715 2.757093 3.071938 17 O 1.479775 2.692247 4.630025 2.828657 2.359520 18 H 3.744384 1.097816 3.760425 2.180743 3.364372 19 H 1.106212 3.752632 4.977085 3.371992 2.209465 11 12 13 14 15 11 H 0.000000 12 H 2.584760 0.000000 13 H 5.856872 4.581174 0.000000 14 H 4.606652 5.875700 5.149202 0.000000 15 O 4.678273 5.359528 5.153785 3.617545 0.000000 16 S 3.534338 3.993833 4.733614 3.963566 1.446831 17 O 3.794092 3.108994 3.627088 4.771167 2.757015 18 H 2.465673 4.318116 5.585319 2.510610 3.004671 19 H 4.328579 2.497784 2.518069 5.601990 4.609498 16 17 18 19 16 S 0.000000 17 O 1.641734 0.000000 18 H 2.598566 3.662387 0.000000 19 H 3.571758 2.037662 4.849799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160919 1.1460203 0.9587381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1288945529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239192264655E-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=2.64D-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 -0.001769152 -0.001696445 0.001150953 2 6 0.000697314 0.000896724 -0.000920087 3 6 0.001566336 0.001001288 -0.001919823 4 6 -0.000419749 -0.000891234 0.002614505 5 1 -0.000582925 -0.000418363 0.000367022 6 6 0.006047998 0.002693824 -0.004553461 7 6 0.011121177 0.001662483 -0.013575455 8 1 -0.000500790 -0.000292977 0.000764916 9 6 0.000744959 0.001669987 -0.001345449 10 6 -0.000541298 0.001778506 0.000412250 11 1 -0.001143955 0.000874498 0.000448133 12 1 -0.001403973 0.000552097 0.000393453 13 1 0.000124778 -0.000103713 -0.000070516 14 1 0.000241613 0.000020663 -0.000050525 15 8 -0.006639595 -0.001771709 -0.002208700 16 16 -0.002457228 -0.003146898 0.025878768 17 8 -0.005935859 -0.003035308 -0.006418653 18 1 0.000839824 0.000147350 -0.000927370 19 1 0.000010525 0.000059225 -0.000039960 ------------------------------------------------------------------- Cartesian Forces: Max 0.025878768 RMS 0.004663905 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006756994 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04842 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469169 0.434708 -1.152116 2 6 0 -1.463178 0.015791 -0.382341 3 6 0 -0.819582 0.814156 0.690636 4 6 0 -1.169281 2.068977 0.993473 5 1 0 -2.948801 1.397474 -1.030481 6 6 0 -0.733052 -1.292895 -0.643161 7 6 0 0.381240 0.132313 1.279929 8 1 0 -1.973973 2.597963 0.502933 9 6 0 0.168317 -1.303837 1.583803 10 6 0 -0.417539 -2.041084 0.623928 11 1 0 0.519891 -1.696143 2.531941 12 1 0 -0.610255 -3.102653 0.670360 13 1 0 -2.888064 -0.147626 -1.960499 14 1 0 -0.670572 2.663174 1.744912 15 8 0 1.795273 1.508894 -0.626585 16 16 0 1.545509 0.116394 -0.312474 17 8 0 0.568217 -0.894066 -1.190299 18 1 0 0.861255 0.702247 2.088694 19 1 0 -1.170009 -1.911396 -1.450574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334190 0.000000 3 C 2.502170 1.484211 0.000000 4 C 2.994009 2.488937 1.337376 0.000000 5 H 1.082478 2.129838 2.799300 2.777409 0.000000 6 C 2.501550 1.521109 2.495229 3.764445 3.506800 7 C 3.759138 2.485678 1.501382 2.497366 4.245916 8 H 2.768407 2.777090 2.133030 1.080733 2.177803 9 C 4.179010 2.875572 2.501916 3.676075 4.883440 10 C 3.673291 2.517275 2.884178 4.194554 4.579087 11 H 5.200700 3.918714 3.389129 4.404125 5.856035 12 H 4.392027 3.400052 3.922451 5.211781 5.349094 13 H 1.080773 2.132508 3.497451 4.073511 1.804427 14 H 4.073547 3.487415 2.133675 1.080020 3.807248 15 O 4.428942 3.592564 3.009186 3.424451 4.762540 16 S 4.113874 3.011179 2.662096 3.590008 4.728163 17 O 3.315542 2.367954 2.895156 4.070305 4.200728 18 H 4.654691 3.461245 2.189132 2.681517 4.972838 19 H 2.698351 2.222863 3.483706 4.670838 3.780105 6 7 8 9 10 6 C 0.000000 7 C 2.640292 0.000000 8 H 4.241720 3.497167 0.000000 9 C 2.402490 1.483308 4.580581 0.000000 10 C 1.504942 2.406666 4.894679 1.344664 0.000000 11 H 3.437114 2.220363 5.364287 1.084654 2.153665 12 H 2.239563 3.437971 5.863854 2.162474 1.079918 13 H 2.773283 4.611626 3.800305 4.820827 4.045732 14 H 4.621394 2.779888 1.801560 4.057939 4.842590 15 O 3.773953 2.743950 4.082781 3.929918 4.366082 16 S 2.699498 1.972695 4.382901 2.740361 3.063515 17 O 1.466876 2.681500 4.639400 2.832574 2.361946 18 H 3.739711 1.099699 3.761235 2.181616 3.362547 19 H 1.106973 3.746834 4.979644 3.371600 2.210563 11 12 13 14 15 11 H 0.000000 12 H 2.592486 0.000000 13 H 5.847571 4.565306 0.000000 14 H 4.586967 5.865412 5.152470 0.000000 15 O 4.677088 5.360504 5.143640 3.610645 0.000000 16 S 3.525320 3.996942 4.737327 3.953472 1.449174 17 O 3.807983 3.119088 3.618876 4.775356 2.756385 18 H 2.462778 4.319060 5.583515 2.511954 2.982584 19 H 4.331572 2.496153 2.514482 5.602433 4.601113 16 17 18 19 16 S 0.000000 17 O 1.657319 0.000000 18 H 2.564573 3.658672 0.000000 19 H 3.575086 2.030796 4.845985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202709 1.1486651 0.9608226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3408959847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000498 0.000110 0.000225 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.261999927903E-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=5.28D-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=4.80D-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 -0.001799085 -0.001631428 0.001186909 2 6 0.000657653 0.000653049 -0.000975994 3 6 0.001782822 0.000967200 -0.002098824 4 6 -0.000379335 -0.001054617 0.002691094 5 1 -0.000472827 -0.000355807 0.000298161 6 6 0.003165418 0.001472961 -0.003238332 7 6 0.007740937 0.001531500 -0.009333693 8 1 -0.000438139 -0.000296465 0.000771376 9 6 0.000454995 0.002222841 -0.001413038 10 6 -0.001173362 0.002046268 0.000158881 11 1 -0.000787637 0.000724326 0.000214804 12 1 -0.001029322 0.000509819 0.000352206 13 1 0.000019584 -0.000132318 0.000010023 14 1 0.000208896 -0.000031530 0.000001141 15 8 -0.006642218 -0.002174776 -0.002490716 16 16 0.000482980 -0.003774201 0.020689201 17 8 -0.002384966 -0.000874602 -0.006124144 18 1 0.000605295 0.000172990 -0.000646497 19 1 -0.000011688 0.000024790 -0.000052558 ------------------------------------------------------------------- Cartesian Forces: Max 0.020689201 RMS 0.003644972 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 = 0.000002935 at pt 28 Maximum DWI gradient std dev = 0.007038278 at pt 36 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35257 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473473 0.430933 -1.149281 2 6 0 -1.461627 0.017174 -0.384768 3 6 0 -0.815522 0.816322 0.685718 4 6 0 -1.170191 2.066448 0.999866 5 1 0 -2.960955 1.389003 -1.022878 6 6 0 -0.727154 -1.289892 -0.649971 7 6 0 0.395973 0.136056 1.262545 8 1 0 -1.986220 2.591061 0.523113 9 6 0 0.168746 -1.298499 1.580475 10 6 0 -0.420584 -2.035776 0.624089 11 1 0 0.503131 -1.680291 2.538485 12 1 0 -0.635123 -3.092612 0.679310 13 1 0 -2.889142 -0.151828 -1.959150 14 1 0 -0.665281 2.661649 1.746393 15 8 0 1.783696 1.504907 -0.631370 16 16 0 1.547127 0.112722 -0.296520 17 8 0 0.565815 -0.894340 -1.200138 18 1 0 0.874169 0.706838 2.074248 19 1 0 -1.169791 -1.910922 -1.452863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333982 0.000000 3 C 2.502907 1.483924 0.000000 4 C 2.998713 2.490315 1.336897 0.000000 5 H 1.082365 2.130043 2.801811 2.785186 0.000000 6 C 2.502035 1.522565 2.495599 3.766067 3.507906 7 C 3.759996 2.485649 1.504397 2.499656 4.249941 8 H 2.774971 2.779270 2.132293 1.080933 2.187496 9 C 4.174185 2.872506 2.498367 3.667795 4.878026 10 C 3.666586 2.513199 2.879972 4.187047 4.571116 11 H 5.188165 3.909869 3.377079 4.382397 5.839843 12 H 4.374774 3.389120 3.913099 5.196629 5.328397 13 H 1.080870 2.131909 3.497505 4.078151 1.804418 14 H 4.078060 3.488447 2.133737 1.080047 3.815575 15 O 4.420988 3.578587 2.994128 3.420776 4.762186 16 S 4.122339 3.011564 2.653668 3.589078 4.741233 17 O 3.316053 2.367743 2.896706 4.076763 4.205137 18 H 4.655531 3.460974 2.189762 2.679971 4.976516 19 H 2.697413 2.223409 3.483804 4.672830 3.779240 6 7 8 9 10 6 C 0.000000 7 C 2.636752 0.000000 8 H 4.245371 3.499807 0.000000 9 C 2.403664 1.486828 4.570620 0.000000 10 C 1.507832 2.406501 4.885595 1.343712 0.000000 11 H 3.439806 2.222301 5.338824 1.084142 2.155118 12 H 2.241708 3.439131 5.844142 2.162671 1.079805 13 H 2.771882 4.610225 3.807931 4.816064 4.039327 14 H 4.621803 2.781903 1.801743 4.050419 4.835829 15 O 3.757075 2.717801 4.089600 3.919107 4.355624 16 S 2.695294 1.938139 4.393006 2.722974 3.055397 17 O 1.459765 2.674952 4.650860 2.837748 2.367205 18 H 3.737986 1.101510 3.760072 2.182386 3.361737 19 H 1.107357 3.743685 4.983863 3.371629 2.211477 11 12 13 14 15 11 H 0.000000 12 H 2.597462 0.000000 13 H 5.837160 4.548657 0.000000 14 H 4.565636 5.852443 5.156768 0.000000 15 O 4.672613 5.357774 5.132561 3.604067 0.000000 16 S 3.513129 3.998578 4.744977 3.945285 1.451299 17 O 3.820857 3.131609 3.614436 4.779403 2.750112 18 H 2.459993 4.319680 5.582841 2.509717 2.963869 19 H 4.333904 2.495681 2.511355 5.603407 4.589751 16 17 18 19 16 S 0.000000 17 O 1.671428 0.000000 18 H 2.535032 3.657930 0.000000 19 H 3.579651 2.027224 4.844682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3249120 1.1502593 0.9630017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5366388783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000523 0.000097 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279150759053E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=4.23D-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 -0.001782733 -0.001497128 0.001192707 2 6 0.000614750 0.000555518 -0.001056829 3 6 0.001559553 0.000923570 -0.001962589 4 6 -0.000429119 -0.001043959 0.002586326 5 1 -0.000365695 -0.000285093 0.000238841 6 6 0.001939308 0.001050004 -0.002501954 7 6 0.004553080 0.001416366 -0.005251083 8 1 -0.000324110 -0.000255875 0.000694411 9 6 0.000035142 0.002207037 -0.001148456 10 6 -0.001359950 0.002134336 -0.000091806 11 1 -0.000489402 0.000509468 0.000069414 12 1 -0.000701850 0.000442278 0.000254250 13 1 -0.000082703 -0.000152205 0.000084280 14 1 0.000138936 -0.000081406 0.000073417 15 8 -0.006192523 -0.002414448 -0.002781663 16 16 0.003028913 -0.004100033 0.014815321 17 8 -0.000506650 0.000392819 -0.004779775 18 1 0.000332484 0.000172212 -0.000348469 19 1 0.000032567 0.000026539 -0.000086343 ------------------------------------------------------------------- Cartesian Forces: Max 0.014815321 RMS 0.002717567 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 = 0.000001968 at pt 33 Maximum DWI gradient std dev = 0.008019772 at pt 36 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65640 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479272 0.426341 -1.145468 2 6 0 -1.459591 0.019030 -0.388251 3 6 0 -0.811175 0.818998 0.680001 4 6 0 -1.171756 2.063384 1.007999 5 1 0 -2.974015 1.379928 -1.014402 6 6 0 -0.721677 -1.286388 -0.657251 7 6 0 0.406877 0.140520 1.250515 8 1 0 -1.998581 2.584321 0.545900 9 6 0 0.167919 -1.291980 1.577356 10 6 0 -0.424715 -2.028718 0.623418 11 1 0 0.488970 -1.666476 2.542395 12 1 0 -0.657632 -3.081134 0.686912 13 1 0 -2.893928 -0.157954 -1.954853 14 1 0 -0.661383 2.657935 1.751368 15 8 0 1.769617 1.499173 -0.638640 16 16 0 1.551771 0.107585 -0.281648 17 8 0 0.566078 -0.892584 -1.209748 18 1 0 0.882284 0.712548 2.064914 19 1 0 -1.167336 -1.909532 -1.457131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333802 0.000000 3 C 2.503810 1.483764 0.000000 4 C 3.004484 2.492338 1.336449 0.000000 5 H 1.082255 2.130162 2.804197 2.793807 0.000000 6 C 2.502187 1.523481 2.495778 3.767838 3.508536 7 C 3.761952 2.486769 1.506476 2.499660 4.253988 8 H 2.783642 2.782780 2.131732 1.080995 2.199222 9 C 4.168215 2.868998 2.494012 3.657507 4.871145 10 C 3.657523 2.507532 2.874376 4.177471 4.560730 11 H 5.175971 3.902116 3.366967 4.361678 5.824401 12 H 4.356417 3.377888 3.903159 5.180104 5.306710 13 H 1.080946 2.131404 3.497820 4.083957 1.804423 14 H 4.083673 3.489832 2.133530 1.080078 3.825056 15 O 4.411451 3.561082 2.976901 3.417810 4.759986 16 S 4.134864 3.014550 2.648470 3.592483 4.757996 17 O 3.319315 2.368382 2.897843 4.083652 4.211262 18 H 4.657094 3.461700 2.190232 2.675987 4.979822 19 H 2.697149 2.224245 3.484116 4.675569 3.778974 6 7 8 9 10 6 C 0.000000 7 C 2.636148 0.000000 8 H 4.249758 3.500696 0.000000 9 C 2.405178 1.488617 4.558873 0.000000 10 C 1.509753 2.406323 4.874750 1.343129 0.000000 11 H 3.442074 2.222820 5.314431 1.083800 2.156041 12 H 2.243209 3.439459 5.823693 2.162290 1.079750 13 H 2.770524 4.610725 3.817784 4.810137 4.030415 14 H 4.621987 2.780181 1.801852 4.039783 4.826281 15 O 3.737144 2.696647 4.096339 3.907250 4.342107 16 S 2.693104 1.912954 4.407273 2.707347 3.047857 17 O 1.455557 2.673115 4.663544 2.843589 2.373388 18 H 3.738800 1.102938 3.756370 2.183154 3.361650 19 H 1.107577 3.743289 4.989771 3.372297 2.212323 11 12 13 14 15 11 H 0.000000 12 H 2.599764 0.000000 13 H 5.826223 4.530443 0.000000 14 H 4.544179 5.836950 5.162321 0.000000 15 O 4.666945 5.350498 5.121243 3.600642 0.000000 16 S 3.500295 3.998437 4.757558 3.941508 1.453071 17 O 3.831897 3.143968 3.614761 4.783414 2.737731 18 H 2.458137 4.319983 5.583553 2.503147 2.952176 19 H 4.335739 2.495870 2.509357 5.604659 4.573280 16 17 18 19 16 S 0.000000 17 O 1.683241 0.000000 18 H 2.514070 3.660580 0.000000 19 H 3.583862 2.024872 4.845724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297127 1.1504146 0.9651939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7070536485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000563 0.000071 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291694647485E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=6.17D-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= 56 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 -0.001702152 -0.001296665 0.001174774 2 6 0.000559070 0.000628896 -0.001084873 3 6 0.001064115 0.000865655 -0.001507799 4 6 -0.000559926 -0.000881280 0.002303184 5 1 -0.000287932 -0.000226049 0.000200535 6 6 0.001457811 0.001040784 -0.001959169 7 6 0.002228913 0.001173195 -0.002303413 8 1 -0.000201102 -0.000181235 0.000539274 9 6 -0.000433144 0.001770818 -0.000667324 10 6 -0.001176986 0.001973738 -0.000343078 11 1 -0.000309685 0.000296562 0.000016620 12 1 -0.000441791 0.000349258 0.000124564 13 1 -0.000145844 -0.000154245 0.000132360 14 1 0.000044543 -0.000112336 0.000148658 15 8 -0.005244207 -0.002495143 -0.003022168 16 16 0.004315410 -0.003856437 0.009590835 17 8 0.000625870 0.000912204 -0.003093451 18 1 0.000124358 0.000140128 -0.000136373 19 1 0.000082680 0.000052153 -0.000113154 ------------------------------------------------------------------- Cartesian Forces: Max 0.009590835 RMS 0.001993946 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.008718114 at pt 36 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95975 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486615 0.421207 -1.140502 2 6 0 -1.457016 0.021974 -0.392690 3 6 0 -0.807447 0.822174 0.674632 4 6 0 -1.174510 2.060264 1.017484 5 1 0 -2.988509 1.370258 -1.004489 6 6 0 -0.715792 -1.281506 -0.664856 7 6 0 0.413585 0.145065 1.244028 8 1 0 -2.009444 2.579091 0.567943 9 6 0 0.165013 -1.285442 1.575294 10 6 0 -0.429120 -2.020585 0.621494 11 1 0 0.475558 -1.656353 2.544928 12 1 0 -0.676227 -3.069371 0.690658 13 1 0 -2.902238 -0.165696 -1.947565 14 1 0 -0.661201 2.652065 1.761075 15 8 0 1.754473 1.491659 -0.649042 16 16 0 1.558909 0.101529 -0.268953 17 8 0 0.569425 -0.889608 -1.217454 18 1 0 0.885538 0.718262 2.060769 19 1 0 -1.162032 -1.906009 -1.463594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333673 0.000000 3 C 2.505013 1.483724 0.000000 4 C 3.010818 2.494599 1.336094 0.000000 5 H 1.082171 2.130173 2.806577 2.802691 0.000000 6 C 2.502255 1.523990 2.495616 3.769365 3.508909 7 C 3.764757 2.488603 1.507849 2.498270 4.258071 8 H 2.793374 2.786905 2.131416 1.080918 2.211875 9 C 4.161650 2.865882 2.489763 3.646810 4.863407 10 C 3.646952 2.501437 2.868316 4.167222 4.548858 11 H 5.164602 3.896309 3.359644 4.343852 5.810206 12 H 4.337602 3.367446 3.893790 5.164131 5.284929 13 H 1.080995 2.131085 3.498564 4.090410 1.804436 14 H 4.089989 3.491332 2.133130 1.080112 3.835067 15 O 4.401616 3.541094 2.960364 3.417537 4.757832 16 S 4.150669 3.019510 2.647512 3.600436 4.778044 17 O 3.326189 2.370164 2.899304 4.091210 4.220336 18 H 4.659162 3.462923 2.190519 2.670807 4.982886 19 H 2.697191 2.225077 3.484354 4.678378 3.778984 6 7 8 9 10 6 C 0.000000 7 C 2.637126 0.000000 8 H 4.254120 3.500378 0.000000 9 C 2.407095 1.489254 4.547267 0.000000 10 C 1.510998 2.405773 4.863878 1.342820 0.000000 11 H 3.444203 2.222901 5.293646 1.083606 2.156550 12 H 2.243980 3.438969 5.804968 2.161636 1.079721 13 H 2.769642 4.612756 3.828671 4.803374 4.019576 14 H 4.621807 2.776247 1.801846 4.027543 4.815201 15 O 3.713880 2.682351 4.102515 3.896966 4.326453 16 S 2.691429 1.898098 4.424009 2.695901 3.041139 17 O 1.452836 2.674646 4.676546 2.849505 2.378640 18 H 3.740636 1.103793 3.751285 2.183958 3.361714 19 H 1.107753 3.744421 4.996135 3.373573 2.213115 11 12 13 14 15 11 H 0.000000 12 H 2.600297 0.000000 13 H 5.814986 4.510729 0.000000 14 H 4.524280 5.820725 5.168755 0.000000 15 O 4.663372 5.339110 5.110572 3.604259 0.000000 16 S 3.490232 3.996410 4.773990 3.944000 1.454364 17 O 3.840863 3.153397 3.620711 4.788478 2.719901 18 H 2.457903 4.320009 5.585282 2.494356 2.948943 19 H 4.337312 2.496041 2.508233 5.605832 4.551224 16 17 18 19 16 S 0.000000 17 O 1.691474 0.000000 18 H 2.502277 3.664958 0.000000 19 H 3.586209 2.022770 4.847728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343029 1.1490195 0.9671403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8374186932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300996622263E-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=6.52D-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 -0.001517284 -0.001052982 0.001156071 2 6 0.000478630 0.000750667 -0.000990405 3 6 0.000604382 0.000788915 -0.000940991 4 6 -0.000685243 -0.000666590 0.001930068 5 1 -0.000238727 -0.000187792 0.000182611 6 6 0.001218394 0.001098381 -0.001508282 7 6 0.000965094 0.000835809 -0.000819600 8 1 -0.000124548 -0.000105910 0.000363321 9 6 -0.000796169 0.001227117 -0.000273484 10 6 -0.000865634 0.001598623 -0.000530146 11 1 -0.000239285 0.000154432 0.000011740 12 1 -0.000263525 0.000241328 0.000015687 13 1 -0.000152799 -0.000134865 0.000147917 14 1 -0.000040076 -0.000115884 0.000192706 15 8 -0.003971743 -0.002391722 -0.003106141 16 16 0.004171761 -0.003040321 0.005992373 17 8 0.001327744 0.000829751 -0.001667254 18 1 0.000025285 0.000090437 -0.000036464 19 1 0.000103742 0.000080606 -0.000119728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005992373 RMS 0.001484906 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811183 at pt 36 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26330 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494985 0.415982 -1.134221 2 6 0 -1.453926 0.026190 -0.397498 3 6 0 -0.804681 0.825789 0.670539 4 6 0 -1.178733 2.057453 1.027705 5 1 0 -3.004703 1.359938 -0.992405 6 6 0 -0.709331 -1.275197 -0.672526 7 6 0 0.417186 0.149066 1.241138 8 1 0 -2.018719 2.575473 0.586987 9 6 0 0.159779 -1.279717 1.574217 10 6 0 -0.433319 -2.012521 0.618180 11 1 0 0.460592 -1.649461 2.547231 12 1 0 -0.690735 -3.058651 0.689737 13 1 0 -2.912387 -0.174031 -1.938134 14 1 0 -0.665791 2.645034 1.774928 15 8 0 1.740324 1.482815 -0.662569 16 16 0 1.566996 0.095660 -0.258397 17 8 0 0.575895 -0.886889 -1.222456 18 1 0 0.885971 0.722728 2.059921 19 1 0 -1.154717 -1.899873 -1.471837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333605 0.000000 3 C 2.506437 1.483773 0.000000 4 C 3.016765 2.496591 1.335844 0.000000 5 H 1.082117 2.130189 2.809055 2.810967 0.000000 6 C 2.502361 1.524359 2.495407 3.770634 3.509272 7 C 3.767535 2.490239 1.508807 2.496890 4.261954 8 H 2.802282 2.790528 2.131259 1.080811 2.223548 9 C 4.154372 2.863058 2.485955 3.636894 4.854820 10 C 3.635795 2.495914 2.862980 4.157890 4.536461 11 H 5.153114 3.891609 3.354065 4.328691 5.796013 12 H 4.319168 3.358688 3.886158 5.150426 5.263836 13 H 1.081025 2.130905 3.499606 4.096496 1.804436 14 H 4.096068 3.492698 2.132749 1.080140 3.844491 15 O 4.392998 3.520690 2.947188 3.421715 4.758064 16 S 4.167657 3.024921 2.649691 3.611332 4.799749 17 O 3.336999 2.373698 2.902187 4.100134 4.233419 18 H 4.661277 3.463985 2.190733 2.666452 4.985988 19 H 2.696941 2.225634 3.484470 4.680675 3.778713 6 7 8 9 10 6 C 0.000000 7 C 2.638119 0.000000 8 H 4.257761 3.499857 0.000000 9 C 2.408989 1.489503 4.536845 0.000000 10 C 1.511871 2.404972 4.854292 1.342675 0.000000 11 H 3.446104 2.223165 5.276325 1.083492 2.156879 12 H 2.244285 3.438164 5.789425 2.161084 1.079708 13 H 2.769077 4.614999 3.838574 4.795556 4.007564 14 H 4.621703 2.772658 1.801793 4.015659 4.804678 15 O 3.688840 2.674637 4.109221 3.890106 4.310733 16 S 2.689315 1.890375 4.440890 2.688939 3.035469 17 O 1.450866 2.677253 4.689783 2.854619 2.381911 18 H 3.742053 1.104199 3.746922 2.184731 3.361656 19 H 1.107920 3.745565 5.001397 3.375047 2.213882 11 12 13 14 15 11 H 0.000000 12 H 2.600318 0.000000 13 H 5.802791 4.490264 0.000000 14 H 4.506426 5.806056 5.175051 0.000000 15 O 4.663871 5.325758 5.100973 3.616840 0.000000 16 S 3.484412 3.993242 4.791568 3.952095 1.455197 17 O 3.847773 3.158699 3.631594 4.795892 2.699050 18 H 2.458801 4.319981 5.587141 2.486855 2.952897 19 H 4.338760 2.496086 2.507064 5.606845 4.525346 16 17 18 19 16 S 0.000000 17 O 1.696200 0.000000 18 H 2.496319 3.668926 0.000000 19 H 3.586405 2.020728 4.849305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385233 1.1464736 0.9686084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9249373185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000662 0.000003 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308105418302E-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=8.70D-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 -0.001229685 -0.000808788 0.001133763 2 6 0.000393293 0.000773266 -0.000805032 3 6 0.000314266 0.000694183 -0.000491487 4 6 -0.000738642 -0.000483288 0.001562473 5 1 -0.000194132 -0.000164273 0.000174729 6 6 0.001019432 0.001031364 -0.001166260 7 6 0.000387453 0.000547818 -0.000257689 8 1 -0.000093244 -0.000059169 0.000232378 9 6 -0.000955606 0.000795429 -0.000117722 10 6 -0.000631847 0.001167012 -0.000609950 11 1 -0.000213112 0.000084766 0.000007473 12 1 -0.000160820 0.000153525 -0.000043386 13 1 -0.000125991 -0.000102825 0.000139918 14 1 -0.000090078 -0.000102911 0.000188204 15 8 -0.002689566 -0.002112091 -0.002968344 16 16 0.003307357 -0.001990586 0.003864672 17 8 0.001608130 0.000434515 -0.000732691 18 1 -0.000005340 0.000047616 0.000000679 19 1 0.000098134 0.000094436 -0.000111727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864672 RMS 0.001113086 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 = 0.000000222 at pt 26 Maximum DWI gradient std dev = 0.009947468 at pt 36 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 = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56736 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503678 0.410975 -1.126512 2 6 0 -1.450347 0.031262 -0.402136 3 6 0 -0.802746 0.829745 0.667863 4 6 0 -1.184405 2.054963 1.038299 5 1 0 -3.022016 1.349085 -0.977575 6 6 0 -0.702506 -1.268083 -0.680263 7 6 0 0.418890 0.152477 1.239969 8 1 0 -2.027567 2.572584 0.603379 9 6 0 0.152614 -1.274919 1.573356 10 6 0 -0.437531 -2.005210 0.613665 11 1 0 0.443425 -1.644544 2.549358 12 1 0 -0.702630 -3.049406 0.685233 13 1 0 -2.922915 -0.181917 -1.927373 14 1 0 -0.674437 2.637805 1.791252 15 8 0 1.728602 1.473274 -0.678723 16 16 0 1.574873 0.090867 -0.249328 17 8 0 0.584874 -0.885668 -1.224938 18 1 0 0.885152 0.725535 2.060841 19 1 0 -1.146568 -1.891613 -1.481418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333569 0.000000 3 C 2.507652 1.483866 0.000000 4 C 3.021520 2.498188 1.335682 0.000000 5 H 1.082086 2.130242 2.811110 2.817593 0.000000 6 C 2.502517 1.524769 2.495671 3.772044 3.509714 7 C 3.769411 2.491034 1.509435 2.496133 4.264882 8 H 2.809228 2.793306 2.131157 1.080745 2.232777 9 C 4.145771 2.859749 2.482386 3.627950 4.844681 10 C 3.624241 2.490957 2.858896 4.150077 4.523594 11 H 5.140291 3.886646 3.348892 4.315030 5.780170 12 H 4.301212 3.351413 3.880482 5.139197 5.243206 13 H 1.081045 2.130786 3.500546 4.101373 1.804413 14 H 4.101005 3.493859 2.132498 1.080144 3.852056 15 O 4.386477 3.501658 2.938562 3.431055 4.761629 16 S 4.184077 3.029663 2.653348 3.623434 4.821291 17 O 3.351137 2.379051 2.907030 4.110948 4.250290 18 H 4.662868 3.464510 2.190947 2.663839 4.988663 19 H 2.696223 2.225889 3.484740 4.682507 3.778001 6 7 8 9 10 6 C 0.000000 7 C 2.638715 0.000000 8 H 4.260780 3.499617 0.000000 9 C 2.410410 1.489802 4.527397 0.000000 10 C 1.512553 2.404440 4.846083 1.342611 0.000000 11 H 3.447511 2.223598 5.260875 1.083408 2.157098 12 H 2.244480 3.437674 5.776585 2.160789 1.079697 13 H 2.768620 4.616443 3.846249 4.786297 3.994797 14 H 4.622244 2.770583 1.801737 4.005109 4.795876 15 O 3.664059 2.672307 4.118382 3.886922 4.296772 16 S 2.686802 1.886292 4.456860 2.685213 3.031182 17 O 1.449227 2.679751 4.703945 2.858114 2.383096 18 H 3.742837 1.104367 3.744291 2.185422 3.361663 19 H 1.108075 3.746320 5.005157 3.376364 2.214726 11 12 13 14 15 11 H 0.000000 12 H 2.600392 0.000000 13 H 5.789011 4.469661 0.000000 14 H 4.490307 5.793828 5.180218 0.000000 15 O 4.668295 5.312805 5.092680 3.637514 0.000000 16 S 3.482021 3.990206 4.808362 3.963616 1.455700 17 O 3.852429 3.160409 3.645993 4.806051 2.677885 18 H 2.459888 4.320131 5.588443 2.482292 2.962386 19 H 4.340078 2.496386 2.505464 5.607933 4.498153 16 17 18 19 16 S 0.000000 17 O 1.698686 0.000000 18 H 2.493070 3.671850 0.000000 19 H 3.585319 2.018811 4.850253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3424020 1.1432549 0.9694864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9744219952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313589605482E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=8.70D-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 -0.000906797 -0.000590603 0.001063479 2 6 0.000303868 0.000680851 -0.000609663 3 6 0.000147695 0.000583054 -0.000217803 4 6 -0.000714513 -0.000363639 0.001230280 5 1 -0.000142375 -0.000144691 0.000162767 6 6 0.000807047 0.000846091 -0.000902161 7 6 0.000131817 0.000361540 -0.000075502 8 1 -0.000078528 -0.000039716 0.000155004 9 6 -0.000922515 0.000507699 -0.000113374 10 6 -0.000508336 0.000804364 -0.000584080 11 1 -0.000184071 0.000052570 -0.000004750 12 1 -0.000107845 0.000098540 -0.000060455 13 1 -0.000094070 -0.000069917 0.000120250 14 1 -0.000105449 -0.000086247 0.000153902 15 8 -0.001622155 -0.001733999 -0.002608393 16 16 0.002375830 -0.001054851 0.002575524 17 8 0.001551758 0.000037574 -0.000202057 18 1 -0.000012748 0.000020504 0.000012964 19 1 0.000081387 0.000090877 -0.000095931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608393 RMS 0.000827566 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012700454 at pt 36 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87174 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512227 0.406336 -1.117525 2 6 0 -1.446405 0.036646 -0.406422 3 6 0 -0.801470 0.833865 0.666275 4 6 0 -1.191403 2.052527 1.049153 5 1 0 -3.039455 1.338070 -0.960100 6 6 0 -0.695659 -1.260820 -0.688078 7 6 0 0.419484 0.155541 1.239450 8 1 0 -2.037045 2.569542 0.618418 9 6 0 0.144227 -1.270824 1.572082 10 6 0 -0.442235 -1.998731 0.608361 11 1 0 0.424934 -1.640725 2.550855 12 1 0 -0.713708 -3.041337 0.678796 13 1 0 -2.933348 -0.188754 -1.915775 14 1 0 -0.685951 2.630653 1.808723 15 8 0 1.719907 1.463550 -0.696712 16 16 0 1.582148 0.087499 -0.241282 17 8 0 0.595527 -0.886389 -1.225346 18 1 0 0.883699 0.726971 2.062697 19 1 0 -1.138291 -1.882089 -1.491955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333535 0.000000 3 C 2.508269 1.483973 0.000000 4 C 3.024734 2.499500 1.335583 0.000000 5 H 1.082073 2.130276 2.812098 2.821851 0.000000 6 C 2.502749 1.525244 2.496633 3.773859 3.510215 7 C 3.770035 2.490898 1.509763 2.495942 4.266223 8 H 2.814029 2.795481 2.131082 1.080716 2.238988 9 C 4.135650 2.855533 2.478820 3.619672 4.832609 10 C 3.612187 2.486142 2.855871 4.143458 4.509974 11 H 5.125855 3.880847 3.343547 4.302066 5.762119 12 H 4.283443 3.344925 3.876216 5.129601 5.222479 13 H 1.081054 2.130716 3.501090 4.104694 1.804374 14 H 4.104364 3.494858 2.132365 1.080120 3.856959 15 O 4.382436 3.485090 2.934549 3.445384 4.768296 16 S 4.199210 3.033478 2.657509 3.635814 4.841471 17 O 3.367625 2.385816 2.913607 4.123554 4.269856 18 H 4.663576 3.464460 2.191168 2.662784 4.990179 19 H 2.695327 2.225952 3.485371 4.684150 3.777132 6 7 8 9 10 6 C 0.000000 7 C 2.639127 0.000000 8 H 4.263558 3.499659 0.000000 9 C 2.411189 1.490278 4.518388 0.000000 10 C 1.513106 2.404521 4.838660 1.342589 0.000000 11 H 3.448296 2.224047 5.246141 1.083337 2.157181 12 H 2.244752 3.437803 5.765139 2.160724 1.079669 13 H 2.768361 4.616868 3.851453 4.775719 3.981573 14 H 4.623600 2.769880 1.801671 3.995837 4.788680 15 O 3.641047 2.674081 4.131280 3.886772 4.285494 16 S 2.684399 1.883875 4.471932 2.683458 3.028593 17 O 1.447763 2.681759 4.719466 2.859557 2.382590 18 H 3.743321 1.104429 3.743228 2.186026 3.361941 19 H 1.108204 3.746889 5.007839 3.377399 2.215723 11 12 13 14 15 11 H 0.000000 12 H 2.600543 0.000000 13 H 5.773826 4.449251 0.000000 14 H 4.475432 5.783509 5.183796 0.000000 15 O 4.675485 5.301746 5.086158 3.664354 0.000000 16 S 3.481656 3.988372 4.823893 3.976735 1.455991 17 O 3.854584 3.159692 3.662833 4.818438 2.658175 18 H 2.460640 4.320537 5.588975 2.480384 2.975925 19 H 4.341226 2.497256 2.503845 5.609272 4.471578 16 17 18 19 16 S 0.000000 17 O 1.700077 0.000000 18 H 2.490999 3.673854 0.000000 19 H 3.583888 2.017083 4.850896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460614 1.1396240 0.9697475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9916968808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000049 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317742291842E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=7.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611457 -0.000407727 0.000911230 2 6 0.000198434 0.000535199 -0.000449632 3 6 0.000048611 0.000461366 -0.000077935 4 6 -0.000628499 -0.000303139 0.000930234 5 1 -0.000089533 -0.000123307 0.000138298 6 6 0.000590094 0.000622419 -0.000667948 7 6 0.000027309 0.000244781 -0.000033081 8 1 -0.000066015 -0.000033569 0.000108526 9 6 -0.000757882 0.000326403 -0.000136134 10 6 -0.000433682 0.000540099 -0.000480012 11 1 -0.000143319 0.000036044 -0.000016055 12 1 -0.000079425 0.000066659 -0.000053909 13 1 -0.000067034 -0.000042933 0.000095757 14 1 -0.000098239 -0.000071684 0.000112494 15 8 -0.000844382 -0.001334876 -0.002071048 16 16 0.001619486 -0.000398577 0.001680235 17 8 0.001285245 -0.000200102 0.000070393 18 1 -0.000013057 0.000006700 0.000013189 19 1 0.000063344 0.000076242 -0.000074601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071048 RMS 0.000597730 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017023064 at pt 36 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 = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17635 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.520513 0.402094 -1.107696 2 6 0 -1.442352 0.042030 -0.410463 3 6 0 -0.800742 0.837953 0.665337 4 6 0 -1.199724 2.049722 1.060380 5 1 0 -3.056360 1.327233 -0.940746 6 6 0 -0.689078 -1.253742 -0.695848 7 6 0 0.419519 0.158507 1.238937 8 1 0 -2.047879 2.565644 0.633312 9 6 0 0.135315 -1.267093 1.570203 10 6 0 -0.447774 -1.992802 0.602781 11 1 0 0.406285 -1.637367 2.551504 12 1 0 -0.725313 -3.033851 0.671842 13 1 0 -2.943744 -0.194479 -1.903714 14 1 0 -0.699634 2.623250 1.826896 15 8 0 1.714333 1.453927 -0.715658 16 16 0 1.588915 0.085440 -0.234114 17 8 0 0.607091 -0.888856 -1.224079 18 1 0 0.881950 0.727632 2.064806 19 1 0 -1.130139 -1.872027 -1.503017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333495 0.000000 3 C 2.508233 1.484083 0.000000 4 C 3.026502 2.500615 1.335527 0.000000 5 H 1.082075 2.130251 2.811888 2.823755 0.000000 6 C 2.503111 1.525743 2.498095 3.775973 3.510759 7 C 3.769589 2.490110 1.509867 2.496102 4.265990 8 H 2.816992 2.797277 2.131031 1.080707 2.242400 9 C 4.124408 2.850591 2.475116 3.611580 4.818939 10 C 3.599653 2.481207 2.853362 4.137249 4.495534 11 H 5.110312 3.874413 3.337926 4.289213 5.742349 12 H 4.265585 3.338648 3.872544 5.120424 5.201276 13 H 1.081050 2.130707 3.501199 4.106568 1.804327 14 H 4.106211 3.495726 2.132306 1.080079 3.859231 15 O 4.381092 3.471492 2.934650 3.464248 4.777680 16 S 4.213171 3.036703 2.661907 3.648374 4.860037 17 O 3.385557 2.393477 2.921259 4.137460 4.290944 18 H 4.663421 3.464013 2.191377 2.662736 4.990305 19 H 2.694632 2.225930 3.486294 4.685719 3.776471 6 7 8 9 10 6 C 0.000000 7 C 2.639475 0.000000 8 H 4.266230 3.499877 0.000000 9 C 2.411387 1.490921 4.509320 0.000000 10 C 1.513564 2.405207 4.831221 1.342591 0.000000 11 H 3.448519 2.224449 5.231413 1.083273 2.157144 12 H 2.245145 3.438515 5.753695 2.160825 1.079620 13 H 2.768483 4.616534 3.854524 4.764368 3.968167 14 H 4.625518 2.770046 1.801589 3.987204 4.782241 15 O 3.620532 2.678637 4.148479 3.888754 4.277024 16 S 2.682510 1.882207 4.486659 2.682882 3.027802 17 O 1.446452 2.683020 4.736279 2.858959 2.380936 18 H 3.743686 1.104448 3.743175 2.186555 3.362506 19 H 1.108301 3.747375 5.009897 3.378165 2.216888 11 12 13 14 15 11 H 0.000000 12 H 2.600732 0.000000 13 H 5.757915 4.429104 0.000000 14 H 4.461051 5.773872 5.185854 0.000000 15 O 4.684169 5.293126 5.081968 3.695827 0.000000 16 S 3.482291 3.988281 4.838483 3.990702 1.456150 17 O 3.854299 3.157661 3.681371 4.832273 2.640664 18 H 2.460966 4.321157 5.588861 2.480197 2.991881 19 H 4.342211 2.498746 2.502776 5.610808 4.446676 16 17 18 19 16 S 0.000000 17 O 1.700959 0.000000 18 H 2.489427 3.674962 0.000000 19 H 3.582603 2.015540 4.851400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496942 1.1356051 0.9694162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823046571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000806 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320714576965E-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 -0.000357340 -0.000261354 0.000682447 2 6 0.000080783 0.000383931 -0.000324945 3 6 -0.000012005 0.000345444 -0.000014877 4 6 -0.000496111 -0.000276355 0.000654089 5 1 -0.000042236 -0.000099750 0.000101159 6 6 0.000384876 0.000409337 -0.000442096 7 6 -0.000001534 0.000164379 -0.000038121 8 1 -0.000051224 -0.000031867 0.000075812 9 6 -0.000527581 0.000213067 -0.000127153 10 6 -0.000348004 0.000352499 -0.000333191 11 1 -0.000097214 0.000026810 -0.000020935 12 1 -0.000058266 0.000047180 -0.000037642 13 1 -0.000043265 -0.000023709 0.000068927 14 1 -0.000079417 -0.000060201 0.000072344 15 8 -0.000332204 -0.000952840 -0.001424272 16 16 0.001041096 -0.000032576 0.000978682 17 8 0.000903284 -0.000262204 0.000171977 18 1 -0.000009745 0.000001931 0.000007098 19 1 0.000046106 0.000056279 -0.000049302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424272 RMS 0.000399785 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024160998 at pt 36 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 = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48112 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528514 0.398206 -1.097711 2 6 0 -1.438475 0.047344 -0.414466 3 6 0 -0.800553 0.841890 0.664693 4 6 0 -1.209787 2.045963 1.072486 5 1 0 -3.072420 1.316785 -0.920824 6 6 0 -0.683000 -1.246934 -0.703324 7 6 0 0.419459 0.161704 1.237917 8 1 0 -2.061076 2.560045 0.649446 9 6 0 0.126456 -1.263214 1.567860 10 6 0 -0.454223 -1.986952 0.597489 11 1 0 0.388384 -1.633686 2.551471 12 1 0 -0.738136 -3.026277 0.665549 13 1 0 -2.954062 -0.199392 -1.891703 14 1 0 -0.715639 2.614890 1.846187 15 8 0 1.712065 1.444463 -0.734717 16 16 0 1.595446 0.084259 -0.227948 17 8 0 0.618823 -0.892578 -1.221584 18 1 0 0.880330 0.728361 2.066361 19 1 0 -1.122281 -1.862005 -1.514001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333459 0.000000 3 C 2.507742 1.484193 0.000000 4 C 3.027192 2.501559 1.335500 0.000000 5 H 1.082085 2.130177 2.810830 2.823895 0.000000 6 C 2.503587 1.526217 2.499695 3.778118 3.511309 7 C 3.768505 2.489049 1.509857 2.496445 4.264691 8 H 2.818617 2.798786 2.131011 1.080711 2.243716 9 C 4.112718 2.845380 2.471137 3.602997 4.804451 10 C 3.586832 2.476119 2.850756 4.130484 4.480503 11 H 5.094448 3.867823 3.331963 4.275671 5.721824 12 H 4.247543 3.332275 3.868671 5.110350 5.179541 13 H 1.081036 2.130754 3.501003 4.107375 1.804275 14 H 4.106913 3.496474 2.132292 1.080034 3.859513 15 O 4.382799 3.461272 2.938484 3.487836 4.789805 16 S 4.226357 3.039873 2.666763 3.661795 4.877312 17 O 3.403998 2.401535 2.929343 4.152300 4.312426 18 H 4.662678 3.463400 2.191559 2.663166 4.989363 19 H 2.694317 2.225887 3.487300 4.687194 3.776189 6 7 8 9 10 6 C 0.000000 7 C 2.639715 0.000000 8 H 4.268744 3.500198 0.000000 9 C 2.411175 1.491678 4.499565 0.000000 10 C 1.513962 2.406282 4.822848 1.342612 0.000000 11 H 3.448352 2.224818 5.215834 1.083211 2.157042 12 H 2.245643 3.439601 5.740856 2.161037 1.079554 13 H 2.768991 4.615793 3.856081 4.752882 3.954825 14 H 4.627609 2.770661 1.801498 3.978226 4.775410 15 O 3.602907 2.684695 4.170974 3.891983 4.271087 16 S 2.681301 1.880878 4.502165 2.683010 3.028598 17 O 1.445305 2.683356 4.754285 2.856711 2.378678 18 H 3.743921 1.104455 3.743605 2.187052 3.363263 19 H 1.108366 3.747721 5.011623 3.378722 2.218175 11 12 13 14 15 11 H 0.000000 12 H 2.600973 0.000000 13 H 5.742032 4.409211 0.000000 14 H 4.445975 5.763435 5.186766 0.000000 15 O 4.693204 5.286941 5.080710 3.731583 0.000000 16 S 3.483318 3.989910 4.852480 4.005901 1.456218 17 O 3.852050 3.155199 3.700686 4.847096 2.625638 18 H 2.461017 4.321923 5.588341 2.480844 3.008425 19 H 4.343075 2.500706 2.502471 5.612380 4.424199 16 17 18 19 16 S 0.000000 17 O 1.701563 0.000000 18 H 2.487993 3.675107 0.000000 19 H 3.581608 2.014136 4.851746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535203 1.1310086 0.9685361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9489742535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322584095334E-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 -0.000130985 -0.000142631 0.000404855 2 6 -0.000031016 0.000242465 -0.000215157 3 6 -0.000053578 0.000255263 0.000019580 4 6 -0.000325298 -0.000258601 0.000389213 5 1 -0.000002328 -0.000074227 0.000055818 6 6 0.000201423 0.000217707 -0.000224974 7 6 0.000000911 0.000104284 -0.000046863 8 1 -0.000031809 -0.000031235 0.000048435 9 6 -0.000279315 0.000137162 -0.000079862 10 6 -0.000219686 0.000207672 -0.000174860 11 1 -0.000052129 0.000021145 -0.000019637 12 1 -0.000034729 0.000033222 -0.000019615 13 1 -0.000019763 -0.000010592 0.000040548 14 1 -0.000054775 -0.000050666 0.000033378 15 8 -0.000028618 -0.000597533 -0.000745278 16 16 0.000566822 0.000104948 0.000409646 17 8 0.000470596 -0.000194719 0.000147732 18 1 -0.000004446 0.000002464 -0.000000471 19 1 0.000028724 0.000033871 -0.000022488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745278 RMS 0.000221717 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039869465 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78580 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535376 0.395157 -1.089573 2 6 0 -1.435249 0.052561 -0.418505 3 6 0 -0.801448 0.845551 0.664367 4 6 0 -1.223694 2.039913 1.087235 5 1 0 -3.086203 1.307870 -0.903985 6 6 0 -0.678019 -1.240651 -0.709621 7 6 0 0.419818 0.166059 1.235675 8 1 0 -2.079955 2.550492 0.669982 9 6 0 0.118809 -1.258013 1.565662 10 6 0 -0.460859 -1.980493 0.593707 11 1 0 0.373087 -1.627865 2.551433 12 1 0 -0.751323 -3.017920 0.661935 13 1 0 -2.962789 -0.203323 -1.881878 14 1 0 -0.736250 2.604092 1.868571 15 8 0 1.714991 1.434942 -0.752730 16 16 0 1.601797 0.083053 -0.223572 17 8 0 0.629067 -0.896735 -1.218865 18 1 0 0.879750 0.731110 2.065756 19 1 0 -1.115681 -1.853264 -1.523084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333411 0.000000 3 C 2.507123 1.484301 0.000000 4 C 3.027247 2.502314 1.335519 0.000000 5 H 1.082081 2.130057 2.809550 2.823080 0.000000 6 C 2.503998 1.526611 2.501063 3.780021 3.511707 7 C 3.767285 2.488065 1.509832 2.496897 4.263104 8 H 2.819382 2.800020 2.131065 1.080728 2.243661 9 C 4.102187 2.840707 2.466615 3.592704 4.791139 10 C 3.575019 2.471298 2.847370 4.121790 4.466413 11 H 5.080226 3.861922 3.325407 4.259834 5.703082 12 H 4.230805 3.326102 3.863796 5.097616 5.159092 13 H 1.081022 2.130802 3.500700 4.107578 1.804220 14 H 4.106929 3.497089 2.132329 1.079994 3.858696 15 O 4.388648 3.456399 2.947543 3.519563 4.805256 16 S 4.238345 3.043448 2.673092 3.678439 4.892901 17 O 3.420439 2.408970 2.937430 4.168299 4.331589 18 H 4.661764 3.462831 2.191669 2.663633 4.988065 19 H 2.694227 2.225845 3.488163 4.688524 3.776110 6 7 8 9 10 6 C 0.000000 7 C 2.639746 0.000000 8 H 4.271007 3.500628 0.000000 9 C 2.410841 1.492474 4.487930 0.000000 10 C 1.514328 2.407363 4.812184 1.342642 0.000000 11 H 3.448077 2.225211 5.197686 1.083139 2.156966 12 H 2.246157 3.440708 5.724730 2.161278 1.079481 13 H 2.769551 4.614934 3.856797 4.742800 3.942907 14 H 4.629527 2.771472 1.801397 3.967208 4.766502 15 O 3.589868 2.690965 4.203591 3.895478 4.267600 16 S 2.680671 1.879725 4.521282 2.683108 3.029969 17 O 1.444327 2.682924 4.773879 2.853853 2.376528 18 H 3.743956 1.104471 3.744087 2.187633 3.364067 19 H 1.108406 3.747822 5.013225 3.379148 2.219410 11 12 13 14 15 11 H 0.000000 12 H 2.601298 0.000000 13 H 5.728144 4.391301 0.000000 14 H 4.427910 5.750062 5.186996 0.000000 15 O 4.700955 5.283177 5.083356 3.774482 0.000000 16 S 3.483908 3.992158 4.864919 4.024819 1.456168 17 O 3.849054 3.153143 3.717773 4.863347 2.614045 18 H 2.461169 4.322770 5.587673 2.481612 3.022725 19 H 4.343837 2.502696 2.502568 5.613850 4.406637 16 17 18 19 16 S 0.000000 17 O 1.701997 0.000000 18 H 2.486434 3.674433 0.000000 19 H 3.580885 2.012869 4.851856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576706 1.1251921 0.9671775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8825762653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Extra\exo_irc.chk" B after Tr= -0.000899 -0.000047 0.000589 Rot= 1.000000 -0.000182 -0.000044 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323427183922E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=9.11D-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=4.86D-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 0.000051480 -0.000031651 0.000110497 2 6 -0.000090792 0.000109793 -0.000090546 3 6 -0.000095530 0.000228120 0.000067283 4 6 -0.000104581 -0.000252624 0.000109751 5 1 0.000023480 -0.000040363 0.000010193 6 6 0.000049455 0.000051070 -0.000033614 7 6 0.000001149 0.000053861 -0.000031372 8 1 -0.000000124 -0.000034472 0.000021786 9 6 -0.000049759 0.000065370 -0.000012844 10 6 -0.000052223 0.000073763 -0.000034866 11 1 -0.000012163 0.000014286 -0.000013260 12 1 -0.000006687 0.000019116 -0.000004812 13 1 0.000001638 -0.000000267 0.000010889 14 1 -0.000026255 -0.000043918 -0.000007440 15 8 0.000087077 -0.000266916 -0.000148907 16 16 0.000146756 0.000099381 0.000005450 17 8 0.000066732 -0.000059483 0.000046001 18 1 0.000000436 0.000004411 -0.000004252 19 1 0.000009912 0.000010522 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266916 RMS 0.000080972 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103373083 at pt 149 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 = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08691 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001292 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 -0.04188 -6.08691 2 -0.04179 -5.78580 3 -0.04161 -5.48112 4 -0.04131 -5.17635 5 -0.04089 -4.87174 6 -0.04035 -4.56736 7 -0.03963 -4.26330 8 -0.03870 -3.95975 9 -0.03745 -3.65640 10 -0.03573 -3.35257 11 -0.03345 -3.04842 12 -0.03053 -2.74432 13 -0.02691 -2.44002 14 -0.02261 -2.13532 15 -0.01784 -1.83038 16 -0.01298 -1.52535 17 -0.00846 -1.22027 18 -0.00469 -0.91519 19 -0.00198 -0.61012 20 -0.00046 -0.30507 21 0.00000 0.00000 22 -0.00036 0.30500 23 -0.00126 0.60999 24 -0.00246 0.91501 25 -0.00380 1.22005 26 -0.00518 1.52511 27 -0.00654 1.83018 28 -0.00784 2.13527 29 -0.00906 2.44037 30 -0.01021 2.74548 31 -0.01127 3.05059 32 -0.01224 3.35570 33 -0.01314 3.66081 34 -0.01396 3.96592 35 -0.01471 4.27103 36 -0.01540 4.57612 37 -0.01602 4.88121 38 -0.01660 5.18630 39 -0.01712 5.49138 40 -0.01759 5.79645 41 -0.01803 6.10153 42 -0.01843 6.40662 43 -0.01880 6.71171 44 -0.01913 7.01680 45 -0.01944 7.32190 46 -0.01972 7.62701 47 -0.01998 7.93211 48 -0.02022 8.23722 49 -0.02044 8.54233 50 -0.02064 8.84744 51 -0.02083 9.15255 52 -0.02100 9.45765 53 -0.02116 9.76275 54 -0.02131 10.06785 55 -0.02144 10.37295 56 -0.02157 10.67805 57 -0.02169 10.98315 58 -0.02180 11.28825 59 -0.02191 11.59335 60 -0.02200 11.89845 61 -0.02209 12.20355 62 -0.02218 12.50865 63 -0.02226 12.81375 64 -0.02233 13.11885 65 -0.02240 13.42395 66 -0.02246 13.72905 67 -0.02252 14.03415 68 -0.02258 14.33925 69 -0.02263 14.64434 70 -0.02268 14.94944 -------------------------------------------------------------------------- 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 -2.535376 0.395157 -1.089573 2 6 0 -1.435249 0.052561 -0.418505 3 6 0 -0.801448 0.845551 0.664367 4 6 0 -1.223694 2.039913 1.087235 5 1 0 -3.086203 1.307870 -0.903985 6 6 0 -0.678019 -1.240651 -0.709621 7 6 0 0.419818 0.166059 1.235675 8 1 0 -2.079955 2.550492 0.669982 9 6 0 0.118809 -1.258013 1.565662 10 6 0 -0.460859 -1.980493 0.593707 11 1 0 0.373087 -1.627865 2.551433 12 1 0 -0.751323 -3.017920 0.661935 13 1 0 -2.962789 -0.203323 -1.881878 14 1 0 -0.736250 2.604092 1.868571 15 8 0 1.714991 1.434942 -0.752730 16 16 0 1.601797 0.083053 -0.223572 17 8 0 0.629067 -0.896735 -1.218865 18 1 0 0.879750 0.731110 2.065756 19 1 0 -1.115681 -1.853264 -1.523084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333411 0.000000 3 C 2.507123 1.484301 0.000000 4 C 3.027247 2.502314 1.335519 0.000000 5 H 1.082081 2.130057 2.809550 2.823080 0.000000 6 C 2.503998 1.526611 2.501063 3.780021 3.511707 7 C 3.767285 2.488065 1.509832 2.496897 4.263104 8 H 2.819382 2.800020 2.131065 1.080728 2.243661 9 C 4.102187 2.840707 2.466615 3.592704 4.791139 10 C 3.575019 2.471298 2.847370 4.121790 4.466413 11 H 5.080226 3.861922 3.325407 4.259834 5.703082 12 H 4.230805 3.326102 3.863796 5.097616 5.159092 13 H 1.081022 2.130802 3.500700 4.107578 1.804220 14 H 4.106929 3.497089 2.132329 1.079994 3.858696 15 O 4.388648 3.456399 2.947543 3.519563 4.805256 16 S 4.238345 3.043448 2.673092 3.678439 4.892901 17 O 3.420439 2.408970 2.937430 4.168299 4.331589 18 H 4.661764 3.462831 2.191669 2.663633 4.988065 19 H 2.694227 2.225845 3.488163 4.688524 3.776110 6 7 8 9 10 6 C 0.000000 7 C 2.639746 0.000000 8 H 4.271007 3.500628 0.000000 9 C 2.410841 1.492474 4.487930 0.000000 10 C 1.514328 2.407363 4.812184 1.342642 0.000000 11 H 3.448077 2.225211 5.197686 1.083139 2.156966 12 H 2.246157 3.440708 5.724730 2.161278 1.079481 13 H 2.769551 4.614934 3.856797 4.742800 3.942907 14 H 4.629527 2.771472 1.801397 3.967208 4.766502 15 O 3.589868 2.690965 4.203591 3.895478 4.267600 16 S 2.680671 1.879725 4.521282 2.683108 3.029969 17 O 1.444327 2.682924 4.773879 2.853853 2.376528 18 H 3.743956 1.104471 3.744087 2.187633 3.364067 19 H 1.108406 3.747822 5.013225 3.379148 2.219410 11 12 13 14 15 11 H 0.000000 12 H 2.601298 0.000000 13 H 5.728144 4.391301 0.000000 14 H 4.427910 5.750062 5.186996 0.000000 15 O 4.700955 5.283177 5.083356 3.774482 0.000000 16 S 3.483908 3.992158 4.864919 4.024819 1.456168 17 O 3.849054 3.153143 3.717773 4.863347 2.614045 18 H 2.461169 4.322770 5.587673 2.481612 3.022725 19 H 4.343837 2.502696 2.502568 5.613850 4.406637 16 17 18 19 16 S 0.000000 17 O 1.701997 0.000000 18 H 2.486434 3.674433 0.000000 19 H 3.580885 2.012869 4.851856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576706 1.1251921 0.9671775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98366 1 1 C 1S 0.04763 -0.10522 -0.19960 -0.38176 -0.23706 2 1PX 0.03543 -0.05378 -0.05808 -0.10349 -0.05516 3 1PY -0.01055 0.02412 -0.00547 0.02696 0.06229 4 1PZ 0.01876 -0.03003 -0.06083 -0.05847 -0.01253 5 2 C 1S 0.17639 -0.24559 -0.24827 -0.37125 -0.21099 6 1PX 0.07221 -0.04678 0.05379 0.10252 0.08256 7 1PY -0.02130 0.04853 -0.10306 -0.04753 0.11920 8 1PZ 0.03063 -0.01584 -0.06193 0.08775 0.11280 9 3 C 1S 0.20812 -0.17407 -0.39796 -0.10848 0.30672 10 1PX 0.05704 0.00963 0.03556 0.12672 0.03879 11 1PY -0.05956 0.06299 -0.04835 -0.05790 0.13875 12 1PZ -0.01904 0.02160 -0.01528 0.09776 0.10467 13 4 C 1S 0.06571 -0.06143 -0.30824 -0.13085 0.34951 14 1PX 0.02368 -0.00666 -0.03330 0.02051 0.05708 15 1PY -0.04432 0.04102 0.11316 0.03331 -0.08808 16 1PZ -0.01493 0.01467 0.04228 0.04566 -0.01289 17 5 H 1S 0.01416 -0.03205 -0.08988 -0.14785 -0.06664 18 6 C 1S 0.22305 -0.33492 0.13691 -0.14068 -0.26820 19 1PX 0.07201 -0.05151 0.18663 0.01747 0.13718 20 1PY 0.06147 -0.03601 -0.01644 -0.10770 0.03666 21 1PZ 0.04765 -0.05246 -0.07968 0.12197 -0.06967 22 7 C 1S 0.28140 -0.14102 -0.20692 0.26596 0.20111 23 1PX -0.00673 0.08518 0.08484 0.00791 -0.03487 24 1PY -0.02495 0.07437 -0.04827 -0.12074 0.10121 25 1PZ -0.09774 -0.00042 -0.00625 0.03994 -0.01329 26 8 H 1S 0.01792 -0.02246 -0.11703 -0.07443 0.11920 27 9 C 1S 0.19181 -0.24153 -0.09588 0.42689 -0.11563 28 1PX -0.00754 0.03722 0.01191 -0.01251 0.05855 29 1PY 0.04697 -0.00676 -0.05353 0.00245 0.11344 30 1PZ -0.08152 0.09094 -0.00663 -0.06169 0.06226 31 10 C 1S 0.17454 -0.27817 0.00421 0.27864 -0.29857 32 1PX 0.02943 -0.02537 0.01369 0.07389 0.02046 33 1PY 0.08733 -0.09989 -0.01642 0.05697 -0.02777 34 1PZ -0.01294 0.02253 -0.06271 0.13591 0.02169 35 11 H 1S 0.04954 -0.06917 -0.03799 0.16715 -0.03781 36 12 H 1S 0.04177 -0.08243 0.00555 0.09627 -0.12673 37 13 H 1S 0.01486 -0.03807 -0.05943 -0.14489 -0.11211 38 14 H 1S 0.02311 -0.01703 -0.10988 -0.03152 0.14801 39 15 O 1S 0.39601 0.50358 -0.05787 -0.05224 -0.24437 40 1PX -0.04693 -0.01222 -0.00384 0.00166 -0.01693 41 1PY -0.21414 -0.20609 -0.00224 0.01266 0.04237 42 1PZ 0.08672 0.08148 -0.02622 0.01241 -0.01897 43 16 S 1S 0.52365 0.27503 0.07019 0.03551 0.07388 44 1PX -0.14586 0.07321 -0.05918 -0.00697 -0.10347 45 1PY 0.14706 0.26458 -0.11376 -0.00931 -0.13388 46 1PZ -0.05743 -0.10069 -0.10510 0.10328 0.01280 47 1D 0 -0.01491 -0.01652 -0.00268 0.00807 0.01246 48 1D+1 -0.00673 -0.00138 0.01886 -0.01451 0.00630 49 1D-1 -0.02275 -0.03450 0.01375 -0.00207 0.03076 50 1D+2 -0.03469 -0.05253 0.00173 0.00510 0.02156 51 1D-2 0.02232 0.00617 0.01639 -0.00256 0.00418 52 17 O 1S 0.30019 -0.21737 0.60764 -0.26354 0.34151 53 1PX -0.02971 0.13639 -0.06785 0.07482 0.08355 54 1PY 0.07598 0.05537 0.00760 -0.01341 0.05791 55 1PZ 0.12993 -0.07164 0.09982 -0.00238 0.04071 56 18 H 1S 0.08824 -0.03144 -0.09491 0.10493 0.10554 57 19 H 1S 0.05762 -0.11254 0.05398 -0.08255 -0.13249 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S -0.34434 0.26681 -0.15438 0.18248 0.19667 2 1PX -0.02461 -0.04860 0.06279 -0.11469 -0.18063 3 1PY 0.00829 0.05495 0.01106 -0.02234 0.10049 4 1PZ -0.01125 0.00304 0.07169 -0.10787 -0.06530 5 2 C 1S -0.13216 -0.09613 0.13741 -0.23199 -0.18931 6 1PX 0.14952 -0.19926 0.08676 -0.12415 -0.06400 7 1PY -0.07410 0.14211 0.03914 -0.11989 0.14889 8 1PZ 0.08703 -0.04976 0.13364 -0.17889 0.08561 9 3 C 1S 0.13953 -0.08590 0.09966 -0.23477 0.21488 10 1PX -0.07715 -0.15221 -0.08661 0.08639 0.15144 11 1PY 0.17377 0.18308 -0.04875 0.18630 -0.04748 12 1PZ 0.05914 0.02531 -0.15202 0.14705 0.08739 13 4 C 1S 0.35690 0.25826 -0.04413 0.22979 -0.22850 14 1PX 0.01479 -0.05391 -0.02756 0.00442 0.12356 15 1PY -0.03123 0.03609 -0.03864 0.14158 -0.20400 16 1PZ -0.00478 -0.01187 -0.06233 0.08149 -0.03242 17 5 H 1S -0.14336 0.16641 -0.07916 0.10404 0.18409 18 6 C 1S 0.29190 -0.27857 -0.07670 0.18797 -0.12187 19 1PX 0.03987 0.07783 -0.09425 -0.04828 0.12503 20 1PY -0.11832 -0.06825 0.01732 -0.18910 -0.20849 21 1PZ 0.01650 0.03653 0.23013 -0.01687 0.08415 22 7 C 1S -0.25258 -0.25440 -0.25929 0.11555 0.14289 23 1PX -0.08583 0.01095 -0.00359 0.21811 -0.12407 24 1PY 0.08728 -0.10477 0.02870 0.07056 0.23467 25 1PZ -0.00021 0.06158 -0.23451 -0.01218 -0.05287 26 8 H 1S 0.14634 0.15923 -0.00999 0.13136 -0.21015 27 9 C 1S -0.12275 0.29725 -0.19207 -0.15757 -0.23564 28 1PX -0.08471 -0.05224 -0.09298 0.05513 -0.09960 29 1PY -0.12998 -0.21701 -0.15013 0.02838 -0.02029 30 1PZ -0.05903 -0.00132 -0.15578 -0.04991 -0.15699 31 10 C 1S 0.24430 0.25831 0.20503 0.09706 0.25348 32 1PX -0.04886 0.08505 -0.04253 -0.04660 -0.06390 33 1PY -0.02927 -0.05346 -0.03453 -0.07017 -0.16352 34 1PZ -0.11689 0.22117 -0.02380 -0.17787 -0.08641 35 11 H 1S -0.07065 0.16939 -0.15581 -0.09618 -0.21027 36 12 H 1S 0.13020 0.14228 0.11794 0.08610 0.22393 37 13 H 1S -0.15036 0.11526 -0.12060 0.16476 0.13536 38 14 H 1S 0.15721 0.11118 -0.06634 0.18522 -0.15601 39 15 O 1S 0.26460 0.07049 -0.32555 -0.28456 0.10183 40 1PX 0.01837 0.01455 -0.03387 -0.01691 -0.00605 41 1PY 0.00584 -0.01735 -0.10574 -0.08462 0.07542 42 1PZ -0.00460 -0.03637 0.00233 0.07508 -0.00583 43 16 S 1S -0.21734 -0.00731 0.33798 0.32130 -0.14079 44 1PX 0.09804 0.03787 -0.07831 -0.03390 -0.01792 45 1PY 0.12313 -0.05643 -0.13381 -0.03895 0.03157 46 1PZ -0.06540 -0.14833 -0.07660 0.14291 0.01892 47 1D 0 -0.01979 -0.00396 0.00232 0.01195 -0.00226 48 1D+1 0.00132 0.02278 0.01973 -0.01373 -0.00832 49 1D-1 -0.02454 0.00552 0.02790 0.00942 0.00908 50 1D+2 -0.02001 -0.01598 0.01250 0.00899 -0.00124 51 1D-2 -0.00581 0.01437 0.01090 -0.00327 -0.00774 52 17 O 1S -0.03299 0.24655 -0.16076 -0.17591 0.11018 53 1PX -0.18145 0.17120 0.27505 0.00606 0.03984 54 1PY -0.12191 0.03549 0.18544 -0.02295 -0.10578 55 1PZ -0.03169 -0.01272 0.13985 0.08207 -0.03407 56 18 H 1S -0.10404 -0.11230 -0.21292 0.12257 0.08040 57 19 H 1S 0.14463 -0.12888 -0.11376 0.16720 -0.05045 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S 0.10178 0.00686 -0.07303 0.00690 0.00782 2 1PX -0.21898 0.00974 0.23722 0.13459 -0.27342 3 1PY 0.15149 -0.19221 0.08884 -0.11980 0.20906 4 1PZ -0.07767 -0.06632 0.28248 -0.06614 -0.13166 5 2 C 1S -0.13296 0.04536 0.16883 0.09431 -0.01326 6 1PX 0.08949 -0.02594 -0.15058 0.05404 0.31134 7 1PY 0.03756 -0.26681 0.16652 -0.05263 -0.02585 8 1PZ 0.09698 -0.07266 0.03892 -0.18258 0.14085 9 3 C 1S -0.06083 -0.09497 -0.17935 -0.07959 -0.00306 10 1PX -0.01748 0.13480 -0.11983 0.22248 0.05429 11 1PY -0.07633 -0.08519 -0.08141 -0.02479 -0.18649 12 1PZ -0.05730 0.17524 -0.15274 -0.02353 -0.18155 13 4 C 1S 0.06501 0.07403 0.03141 0.03944 0.00610 14 1PX -0.11499 0.06375 -0.19431 0.12093 -0.17346 15 1PY 0.13294 0.14348 0.21195 0.19788 0.22902 16 1PZ -0.00898 0.19924 -0.02809 0.13740 -0.05594 17 5 H 1S 0.19883 -0.10910 -0.03196 -0.11816 0.21820 18 6 C 1S -0.00311 -0.00702 -0.10554 -0.15528 0.04805 19 1PX 0.23282 -0.25233 0.08749 0.12655 -0.04892 20 1PY 0.05696 0.07978 -0.08442 0.33811 0.12661 21 1PZ 0.18519 0.22097 0.13644 -0.06096 0.01083 22 7 C 1S -0.03930 0.09302 0.18186 0.02276 0.02711 23 1PX -0.06255 -0.18000 0.26702 0.05895 0.00928 24 1PY -0.22524 0.01341 -0.04438 0.23446 0.07103 25 1PZ -0.17717 0.11306 0.13353 -0.18781 -0.01231 26 8 H 1S 0.13847 -0.00252 0.18867 -0.01805 0.19626 27 9 C 1S -0.00905 -0.06906 -0.12734 -0.07233 -0.03176 28 1PX -0.01883 -0.10318 0.08449 -0.11443 0.07383 29 1PY 0.14574 0.15051 0.13635 -0.25536 -0.03192 30 1PZ -0.29468 -0.09481 -0.10433 -0.16179 0.32134 31 10 C 1S -0.07353 0.04209 0.12471 0.08090 -0.01293 32 1PX 0.13857 -0.11894 -0.03877 0.09727 -0.15823 33 1PY 0.35314 0.09860 -0.13212 -0.08755 -0.28915 34 1PZ -0.08224 -0.05370 -0.14454 0.29874 -0.04585 35 11 H 1S -0.21426 -0.13997 -0.14543 -0.10116 0.21356 36 12 H 1S -0.28087 -0.02016 0.15037 0.08986 0.21575 37 13 H 1S 0.08719 0.09498 -0.26889 0.03714 0.07061 38 14 H 1S 0.03660 0.19340 0.02671 0.18967 0.00921 39 15 O 1S 0.12266 0.19861 0.15857 -0.01194 0.06451 40 1PX -0.01079 -0.00539 0.03021 -0.08785 -0.14163 41 1PY 0.09810 0.12908 0.17686 0.07558 0.10743 42 1PZ -0.01710 -0.19893 0.01468 0.12496 -0.08957 43 16 S 1S -0.06508 -0.17149 -0.07348 -0.07257 -0.07171 44 1PX -0.06542 -0.05919 -0.00655 -0.11532 -0.18229 45 1PY -0.02911 -0.14405 -0.03635 0.13709 -0.01961 46 1PZ 0.07414 -0.24887 0.15861 0.18550 -0.05138 47 1D 0 -0.01326 0.01494 0.01492 -0.00437 0.01246 48 1D+1 -0.01118 0.03483 -0.01618 -0.01395 0.02208 49 1D-1 -0.01109 0.03041 0.01523 0.00454 0.01609 50 1D+2 0.00889 0.00668 0.00122 0.01667 0.02563 51 1D-2 0.01010 0.01739 0.00362 -0.02421 -0.01418 52 17 O 1S -0.12990 0.08883 0.09061 -0.00580 -0.06459 53 1PX -0.14235 0.37267 0.06243 -0.29475 -0.05021 54 1PY -0.05797 0.22035 -0.13039 0.07187 0.24010 55 1PZ 0.20803 0.00046 0.01012 -0.02826 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0.20156 0.20272 1 1 C 1S 0.06948 -0.00989 0.09768 0.08897 0.16817 2 1PX 0.01262 0.00466 0.17426 0.18996 0.36026 3 1PY -0.05579 -0.02091 -0.05160 -0.05191 -0.17861 4 1PZ -0.00601 -0.01010 0.11508 0.12402 0.16408 5 2 C 1S -0.33801 -0.03049 -0.16501 -0.12755 -0.29881 6 1PX -0.17964 -0.01640 0.12668 0.17230 0.26968 7 1PY -0.06712 -0.05668 -0.01994 -0.02569 -0.14055 8 1PZ -0.25327 -0.05318 0.06933 0.11498 0.14287 9 3 C 1S 0.41380 -0.02650 -0.04263 0.00279 0.19235 10 1PX -0.01148 -0.03297 0.07174 -0.00707 -0.15892 11 1PY -0.29933 -0.04545 -0.10143 0.05269 0.23144 12 1PZ -0.13016 -0.07574 0.01599 0.01150 0.00018 13 4 C 1S -0.08028 0.03323 0.02589 -0.01310 -0.12728 14 1PX -0.01412 -0.00733 0.05753 -0.00455 -0.16364 15 1PY 0.04590 -0.05337 -0.10415 0.03518 0.26733 16 1PZ -0.01592 -0.03666 -0.02671 0.02586 0.04093 17 5 H 1S 0.00600 0.03759 0.02854 0.04257 0.17652 18 6 C 1S 0.18942 -0.29241 -0.11718 0.14639 -0.06787 19 1PX -0.07930 0.07812 0.04483 -0.13432 0.01896 20 1PY 0.03688 0.18929 0.10922 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0.00781 0.02080 -0.07419 0.02227 41 1PY -0.00350 0.01192 0.00647 0.02127 0.00217 42 1PZ -0.00001 0.02706 -0.00443 -0.04617 0.04903 43 16 S 1S 0.00416 0.00435 0.00029 0.02081 -0.00631 44 1PX -0.04392 -0.00284 -0.02032 0.02498 -0.00059 45 1PY -0.02167 0.00045 0.01470 -0.00225 0.00096 46 1PZ -0.00047 -0.02154 0.01077 -0.00351 -0.00751 47 1D 0 0.02162 0.00591 -0.09428 -0.05558 0.15464 48 1D+1 0.01752 -0.07838 0.03075 -0.02428 -0.09291 49 1D-1 0.00181 -0.08544 -0.07976 0.12754 -0.11152 50 1D+2 -0.04376 0.06397 0.07773 -0.09504 0.04829 51 1D-2 -0.03007 -0.06906 -0.05116 0.37338 -0.16373 52 17 O 1S 0.00312 0.00698 0.00654 0.00218 0.00525 53 1PX -0.00523 -0.03493 -0.01315 -0.04154 0.02028 54 1PY -0.01758 -0.02195 -0.02010 -0.01052 0.00523 55 1PZ -0.02547 0.01774 -0.02017 -0.03281 0.03861 56 18 H 1S -0.05963 -0.09796 0.52347 0.03972 -0.23336 57 19 H 1S -0.08737 0.47673 0.29824 -0.31873 0.11912 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20975 0.21186 1 1 C 1S -0.10359 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0.06158 0.13358 -0.17877 0.03639 22 7 C 1S -0.08179 0.10017 0.11099 -0.02673 0.17163 23 1PX -0.00345 0.09330 0.02809 -0.10337 0.03386 24 1PY -0.04784 0.05637 0.18000 -0.02467 -0.02618 25 1PZ 0.01582 0.16739 0.19300 0.01127 0.05393 26 8 H 1S 0.00027 0.02882 0.00527 0.01795 0.04211 27 9 C 1S -0.02089 -0.17514 0.12372 -0.01255 0.00975 28 1PX -0.06644 -0.13031 -0.06928 0.04538 -0.04251 29 1PY 0.00691 0.04958 -0.07741 -0.05811 -0.17648 30 1PZ -0.16305 -0.40949 -0.15141 0.12184 0.03405 31 10 C 1S -0.12617 -0.16110 -0.17714 -0.13005 -0.27925 32 1PX -0.01684 -0.02146 -0.05013 0.08510 0.07153 33 1PY -0.02972 -0.06720 -0.05286 0.32556 0.30619 34 1PZ -0.00539 0.02489 -0.11193 -0.00414 -0.07417 35 11 H 1S 0.15627 0.49201 0.02512 -0.11335 -0.07351 36 12 H 1S 0.06233 0.05401 0.07943 0.39665 0.48070 37 13 H 1S -0.16373 -0.05927 0.04349 0.04279 -0.26399 38 14 H 1S -0.12702 0.00496 0.16471 0.00470 -0.08405 39 15 O 1S -0.00720 0.00726 -0.00726 0.00949 -0.00352 40 1PX -0.09385 0.10243 -0.10424 -0.00374 0.01331 41 1PY 0.04838 -0.02567 0.04280 0.01444 -0.01761 42 1PZ 0.02926 0.04562 -0.00950 0.13373 -0.07278 43 16 S 1S 0.02236 -0.02356 0.03582 -0.02047 0.00585 44 1PX 0.03203 -0.03928 0.03476 0.01796 -0.00498 45 1PY -0.00725 0.01702 -0.02539 0.00876 -0.00159 46 1PZ -0.00824 0.00098 -0.00920 0.02532 -0.01959 47 1D 0 0.23160 0.08670 0.13639 0.50018 -0.32439 48 1D+1 -0.26754 0.18239 -0.30634 -0.20616 0.14157 49 1D-1 -0.08881 -0.12492 0.06618 -0.39820 0.23258 50 1D+2 -0.01494 0.07775 -0.12753 0.21651 -0.09561 51 1D-2 0.38341 -0.45049 0.43699 -0.09862 -0.02081 52 17 O 1S -0.00328 0.00307 0.00033 0.01265 -0.00092 53 1PX -0.02197 0.04704 -0.05850 0.08803 -0.05277 54 1PY 0.01351 0.01906 -0.01015 0.05067 -0.01912 55 1PZ -0.02394 0.03211 -0.03232 0.08295 -0.03652 56 18 H 1S 0.07214 -0.24227 -0.28807 0.05896 -0.14547 57 19 H 1S 0.16910 -0.00808 0.14634 -0.21690 0.00799 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S 0.02893 -0.42555 -0.33523 -0.01401 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0.08123 22 7 C 1S 0.03758 0.06941 -0.06515 0.07690 0.06181 23 1PX 0.07360 -0.01177 0.03687 0.07590 0.01200 24 1PY -0.05342 0.01192 -0.04871 0.08459 0.01234 25 1PZ 0.03740 0.02589 -0.03124 0.03483 -0.09688 26 8 H 1S -0.31263 0.38649 -0.14693 0.02613 -0.08285 27 9 C 1S -0.00304 0.00044 -0.01580 0.03758 0.01631 28 1PX -0.03430 -0.01280 -0.00484 -0.01483 -0.00267 29 1PY -0.08524 -0.03943 0.02893 -0.00341 -0.01378 30 1PZ 0.00036 -0.01414 -0.01085 -0.00811 0.03156 31 10 C 1S -0.16831 -0.04710 0.00818 -0.00714 -0.00101 32 1PX 0.03824 -0.00213 0.00564 -0.01407 0.00985 33 1PY 0.19260 0.01992 -0.01676 -0.02820 -0.00028 34 1PZ -0.04587 -0.00952 0.02485 -0.01697 -0.01471 35 11 H 1S -0.01642 0.00261 0.02524 -0.01507 -0.03321 36 12 H 1S 0.29056 0.04798 -0.01798 -0.01873 0.00152 37 13 H 1S 0.31627 0.53064 0.11953 0.02066 0.02940 38 14 H 1S 0.13661 -0.11394 0.54789 -0.01957 -0.13644 39 15 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 40 1PX 0.00748 0.00453 0.00592 -0.05558 0.02320 41 1PY -0.00417 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0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12905 32 1PX 0.00000 1.03663 33 1PY 0.00000 0.00000 1.07575 34 1PZ 0.00000 0.00000 0.00000 1.00906 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85036 36 12 H 1S 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83579 37 13 H 1S 0.00000 0.84309 38 14 H 1S 0.00000 0.00000 0.83919 39 15 O 1S 0.00000 0.00000 0.00000 1.88315 40 1PX 0.00000 0.00000 0.00000 0.00000 1.71638 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.39324 42 1PZ 0.00000 1.66006 43 16 S 1S 0.00000 0.00000 1.85390 44 1PX 0.00000 0.00000 0.00000 0.99784 45 1PY 0.00000 0.00000 0.00000 0.00000 0.80264 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.80451 47 1D 0 0.00000 0.04955 48 1D+1 0.00000 0.00000 0.05348 49 1D-1 0.00000 0.00000 0.00000 0.07308 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07024 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11764 52 17 O 1S 0.00000 1.88040 53 1PX 0.00000 0.00000 1.36702 54 1PY 0.00000 0.00000 0.00000 1.71277 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61224 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82106 57 19 H 1S 0.00000 0.85104 Gross orbital populations: 1 1 1 C 1S 1.12109 2 1PX 1.02869 3 1PY 1.11188 4 1PZ 1.05137 5 2 C 1S 1.10897 6 1PX 0.97991 7 1PY 0.97831 8 1PZ 0.97857 9 3 C 1S 1.08589 10 1PX 0.93101 11 1PY 0.95029 12 1PZ 0.94755 13 4 C 1S 1.12049 14 1PX 1.10764 15 1PY 1.03563 16 1PZ 1.09416 17 5 H 1S 0.83925 18 6 C 1S 1.10024 19 1PX 0.80923 20 1PY 0.95995 21 1PZ 0.97413 22 7 C 1S 1.13416 23 1PX 1.09518 24 1PY 1.04213 25 1PZ 1.14225 26 8 H 1S 0.83733 27 9 C 1S 1.10952 28 1PX 0.98878 29 1PY 0.95486 30 1PZ 1.04237 31 10 C 1S 1.12905 32 1PX 1.03663 33 1PY 1.07575 34 1PZ 1.00906 35 11 H 1S 0.85036 36 12 H 1S 0.83579 37 13 H 1S 0.84309 38 14 H 1S 0.83919 39 15 O 1S 1.88315 40 1PX 1.71638 41 1PY 1.39324 42 1PZ 1.66006 43 16 S 1S 1.85390 44 1PX 0.99784 45 1PY 0.80264 46 1PZ 0.80451 47 1D 0 0.04955 48 1D+1 0.05348 49 1D-1 0.07308 50 1D+2 0.07024 51 1D-2 0.11764 52 17 O 1S 1.88040 53 1PX 1.36702 54 1PY 1.71277 55 1PZ 1.61224 56 18 H 1S 0.82106 57 19 H 1S 0.85104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.313025 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045753 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914733 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.357919 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839247 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.843553 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.413729 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837330 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095522 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.250496 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850358 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835788 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839194 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652833 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822888 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572440 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821062 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.851041 Mulliken charges: 1 1 C -0.313025 2 C -0.045753 3 C 0.085267 4 C -0.357919 5 H 0.160753 6 C 0.156447 7 C -0.413729 8 H 0.162670 9 C -0.095522 10 C -0.250496 11 H 0.149642 12 H 0.164212 13 H 0.156911 14 H 0.160806 15 O -0.652833 16 S 1.177112 17 O -0.572440 18 H 0.178938 19 H 0.148959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004639 2 C -0.045753 3 C 0.085267 4 C -0.034442 6 C 0.305406 7 C -0.234791 9 C 0.054120 10 C -0.086284 15 O -0.652833 16 S 1.177112 17 O -0.572440 APT charges: 1 1 C -0.313025 2 C -0.045753 3 C 0.085267 4 C -0.357919 5 H 0.160753 6 C 0.156447 7 C -0.413729 8 H 0.162670 9 C -0.095522 10 C -0.250496 11 H 0.149642 12 H 0.164212 13 H 0.156911 14 H 0.160806 15 O -0.652833 16 S 1.177112 17 O -0.572440 18 H 0.178938 19 H 0.148959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004639 2 C -0.045753 3 C 0.085267 4 C -0.034442 6 C 0.305406 7 C -0.234791 9 C 0.054120 10 C -0.086284 15 O -0.652833 16 S 1.177112 17 O -0.572440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1069 Y= -1.5583 Z= 3.1226 Tot= 3.6612 N-N= 3.528825762653D+02 E-N=-6.338398917931D+02 KE=-3.453725103079D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173094 -0.999077 2 O -1.112493 -0.981187 3 O -1.038662 -0.956226 4 O -1.011925 -1.000537 5 O -0.983658 -0.946561 6 O -0.902932 -0.878585 7 O -0.865634 -0.847374 8 O -0.798892 -0.727827 9 O -0.781769 -0.749983 10 O -0.711253 -0.715706 11 O -0.645825 -0.621753 12 O -0.637420 -0.551207 13 O -0.612837 -0.594904 14 O -0.597571 -0.545198 15 O -0.556856 -0.514592 16 O -0.547886 -0.456043 17 O -0.527910 -0.491697 18 O -0.518986 -0.510551 19 O -0.504747 -0.471618 20 O -0.494076 -0.420148 21 O -0.472681 -0.400282 22 O -0.466962 -0.399086 23 O -0.452832 -0.421818 24 O -0.433211 -0.421772 25 O -0.409320 -0.345899 26 O -0.397338 -0.289718 27 O -0.387827 -0.366196 28 O -0.359941 -0.363839 29 O -0.321810 -0.279242 30 V -0.009075 -0.213043 31 V -0.001549 -0.249584 32 V 0.017740 -0.190484 33 V 0.034636 -0.195798 34 V 0.041524 -0.142031 35 V 0.063437 -0.236781 36 V 0.113920 -0.216594 37 V 0.116392 -0.147278 38 V 0.127110 -0.230150 39 V 0.135546 -0.201910 40 V 0.136106 -0.215285 41 V 0.148377 -0.241376 42 V 0.183347 -0.238106 43 V 0.188898 -0.256780 44 V 0.201563 -0.211825 45 V 0.202719 -0.185708 46 V 0.203933 -0.171158 47 V 0.204266 -0.195809 48 V 0.206966 -0.171018 49 V 0.209754 -0.162865 50 V 0.211859 -0.216254 51 V 0.213563 -0.224543 52 V 0.221277 -0.246529 53 V 0.223959 -0.241741 54 V 0.228131 -0.129269 55 V 0.232126 -0.121847 56 V 0.235230 -0.247627 57 V 0.267516 -0.036190 Total kinetic energy from orbitals=-3.453725103079D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.994 8.780 86.529 12.510 11.310 66.944 This type of calculation cannot be archived. IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 12 minutes 39.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 13:15:33 2017.