Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9796. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=180,calcall,phase=(15,17)) pm6 geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=180,44=3,57=2,71=1,101=15,102=17/1,23; 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=180,44=3,71=1,101=15,102=17/23(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=180,44=3,71=1,101=15,102=17/23(-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 -2.54984 -1.12308 0.28704 C -1.5033 -1.39538 -0.52462 C -0.53567 -0.36385 -0.90522 C -0.74493 0.98532 -0.37323 C -1.87981 1.20232 0.52053 C -2.74504 0.20914 0.8271 H 1.20302 0.03224 -2.12353 H -3.27316 -1.89002 0.56337 H -1.34296 -2.39391 -0.92953 C 0.57859 -0.69259 -1.62087 C 0.1696 1.97731 -0.58676 H -2.00454 2.2079 0.92315 H -3.59873 0.37107 1.48122 H 0.13539 2.91969 -0.05329 S 2.08356 -0.27698 0.31051 O 1.87141 -1.36276 1.19994 O 1.76959 1.12921 0.39413 H 0.90005 1.9641 -1.38855 H 0.7784 -1.70614 -1.93732 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 = 180 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 -2.549839 -1.123084 0.287037 2 6 0 -1.503298 -1.395384 -0.524624 3 6 0 -0.535672 -0.363852 -0.905217 4 6 0 -0.744926 0.985321 -0.373226 5 6 0 -1.879811 1.202322 0.520527 6 6 0 -2.745042 0.209142 0.827098 7 1 0 1.203015 0.032243 -2.123534 8 1 0 -3.273164 -1.890024 0.563374 9 1 0 -1.342957 -2.393907 -0.929534 10 6 0 0.578594 -0.692594 -1.620869 11 6 0 0.169599 1.977309 -0.586763 12 1 0 -2.004535 2.207900 0.923153 13 1 0 -3.598730 0.371067 1.481215 14 1 0 0.135389 2.919693 -0.053285 15 16 0 2.083558 -0.276976 0.310512 16 8 0 1.871409 -1.362759 1.199937 17 8 0 1.769589 1.129210 0.394127 18 1 0 0.900054 1.964098 -1.388545 19 1 0 0.778395 -1.706142 -1.937323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352105 0.000000 3 C 2.460645 1.464653 0.000000 4 C 2.852898 2.503159 1.465288 0.000000 5 C 2.431248 2.825275 2.508457 1.460770 0.000000 6 C 1.450723 2.437947 2.865406 2.458393 1.352412 7 H 4.607553 3.452356 2.159681 2.786828 4.226578 8 H 1.089843 2.135611 3.461188 3.941677 3.392031 9 H 2.133448 1.089362 2.184817 3.476536 3.914556 10 C 3.689515 2.455594 1.364484 2.474615 3.770947 11 C 4.215603 3.765303 2.465736 1.366014 2.454950 12 H 3.434742 3.915476 3.480575 2.182181 1.090344 13 H 2.181449 3.396259 3.951897 3.458389 2.137426 14 H 4.865215 4.639757 3.458002 2.149212 2.709180 15 S 4.710076 3.848873 2.888929 3.171942 4.235649 16 O 4.520870 3.789963 3.350153 3.851432 4.594876 17 O 4.872551 4.234320 3.038381 2.632930 3.652320 18 H 4.923416 4.220021 2.777457 2.166757 3.457240 19 H 4.045352 2.701557 2.143305 3.465672 4.643948 6 7 8 9 10 6 C 0.000000 7 H 4.932005 0.000000 8 H 2.180587 5.563341 0.000000 9 H 3.439108 3.714002 2.491660 0.000000 10 C 4.225190 1.080723 4.587025 2.657963 0.000000 11 C 3.690603 2.685683 5.303932 4.638194 2.892237 12 H 2.133685 4.929925 4.304863 5.004674 4.643002 13 H 1.087599 6.013798 2.461901 4.306426 5.310775 14 H 4.052042 3.709868 5.927215 5.584592 3.962621 15 S 4.880425 2.606828 5.600030 4.214275 2.483523 16 O 4.890961 3.665821 5.210552 3.991248 3.174498 17 O 4.627730 2.804097 5.879947 4.883889 2.966083 18 H 4.612556 2.089033 6.006662 4.922804 2.686135 19 H 4.870826 1.799155 4.764707 2.447201 1.080437 11 12 13 14 15 11 C 0.000000 12 H 2.657043 0.000000 13 H 4.588774 2.495365 0.000000 14 H 1.083447 2.457510 4.774288 0.000000 15 S 3.090330 4.823115 5.837714 3.761170 0.000000 16 O 4.152651 5.277230 5.745232 4.787873 1.419510 17 O 2.059462 3.960739 5.529502 2.465079 1.443235 18 H 1.084709 3.720218 5.568871 1.811296 3.051211 19 H 3.970196 5.589879 5.929622 5.036011 2.966265 16 17 18 19 16 O 0.000000 17 O 2.620993 0.000000 18 H 4.325708 2.151987 0.000000 19 H 3.339909 3.802282 3.713034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6292448 0.7951932 0.6877190 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.818497392951 -2.122321184226 0.542421320005 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 -2.840821516115 -2.636893610211 -0.991395682739 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 -1.012273377055 -0.687580632903 -1.710612220832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.407706129266 1.861986842981 -0.705294925672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.552327971586 2.272059303543 0.983653474773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.187377603269 0.395221102884 1.562988705057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.273368883753 0.060930439703 -4.012897693871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.185383548021 -3.571627744581 1.064622570388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.537820938242 -4.523828617598 -1.756564691206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.093384202131 -1.308812981280 -3.062998507284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.320495662411 3.736572490090 -1.108821374910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.788022173784 4.172326328798 1.744506348752 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 -6.800614126200 0.701215006951 2.799090693922 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 0.255848131405 5.517420162103 -0.100694056991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.937354001983 -0.523408785382 0.586782640975 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.536450492617 -2.575241295125 2.267552306716 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.344038577767 2.133897646516 0.744792091576 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 1.700855564808 3.711607318148 -2.623969773188 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 1.470953373208 -3.224141123814 -3.661009900940 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 340.1443156267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478630674002E-02 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.32D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=3.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.54D-06 Max=9.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.29D-07 Max=4.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.13D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.18D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.64D-09 Max=4.11D-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 -- -1.17378 -1.10013 -1.08772 -1.01331 -0.98705 Alpha occ. eigenvalues -- -0.90052 -0.84186 -0.76953 -0.74707 -0.71382 Alpha occ. eigenvalues -- -0.63035 -0.60842 -0.58931 -0.56570 -0.54536 Alpha occ. eigenvalues -- -0.53701 -0.52453 -0.51892 -0.50837 -0.49306 Alpha occ. eigenvalues -- -0.47923 -0.45159 -0.44392 -0.43194 -0.42733 Alpha occ. eigenvalues -- -0.39727 -0.37762 -0.34426 -0.30976 Alpha virt. eigenvalues -- -0.02895 -0.01403 0.01878 0.03527 0.04508 Alpha virt. eigenvalues -- 0.09558 0.10477 0.14371 0.14613 0.16127 Alpha virt. eigenvalues -- 0.17207 0.18682 0.19225 0.19718 0.21052 Alpha virt. eigenvalues -- 0.21158 0.21604 0.21747 0.21822 0.22646 Alpha virt. eigenvalues -- 0.22781 0.22918 0.23682 0.28589 0.29550 Alpha virt. eigenvalues -- 0.30053 0.30744 0.33703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17378 -1.10013 -1.08772 -1.01331 -0.98705 1 1 C 1S 0.01084 0.14245 -0.29311 0.37734 -0.15509 2 1PX 0.00638 0.04216 -0.07635 0.01918 -0.08206 3 1PY 0.00334 0.03666 -0.06904 0.06524 0.08306 4 1PZ -0.00265 -0.01831 0.03268 0.00527 0.08199 5 2 C 1S 0.02410 0.16209 -0.30382 0.15423 -0.36616 6 1PX 0.01082 0.00491 0.01230 -0.15092 -0.04107 7 1PY 0.01043 0.05921 -0.09714 -0.00020 -0.01752 8 1PZ -0.00078 0.01467 -0.03778 0.10253 0.02195 9 3 C 1S 0.06932 0.23551 -0.32850 -0.27199 -0.31455 10 1PX 0.02693 -0.00377 0.05116 -0.15236 -0.03355 11 1PY 0.00566 0.03166 -0.01490 -0.07748 0.18574 12 1PZ 0.00698 0.02213 -0.04519 0.06764 0.06317 13 4 C 1S 0.05048 0.24550 -0.31567 -0.28136 0.28878 14 1PX 0.01981 0.01510 0.04267 -0.16612 -0.02823 15 1PY -0.01342 -0.02890 0.06019 -0.04241 0.19249 16 1PZ -0.00315 -0.00086 -0.01448 0.08933 0.08915 17 5 C 1S 0.01581 0.16900 -0.29803 0.14492 0.38275 18 1PX 0.00769 0.02357 -0.01191 -0.13412 0.02898 19 1PY -0.00540 -0.04699 0.09394 -0.10590 0.01134 20 1PZ -0.00486 -0.02941 0.03849 0.06027 -0.01746 21 6 C 1S 0.00937 0.14180 -0.28738 0.36718 0.18063 22 1PX 0.00565 0.04918 -0.08735 0.03587 0.05417 23 1PY -0.00037 -0.00162 0.00900 -0.04912 0.13272 24 1PZ -0.00337 -0.03474 0.06456 -0.04083 0.00188 25 7 H 1S 0.03472 0.06092 -0.04164 -0.14122 -0.09575 26 8 H 1S 0.00213 0.03984 -0.08666 0.14441 -0.06288 27 9 H 1S 0.00867 0.04924 -0.09367 0.03909 -0.16812 28 10 C 1S 0.06913 0.13057 -0.13901 -0.30974 -0.31084 29 1PX 0.00285 -0.04501 0.07462 0.06608 0.09677 30 1PY 0.01318 0.03542 -0.01579 -0.05921 0.02325 31 1PZ 0.03354 0.03615 -0.04519 -0.04726 -0.04873 32 11 C 1S 0.03380 0.16031 -0.12998 -0.34442 0.31179 33 1PX 0.00232 -0.02025 0.06577 0.04631 -0.08739 34 1PY -0.02517 -0.06564 0.05302 0.08590 -0.02798 35 1PZ 0.00262 0.01117 -0.00792 0.01180 0.04389 36 12 H 1S 0.00449 0.05387 -0.09209 0.03441 0.17763 37 13 H 1S 0.00173 0.03932 -0.08408 0.13903 0.07250 38 14 H 1S 0.00781 0.05353 -0.04386 -0.11993 0.14569 39 15 S 1S 0.62705 0.00267 0.06454 0.03060 -0.00910 40 1PX -0.11201 -0.03582 -0.00047 0.03207 0.01227 41 1PY 0.01450 0.37826 0.25048 0.06778 -0.00120 42 1PZ 0.18879 -0.14298 -0.04133 0.04180 0.03525 43 1D 0 -0.02502 -0.03003 -0.02369 -0.00951 -0.00001 44 1D+1 -0.00990 0.00907 0.00219 -0.00347 -0.00300 45 1D-1 -0.05768 0.05018 0.02566 0.00459 -0.00627 46 1D+2 -0.08450 -0.01118 -0.02251 -0.01641 -0.00268 47 1D-2 -0.00786 -0.03032 -0.01977 -0.00375 -0.00168 48 16 O 1S 0.48535 -0.48953 -0.24901 -0.02453 0.04626 49 1PX 0.02484 -0.03509 -0.01129 0.00772 0.00623 50 1PY 0.22465 -0.10539 -0.03796 0.00754 0.00983 51 1PZ -0.15346 0.10410 0.05319 0.01144 0.00155 52 17 O 1S 0.39977 0.49489 0.37739 0.11773 0.02418 53 1PX 0.03070 0.01501 0.04631 0.05995 -0.02707 54 1PY -0.23593 -0.13719 -0.12215 -0.05472 0.01923 55 1PZ 0.00741 -0.04139 -0.00572 0.03549 -0.00636 56 18 H 1S 0.02123 0.07426 -0.03742 -0.15411 0.09515 57 19 H 1S 0.02390 0.03776 -0.04933 -0.10480 -0.14099 6 7 8 9 10 O O O O O Eigenvalues -- -0.90052 -0.84186 -0.76953 -0.74707 -0.71382 1 1 C 1S 0.30698 0.26879 0.11092 -0.11728 0.20859 2 1PX 0.07480 -0.16441 -0.12784 -0.00203 -0.05335 3 1PY -0.14616 0.06119 0.14379 0.10544 -0.13414 4 1PZ -0.09736 0.13512 0.13144 0.03156 -0.00472 5 2 C 1S 0.27907 -0.20492 -0.29507 0.01418 -0.13579 6 1PX -0.16416 -0.11613 -0.01878 0.12884 -0.20064 7 1PY -0.04899 -0.06631 0.18615 0.07316 -0.05676 8 1PZ 0.09662 0.06636 0.06608 -0.07485 0.12029 9 3 C 1S -0.14484 -0.17346 0.19403 0.15757 -0.14914 10 1PX -0.14248 0.21935 -0.00115 -0.04975 0.10244 11 1PY 0.02543 -0.00892 0.30912 -0.05221 0.14200 12 1PZ 0.09116 -0.13904 0.08430 -0.00942 -0.04672 13 4 C 1S 0.10512 -0.20445 0.22837 -0.10032 0.18037 14 1PX 0.14059 0.17657 0.08215 0.06239 -0.12380 15 1PY 0.13881 0.13106 -0.25423 -0.09052 0.04128 16 1PZ -0.04694 -0.07559 -0.14211 -0.06297 0.10278 17 5 C 1S -0.30128 -0.17363 -0.27980 -0.08065 0.11239 18 1PX 0.13698 -0.14736 0.05449 -0.11492 0.20375 19 1PY 0.06378 -0.04126 -0.17027 -0.07836 0.08664 20 1PZ -0.07475 0.09607 -0.09318 0.06029 -0.12039 21 6 C 1S -0.26019 0.30831 0.09615 0.14164 -0.20729 22 1PX -0.04303 -0.12561 -0.06976 -0.04027 0.07182 23 1PY -0.20577 -0.14764 -0.22737 0.03508 -0.10390 24 1PZ -0.03145 0.04515 -0.02119 0.03920 -0.08376 25 7 H 1S -0.13224 0.21177 -0.07027 -0.10255 0.18896 26 8 H 1S 0.15323 0.17914 0.06073 -0.09171 0.17450 27 9 H 1S 0.11594 -0.07867 -0.25199 -0.00578 -0.07492 28 10 C 1S -0.32922 0.32085 -0.16493 -0.09264 0.24377 29 1PX 0.03256 0.09210 -0.06125 -0.14452 0.13424 30 1PY 0.00124 0.02083 0.14774 0.00096 0.00348 31 1PZ -0.01541 -0.06022 0.08131 0.03514 -0.13125 32 11 C 1S 0.36824 0.26715 -0.15344 0.06925 -0.22568 33 1PX -0.01515 0.09637 -0.04437 0.13073 -0.12304 34 1PY -0.00153 0.05412 -0.17885 0.03903 -0.12271 35 1PZ 0.00382 -0.05472 -0.04579 -0.01546 0.08322 36 12 H 1S -0.12557 -0.06774 -0.24661 -0.05880 0.05887 37 13 H 1S -0.12533 0.19857 0.04920 0.10024 -0.16933 38 14 H 1S 0.16858 0.13221 -0.17776 0.04938 -0.14515 39 15 S 1S -0.03726 0.01757 0.03867 -0.44978 -0.25903 40 1PX 0.01008 -0.02768 -0.00465 -0.02197 -0.01840 41 1PY -0.00074 -0.03385 0.01445 -0.00228 0.00492 42 1PZ 0.03873 -0.06298 0.01108 0.07727 0.00260 43 1D 0 -0.00003 0.00616 -0.00186 -0.00080 -0.00045 44 1D+1 -0.00329 0.00403 -0.00020 -0.00362 0.00064 45 1D-1 -0.00755 -0.00469 0.00194 -0.01280 0.00281 46 1D+2 -0.00142 0.00915 0.00094 -0.00798 -0.00692 47 1D-2 -0.00224 0.00058 -0.00185 -0.00060 0.00069 48 16 O 1S 0.05650 -0.00148 -0.04595 0.43536 0.26146 49 1PX 0.00435 -0.00802 0.00107 -0.03307 -0.02841 50 1PY 0.00293 -0.00809 0.01987 -0.16207 -0.13071 51 1PZ 0.00923 -0.01746 -0.00544 0.15354 0.10046 52 17 O 1S 0.04932 -0.02928 -0.07489 0.45062 0.24090 53 1PX -0.04228 -0.05178 0.01401 -0.08199 -0.00702 54 1PY 0.04197 0.03777 -0.06009 0.27412 0.11813 55 1PZ -0.01646 -0.05877 0.01108 0.00968 0.03947 56 18 H 1S 0.15601 0.19217 -0.07567 0.08845 -0.18253 57 19 H 1S -0.14620 0.15708 -0.17926 -0.06809 0.15314 11 12 13 14 15 O O O O O Eigenvalues -- -0.63035 -0.60842 -0.58931 -0.56570 -0.54536 1 1 C 1S -0.03645 -0.02605 0.18463 0.01301 -0.02520 2 1PX 0.26573 0.09704 -0.10904 -0.02273 -0.09692 3 1PY 0.21069 -0.25766 -0.12586 -0.01910 -0.08718 4 1PZ -0.12521 -0.14489 0.04636 -0.07523 0.01702 5 2 C 1S -0.00343 0.07840 -0.18042 -0.00622 0.00195 6 1PX -0.10242 -0.19494 -0.04251 -0.08585 0.02032 7 1PY 0.22350 -0.19921 0.18581 0.04030 -0.07292 8 1PZ 0.13430 0.07571 0.09989 -0.05298 -0.07071 9 3 C 1S -0.10216 -0.02459 0.20294 0.04837 0.00993 10 1PX -0.13820 0.09643 0.15307 -0.08576 -0.08090 11 1PY 0.06365 0.26475 -0.03358 0.08487 0.08809 12 1PZ 0.10599 0.01011 -0.07201 -0.17785 0.01376 13 4 C 1S -0.09327 -0.02324 -0.20961 -0.00954 0.07211 14 1PX -0.11489 0.16414 -0.11395 -0.10110 -0.06144 15 1PY -0.15503 -0.16889 -0.13388 0.01761 -0.09750 16 1PZ 0.02692 -0.16703 0.06158 -0.20911 -0.01926 17 5 C 1S -0.00093 0.08337 0.17319 0.01203 0.00542 18 1PX -0.02408 -0.22424 0.00243 -0.09443 0.02858 19 1PY -0.27174 0.04460 0.20333 0.04248 -0.00822 20 1PZ -0.06932 0.17320 0.07255 -0.04340 -0.04454 21 6 C 1S -0.04002 -0.02980 -0.19079 -0.01579 -0.00293 22 1PX 0.29765 0.01934 0.13148 -0.02284 -0.07894 23 1PY 0.00351 0.30173 -0.03517 0.05360 0.03641 24 1PZ -0.21099 0.07897 -0.09570 -0.05141 0.04692 25 7 H 1S 0.19557 0.13900 -0.11853 0.09058 0.03065 26 8 H 1S -0.25359 0.03908 0.21282 0.01341 0.08061 27 9 H 1S -0.17323 0.11278 -0.24081 -0.02564 0.07003 28 10 C 1S 0.06847 -0.06250 -0.02932 0.03559 -0.00480 29 1PX 0.25233 0.07686 -0.25336 -0.08444 0.05215 30 1PY 0.02426 0.31797 0.13294 0.11421 -0.03183 31 1PZ -0.15057 0.02375 0.21591 -0.16888 -0.08325 32 11 C 1S 0.06034 -0.05961 0.01427 0.05565 -0.03775 33 1PX 0.22829 0.15655 0.21294 -0.07224 0.08990 34 1PY 0.13498 -0.22537 0.28162 0.11938 -0.03067 35 1PZ -0.10742 -0.20744 -0.00083 -0.21344 -0.02624 36 12 H 1S -0.17837 0.12031 0.24114 0.03075 -0.01810 37 13 H 1S -0.25405 0.03445 -0.20984 -0.01209 0.06716 38 14 H 1S 0.06503 -0.22563 0.17738 0.02929 -0.04465 39 15 S 1S 0.03681 -0.00624 0.02777 -0.01170 0.06737 40 1PX -0.00322 -0.07705 -0.02569 0.41754 0.25228 41 1PY -0.04187 -0.00792 -0.04294 0.19771 -0.31362 42 1PZ -0.08706 -0.10603 0.00180 0.18308 0.02905 43 1D 0 0.00222 -0.00441 0.00352 0.00951 0.02019 44 1D+1 0.00323 0.00285 -0.00046 0.01943 0.01431 45 1D-1 -0.01399 -0.01550 -0.01019 0.01756 -0.05801 46 1D+2 0.00159 0.00336 0.00803 -0.03302 -0.00942 47 1D-2 0.00223 -0.00632 0.00532 0.00258 0.02640 48 16 O 1S -0.00396 0.05498 -0.05974 0.10614 -0.26794 49 1PX 0.00104 -0.05478 -0.00630 0.31641 0.32716 50 1PY -0.01760 -0.06304 0.05425 -0.01596 0.22289 51 1PZ -0.05017 -0.01353 -0.05632 0.27929 -0.36964 52 17 O 1S 0.01108 -0.02237 0.01656 -0.08551 0.28419 53 1PX -0.02776 -0.08500 -0.03602 0.49077 0.06675 54 1PY 0.05708 -0.01695 0.06735 -0.09527 0.50753 55 1PZ -0.10895 -0.15079 -0.02580 0.15250 0.00288 56 18 H 1S 0.19585 0.15514 0.10236 0.10135 0.04439 57 19 H 1S 0.07511 -0.21233 -0.17684 -0.03292 0.04655 16 17 18 19 20 O O O O O Eigenvalues -- -0.53701 -0.52453 -0.51892 -0.50837 -0.49306 1 1 C 1S 0.01399 0.02651 0.04892 -0.05932 0.01033 2 1PX 0.17184 0.22021 0.19509 0.10702 -0.09807 3 1PY 0.01797 0.09635 0.14377 0.01049 0.34592 4 1PZ -0.11369 -0.12691 -0.04791 -0.03340 -0.01587 5 2 C 1S -0.01022 0.06518 -0.01775 0.06127 0.06525 6 1PX -0.17338 -0.07552 -0.09948 -0.05424 0.04530 7 1PY -0.02348 0.41097 0.00947 -0.13215 -0.02520 8 1PZ 0.10769 0.16699 0.13169 0.03303 -0.24053 9 3 C 1S -0.02820 0.05230 -0.04122 0.01894 -0.04842 10 1PX 0.15042 -0.17905 0.25607 0.12507 -0.04715 11 1PY 0.05019 -0.02136 -0.13177 0.08697 -0.13576 12 1PZ -0.11607 0.10339 -0.11625 -0.01626 -0.23841 13 4 C 1S -0.02913 -0.04085 -0.03631 -0.00887 -0.05269 14 1PX 0.15899 0.14241 0.22514 -0.05528 -0.14422 15 1PY 0.07022 0.03837 0.26171 -0.04764 0.24403 16 1PZ -0.06054 -0.07008 -0.01783 0.13292 -0.05299 17 5 C 1S -0.02491 -0.06527 -0.01109 -0.07024 0.04065 18 1PX -0.13933 -0.02173 -0.09766 0.08993 0.05055 19 1PY -0.11621 0.42406 -0.05272 -0.10294 0.18617 20 1PZ 0.08086 0.15953 0.09531 -0.02713 -0.17202 21 6 C 1S 0.02720 -0.03374 0.03497 0.05833 0.02617 22 1PX 0.14670 -0.26414 0.19988 -0.06565 -0.06031 23 1PY 0.10494 -0.06647 -0.02366 0.00332 -0.26930 24 1PZ -0.06100 0.17374 -0.10900 0.09990 -0.22768 25 7 H 1S -0.02340 0.11712 -0.18381 0.22054 0.17041 26 8 H 1S -0.10791 -0.16607 -0.15637 -0.09975 -0.13500 27 9 H 1S -0.03870 -0.28848 -0.06385 0.09648 0.11933 28 10 C 1S 0.06213 0.01707 0.00622 0.03177 -0.02297 29 1PX -0.13166 0.15408 -0.21907 0.04899 -0.06729 30 1PY 0.04240 0.02795 -0.04871 0.45768 0.36530 31 1PZ -0.00162 -0.10730 0.22083 0.04830 -0.06904 32 11 C 1S 0.02626 -0.02422 0.01411 -0.03202 -0.04013 33 1PX -0.11323 -0.09318 -0.18523 -0.12564 -0.01428 34 1PY -0.05667 -0.05409 -0.23385 0.31843 -0.12481 35 1PZ 0.09536 0.08361 0.06479 0.37537 -0.18053 36 12 H 1S -0.05865 0.29919 -0.01261 -0.11417 0.09887 37 13 H 1S -0.08481 0.19964 -0.14847 0.11632 -0.08290 38 14 H 1S 0.01467 -0.00523 -0.11888 0.32768 -0.17206 39 15 S 1S -0.09915 0.00045 0.06200 0.03415 -0.02926 40 1PX -0.11143 0.00991 0.20837 0.05532 -0.11260 41 1PY -0.01751 -0.03848 -0.07587 -0.02450 -0.05397 42 1PZ 0.40435 -0.00809 -0.19498 -0.09255 0.01499 43 1D 0 0.05830 0.00198 -0.03658 -0.00797 0.00348 44 1D+1 -0.02471 0.00048 0.02876 0.01050 -0.01568 45 1D-1 0.03103 -0.00031 -0.02627 0.00679 -0.01937 46 1D+2 0.05484 -0.00020 -0.04374 -0.00533 0.00213 47 1D-2 0.00354 0.00055 -0.00355 0.00178 0.01285 48 16 O 1S -0.19285 -0.02051 0.04004 0.02826 -0.05088 49 1PX -0.05186 0.02190 0.23379 0.05656 -0.13292 50 1PY 0.41330 0.00678 -0.21603 -0.11030 0.09745 51 1PZ 0.10890 -0.04508 -0.16893 -0.05430 -0.09517 52 17 O 1S 0.04943 0.03521 0.06238 0.02129 0.03999 53 1PX -0.17844 -0.01621 0.16716 0.05958 -0.08779 54 1PY 0.09222 0.04516 0.07844 0.04078 0.04626 55 1PZ 0.46746 0.02848 -0.20426 0.00670 -0.01863 56 18 H 1S -0.10963 -0.09929 -0.12176 -0.26609 0.09060 57 19 H 1S -0.01538 0.02481 -0.04244 -0.29012 -0.25565 21 22 23 24 25 O O O O O Eigenvalues -- -0.47923 -0.45159 -0.44392 -0.43194 -0.42733 1 1 C 1S 0.00150 -0.02933 0.01031 0.00479 -0.01735 2 1PX 0.10893 0.28855 0.05596 0.04086 0.04929 3 1PY 0.07857 0.04887 -0.03440 0.20079 -0.24955 4 1PZ 0.30506 -0.07462 0.26163 0.02531 -0.00453 5 2 C 1S 0.03594 -0.00628 0.00981 -0.01276 0.01803 6 1PX 0.25379 -0.19867 0.22404 -0.06366 0.06107 7 1PY -0.10377 -0.14355 -0.04756 -0.21571 0.22445 8 1PZ 0.13482 0.23223 0.11867 -0.01547 0.11082 9 3 C 1S -0.02930 -0.05729 0.01198 -0.00917 -0.01396 10 1PX 0.10311 0.26357 -0.01777 0.07179 -0.01883 11 1PY -0.11016 0.07100 -0.02197 0.22037 -0.28745 12 1PZ 0.19960 -0.04018 0.13571 0.02924 -0.05570 13 4 C 1S -0.03009 0.06448 -0.01049 0.00733 -0.01562 14 1PX 0.13753 -0.26036 0.06147 -0.00535 -0.15748 15 1PY -0.04776 -0.02937 0.02464 -0.19797 0.23267 16 1PZ 0.27396 0.09182 -0.12518 -0.08294 0.14897 17 5 C 1S 0.03722 0.00295 -0.00148 0.00501 0.02433 18 1PX 0.23942 0.25558 -0.03654 0.00081 0.13828 19 1PY 0.03446 0.05577 -0.00544 0.17188 -0.19630 20 1PZ 0.21569 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0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852666 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.829728 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.596827 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621010 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.830012 Mulliken charges: 1 1 C -0.067274 2 C -0.237322 3 C 0.178800 4 C -0.138264 5 C -0.083389 6 C -0.207093 7 H 0.168452 8 H 0.141828 9 H 0.159334 10 C -0.513738 11 C -0.115539 12 H 0.142729 13 H 0.152139 14 H 0.147334 15 S 1.170272 16 O -0.596827 17 O -0.621010 18 H 0.149582 19 H 0.169988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074554 2 C -0.077989 3 C 0.178800 4 C -0.138264 5 C 0.059340 6 C -0.054954 10 C -0.175298 11 C 0.181376 15 S 1.170272 16 O -0.596827 17 O -0.621010 APT charges: 1 1 C -0.067274 2 C -0.237322 3 C 0.178800 4 C -0.138264 5 C -0.083389 6 C -0.207093 7 H 0.168452 8 H 0.141828 9 H 0.159334 10 C -0.513738 11 C -0.115539 12 H 0.142729 13 H 0.152139 14 H 0.147334 15 S 1.170272 16 O -0.596827 17 O -0.621010 18 H 0.149582 19 H 0.169988 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.074554 2 C -0.077989 3 C 0.178800 4 C -0.138264 5 C 0.059340 6 C -0.054954 10 C -0.175298 11 C 0.181376 15 S 1.170272 16 O -0.596827 17 O -0.621010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0597 Y= 1.3180 Z= -2.0641 Tot= 2.4497 N-N= 3.401443156267D+02 E-N=-6.088678538188D+02 KE=-3.439284554243D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173781 -0.905370 2 O -1.100126 -0.948355 3 O -1.087722 -1.032053 4 O -1.013312 -1.018493 5 O -0.987051 -1.005178 6 O -0.900525 -0.910827 7 O -0.841861 -0.860315 8 O -0.769531 -0.776353 9 O -0.747066 -0.644741 10 O -0.713825 -0.695211 11 O -0.630347 -0.622538 12 O -0.608422 -0.580712 13 O -0.589315 -0.608048 14 O -0.565696 -0.445844 15 O -0.545361 -0.397233 16 O -0.537010 -0.417712 17 O -0.524534 -0.526203 18 O -0.518923 -0.456205 19 O -0.508369 -0.527847 20 O -0.493058 -0.484575 21 O -0.479226 -0.443644 22 O -0.451587 -0.432175 23 O -0.443920 -0.340672 24 O -0.431941 -0.335245 25 O -0.427329 -0.390009 26 O -0.397267 -0.392620 27 O -0.377620 -0.371574 28 O -0.344263 -0.278895 29 O -0.309765 -0.347776 30 V -0.028954 -0.303200 31 V -0.014032 -0.147758 32 V 0.018783 -0.117505 33 V 0.035270 -0.274401 34 V 0.045083 -0.226761 35 V 0.095583 -0.211688 36 V 0.104772 -0.054017 37 V 0.143711 -0.217627 38 V 0.146131 -0.212669 39 V 0.161275 -0.228576 40 V 0.172074 -0.199021 41 V 0.186820 -0.216109 42 V 0.192246 -0.205062 43 V 0.197181 -0.214974 44 V 0.210520 -0.219994 45 V 0.211576 -0.236446 46 V 0.216035 -0.252216 47 V 0.217468 -0.246659 48 V 0.218222 -0.243161 49 V 0.226460 -0.221955 50 V 0.227808 -0.214816 51 V 0.229185 -0.232151 52 V 0.236819 -0.243399 53 V 0.285889 -0.059519 54 V 0.295502 -0.120852 55 V 0.300525 -0.095138 56 V 0.307439 -0.101835 57 V 0.337029 -0.040016 Total kinetic energy from orbitals=-3.439284554243D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.218 5.826 121.766 -21.967 -2.597 52.518 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000883 0.000004522 0.000012851 2 6 0.000018375 0.000004047 -0.000009248 3 6 0.000093235 -0.000077972 -0.000092365 4 6 -0.000056235 -0.000048761 0.000025349 5 6 -0.000015140 0.000004589 0.000012762 6 6 -0.000007942 -0.000005906 -0.000004382 7 1 -0.000011394 0.000009799 0.000004401 8 1 -0.000001913 -0.000004898 -0.000008104 9 1 -0.000006429 -0.000002219 0.000003869 10 6 0.001289931 0.000382714 0.001810391 11 6 -0.004572915 0.002549517 -0.002820922 12 1 -0.000002312 -0.000006473 0.000004982 13 1 0.000001015 0.000006343 0.000003783 14 1 0.000005033 -0.000008143 -0.000011813 15 16 -0.001358713 -0.000380744 -0.001751111 16 8 -0.000001487 0.000004458 0.000003122 17 8 0.004616666 -0.002436463 0.002831926 18 1 0.000032221 0.000004532 -0.000016049 19 1 -0.000021112 0.000001057 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616666 RMS 0.001190736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2699 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 -2.592080 -1.112965 0.266024 2 6 0 -1.544091 -1.385639 -0.545296 3 6 0 -0.576206 -0.354832 -0.921659 4 6 0 -0.784794 0.990843 -0.390767 5 6 0 -1.919227 1.210868 0.499693 6 6 0 -2.786911 0.218064 0.805505 7 1 0 1.162159 0.040130 -2.143862 8 1 0 -3.315764 -1.880215 0.540740 9 1 0 -1.384323 -2.383998 -0.950585 10 6 0 0.548786 -0.684300 -1.626797 11 6 0 0.143681 1.977962 -0.595096 12 1 0 -2.044129 2.216556 0.901873 13 1 0 -3.641252 0.381850 1.458151 14 1 0 0.114081 2.916596 -0.053898 15 16 0 2.035580 -0.267616 0.282499 16 8 0 1.827297 -1.350902 1.177930 17 8 0 1.712026 1.141982 0.366221 18 1 0 0.856255 1.973501 -1.414042 19 1 0 0.748919 -1.698788 -1.940125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353098 0.000000 3 C 2.459493 1.463220 0.000000 4 C 2.850205 2.499616 1.461574 0.000000 5 C 2.430541 2.823929 2.505068 1.458858 0.000000 6 C 1.449357 2.437443 2.863306 2.456975 1.353535 7 H 4.607765 3.451380 2.161409 2.787082 4.225393 8 H 1.089889 2.136095 3.459853 3.939097 3.392166 9 H 2.134091 1.089269 2.184354 3.473094 3.913118 10 C 3.692095 2.457978 1.367982 2.472309 3.768913 11 C 4.216604 3.763624 2.463089 1.370481 2.458167 12 H 3.433695 3.914095 3.477370 2.181562 1.090302 13 H 2.180917 3.396454 3.949773 3.456693 2.138056 14 H 4.864466 4.636835 3.454237 2.151739 2.711147 15 S 4.704267 3.840478 2.877330 3.160936 4.227716 16 O 4.518748 3.786419 3.343240 3.842863 4.589020 17 O 4.860057 4.221615 3.022432 2.613424 3.634358 18 H 4.923405 4.219029 2.777683 2.169274 3.456485 19 H 4.046302 2.702129 2.144631 3.462210 4.640884 6 7 8 9 10 6 C 0.000000 7 H 4.932097 0.000000 8 H 2.180036 5.562967 0.000000 9 H 3.438289 3.712799 2.491649 0.000000 10 C 4.225782 1.080917 4.589464 2.661418 0.000000 11 C 3.694224 2.681635 5.305036 4.635500 2.883774 12 H 2.134241 4.928855 4.304765 5.003203 4.640295 13 H 1.087507 6.013654 2.462625 4.306467 5.311309 14 H 4.054184 3.706815 5.926789 5.580821 3.953408 15 S 4.875022 2.597075 5.595002 4.206579 2.455524 16 O 4.887870 3.662196 5.209343 3.989031 3.153640 17 O 4.613787 2.795881 5.868799 4.873796 2.942882 18 H 4.613091 2.089053 6.006500 4.921665 2.683973 19 H 4.869794 1.798919 4.765422 2.449371 1.080469 11 12 13 14 15 11 C 0.000000 12 H 2.661645 0.000000 13 H 4.592289 2.495275 0.000000 14 H 1.083885 2.461996 4.776376 0.000000 15 S 3.064649 4.816509 5.833557 3.734237 0.000000 16 O 4.130317 5.271707 5.743342 4.760677 1.420805 17 O 2.020569 3.943390 5.516130 2.424703 1.448676 18 H 1.085566 3.719511 5.568700 1.813902 3.048223 19 H 3.961553 5.586410 5.928822 5.026195 2.940035 16 17 18 19 16 O 0.000000 17 O 2.624239 0.000000 18 H 4.325841 2.143153 0.000000 19 H 3.317558 3.783752 3.711333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6385723 0.7989313 0.6900101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5424908922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.079138 0.016587 -0.038201 Rot= 1.000000 -0.000019 0.000041 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.458089825679E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=4.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.29D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.26D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.56D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=4.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082686 0.000177810 0.000045440 2 6 0.000202810 0.000115887 -0.000115277 3 6 -0.000090402 0.000067384 0.000344590 4 6 -0.000198203 -0.000583772 0.000244018 5 6 0.000264486 0.000035042 -0.000121537 6 6 -0.000038660 -0.000135108 -0.000094394 7 1 -0.000077690 -0.000045278 -0.000026208 8 1 -0.000002108 0.000000160 -0.000017823 9 1 -0.000001043 0.000004031 0.000002488 10 6 0.002421864 0.000385600 0.002771084 11 6 -0.002946225 0.002024738 -0.001964123 12 1 0.000011448 -0.000009069 0.000001580 13 1 0.000002753 0.000015354 -0.000008851 14 1 0.000073502 -0.000059891 0.000048237 15 16 -0.002327351 -0.000651486 -0.003121825 16 8 -0.000185739 0.000218613 -0.000133733 17 8 0.003061236 -0.001623848 0.002081395 18 1 -0.000109153 0.000062486 -0.000001247 19 1 0.000021161 0.000001347 0.000066188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121825 RMS 0.001052928 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 = 0.000005583 at pt -1 Maximum DWI gradient std dev = 0.068197728 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591881 -1.113702 0.266086 2 6 0 -1.544565 -1.386105 -0.545110 3 6 0 -0.575964 -0.355209 -0.923091 4 6 0 -0.786450 0.993348 -0.392549 5 6 0 -1.921041 1.210952 0.500457 6 6 0 -2.787106 0.218104 0.806189 7 1 0 1.163978 0.041543 -2.140321 8 1 0 -3.315635 -1.880702 0.541309 9 1 0 -1.384571 -2.384548 -0.950329 10 6 0 0.546062 -0.683385 -1.629059 11 6 0 0.125057 1.988056 -0.607939 12 1 0 -2.045684 2.216618 0.902963 13 1 0 -3.641228 0.380693 1.459604 14 1 0 0.096610 2.926867 -0.068221 15 16 0 2.037093 -0.269317 0.284110 16 8 0 1.828112 -1.352427 1.178558 17 8 0 1.728322 1.137065 0.375371 18 1 0 0.854794 1.975306 -1.410694 19 1 0 0.746324 -1.697551 -1.944397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352448 0.000000 3 C 2.460362 1.464174 0.000000 4 C 2.851849 2.501961 1.464373 0.000000 5 C 2.430838 2.824828 2.507705 1.460174 0.000000 6 C 1.450356 2.437911 2.865005 2.457764 1.352512 7 H 4.607805 3.452402 2.160198 2.786541 4.225940 8 H 1.089888 2.135795 3.460837 3.940689 3.391885 9 H 2.133615 1.089353 2.184675 3.475493 3.914103 10 C 3.690994 2.457535 1.365661 2.473050 3.769608 11 C 4.215042 3.765176 2.466099 1.366266 2.453355 12 H 3.434381 3.915054 3.479777 2.181836 1.090371 13 H 2.181474 3.396535 3.951536 3.457684 2.137368 14 H 4.864765 4.639246 3.457627 2.150228 2.708998 15 S 4.705392 3.842277 2.879718 3.166162 4.231409 16 O 4.519506 3.787759 3.345288 3.847983 4.592045 17 O 4.872582 4.233847 3.036877 2.633332 3.652254 18 H 4.922716 4.219626 2.777792 2.166689 3.455719 19 H 4.046076 2.702438 2.143219 3.463895 4.642363 6 7 8 9 10 6 C 0.000000 7 H 4.931953 0.000000 8 H 2.180479 5.563551 0.000000 9 H 3.438933 3.714445 2.491556 0.000000 10 C 4.225296 1.081078 4.588765 2.661198 0.000000 11 C 3.689605 2.686348 5.303435 4.638521 2.890766 12 H 2.133806 4.928941 4.304834 5.004247 4.640937 13 H 1.087617 6.013692 2.462353 4.306604 5.310885 14 H 4.051889 3.709174 5.926859 5.584187 3.958806 15 S 4.876787 2.595541 5.595928 4.207830 2.460659 16 O 4.889322 3.660490 5.209923 3.989833 3.158161 17 O 4.628087 2.801314 5.880132 4.883579 2.954575 18 H 4.611482 2.089830 6.005963 4.922908 2.685449 19 H 4.870379 1.799241 4.765688 2.449663 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.654653 0.000000 13 H 4.587293 2.495242 0.000000 14 H 1.083269 2.457046 4.773750 0.000000 15 S 3.089881 4.819949 5.835035 3.755689 0.000000 16 O 4.153408 5.274497 5.744247 4.781727 1.420154 17 O 2.064351 3.960670 5.529895 2.462245 1.442767 18 H 1.084940 3.718066 5.567371 1.811780 3.050987 19 H 3.969357 5.587798 5.929328 5.032634 2.944857 16 17 18 19 16 O 0.000000 17 O 2.617753 0.000000 18 H 4.327283 2.157714 0.000000 19 H 3.322984 3.792188 3.713016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6332510 0.7968303 0.6883326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2755493700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000224 0.000142 -0.000088 Rot= 1.000000 0.000024 -0.000008 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.491639724919E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033310 -0.000048022 -0.000104780 2 6 0.000112484 -0.000007822 0.000013297 3 6 0.000331318 -0.000035322 0.000293308 4 6 -0.000393546 0.000413001 -0.000270673 5 6 -0.000268664 0.000026253 0.000211641 6 6 -0.000080861 -0.000041697 0.000075384 7 1 0.000063554 0.000014106 0.000117781 8 1 -0.000003690 -0.000001815 -0.000019646 9 1 0.000009072 0.000000412 -0.000003778 10 6 0.000789257 0.000161394 0.001154603 11 6 -0.003110906 0.001891732 -0.002136171 12 1 -0.000020844 -0.000001569 0.000031456 13 1 -0.000006191 -0.000020763 0.000012858 14 1 -0.000335078 0.000182929 -0.000248573 15 16 -0.000732376 -0.001639377 -0.001476431 16 8 -0.000099348 -0.000207343 -0.000038781 17 8 0.003684914 -0.000782624 0.002227223 18 1 -0.000085394 0.000086821 0.000037763 19 1 0.000112987 0.000009706 0.000123520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684914 RMS 0.000892844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000034935 Magnitude of corrector gradient = 0.0068640349 Magnitude of analytic gradient = 0.0067408233 Magnitude of difference = 0.0002639325 Angle between gradients (degrees)= 1.9661 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 3 Maximum DWI gradient std dev = 0.005449051 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 = 0.13933 NET REACTION COORDINATE UP TO THIS POINT = 0.13933 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591497 -1.114549 0.265169 2 6 0 -1.543856 -1.386415 -0.544409 3 6 0 -0.573617 -0.355365 -0.921958 4 6 0 -0.788972 0.997611 -0.394932 5 6 0 -1.923965 1.211268 0.501927 6 6 0 -2.787623 0.217842 0.807053 7 1 0 1.169269 0.043072 -2.132065 8 1 0 -3.316082 -1.881159 0.539338 9 1 0 -1.383297 -2.384648 -0.950233 10 6 0 0.546416 -0.682667 -1.626666 11 6 0 0.103744 2.000446 -0.622299 12 1 0 -2.048415 2.216559 0.905663 13 1 0 -3.641468 0.377990 1.461681 14 1 0 0.069676 2.942808 -0.090051 15 16 0 2.037398 -0.272609 0.283231 16 8 0 1.827739 -1.354362 1.178565 17 8 0 1.746915 1.132394 0.385467 18 1 0 0.854735 1.978242 -1.405318 19 1 0 0.751049 -1.697150 -1.939271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351622 0.000000 3 C 2.461194 1.465255 0.000000 4 C 2.854129 2.505150 1.467882 0.000000 5 C 2.431271 2.826174 2.511021 1.462264 0.000000 6 C 1.451678 2.438657 2.867031 2.459149 1.351259 7 H 4.607622 3.453278 2.158880 2.786302 4.227374 8 H 1.089900 2.135431 3.461871 3.942901 3.391533 9 H 2.133097 1.089468 2.185034 3.478687 3.915572 10 C 3.689453 2.456782 1.363163 2.474624 3.771032 11 C 4.213683 3.767158 2.469506 1.361732 2.449141 12 H 3.435324 3.916467 3.482818 2.182563 1.090459 13 H 2.182144 3.396690 3.953638 3.459433 2.136655 14 H 4.865200 4.642424 3.461768 2.148027 2.706155 15 S 4.704876 3.840694 2.876930 3.172023 4.235813 16 O 4.519010 3.786465 3.343157 3.854198 4.595169 17 O 4.887234 4.247146 3.050845 2.656673 3.673575 18 H 4.922641 4.220819 2.778407 2.164321 3.456444 19 H 4.046182 2.703475 2.142440 3.466753 4.644786 6 7 8 9 10 6 C 0.000000 7 H 4.932135 0.000000 8 H 2.180996 5.563941 0.000000 9 H 3.439933 3.715662 2.491582 0.000000 10 C 4.224893 1.081698 4.587684 2.660469 0.000000 11 C 3.685204 2.691849 5.302025 4.641970 2.898932 12 H 2.133313 4.930043 4.304935 5.005781 4.642343 13 H 1.087767 6.014181 2.461778 4.306836 5.310485 14 H 4.048999 3.713138 5.927069 5.588634 3.966426 15 S 4.878089 2.585915 5.595782 4.205151 2.457413 16 O 4.889929 3.653310 5.210088 3.987985 3.156308 17 O 4.645017 2.803259 5.893991 4.894069 2.963836 18 H 4.610896 2.090926 6.006028 4.924499 2.687841 19 H 4.871517 1.800125 4.766436 2.450771 1.081097 11 12 13 14 15 11 C 0.000000 12 H 2.648237 0.000000 13 H 4.582788 2.495457 0.000000 14 H 1.082818 2.450550 4.770613 0.000000 15 S 3.118618 4.824650 5.836226 3.788162 0.000000 16 O 4.179713 5.277359 5.743990 4.813091 1.419778 17 O 2.114028 3.981275 5.546353 2.513334 1.438355 18 H 1.085173 3.718294 5.567434 1.810147 3.052248 19 H 3.978144 5.589969 5.930167 5.041139 2.936584 16 17 18 19 16 O 0.000000 17 O 2.611416 0.000000 18 H 4.327752 2.172178 0.000000 19 H 3.316273 3.795059 3.715421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6283067 0.7951613 0.6864456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0046489700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000201 0.000201 0.000006 Rot= 1.000000 0.000053 0.000024 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539283638642E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.79D-07 Max=4.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.08D-07 Max=9.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.15D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=3.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075841 0.000012024 0.000008759 2 6 0.000335038 0.000008188 0.000021904 3 6 -0.000237703 0.000393978 0.000555066 4 6 -0.001161711 0.000190001 -0.000340874 5 6 -0.000280035 0.000198869 -0.000040153 6 6 -0.000216359 -0.000389725 0.000166443 7 1 -0.000026225 -0.000019103 0.000047155 8 1 -0.000002493 -0.000008356 -0.000026042 9 1 0.000025581 0.000000445 0.000012600 10 6 0.000222221 0.000050010 -0.000276596 11 6 -0.002205208 0.001953327 -0.002378572 12 1 -0.000049417 -0.000006711 0.000041059 13 1 0.000011621 -0.000052482 0.000037651 14 1 -0.000562646 0.000323719 -0.000475377 15 16 0.000799239 -0.001996088 0.000379882 16 8 -0.000059048 -0.000675534 0.000035796 17 8 0.003938871 -0.000219843 0.002041322 18 1 -0.000438860 0.000213073 0.000210826 19 1 -0.000017025 0.000024209 -0.000020847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938871 RMS 0.000867077 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 = 0.000007127 at pt 65 Maximum DWI gradient std dev = 0.092542097 at pt 63 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591565 -1.114438 0.265214 2 6 0 -1.543686 -1.386258 -0.544461 3 6 0 -0.573786 -0.355082 -0.921491 4 6 0 -0.789424 0.997341 -0.394952 5 6 0 -1.923927 1.211280 0.501733 6 6 0 -2.787706 0.217619 0.807050 7 1 0 1.168690 0.043181 -2.132776 8 1 0 -3.316020 -1.881233 0.539226 9 1 0 -1.383088 -2.384490 -0.950207 10 6 0 0.547252 -0.682499 -1.625894 11 6 0 0.104493 2.000203 -0.622106 12 1 0 -2.048464 2.216450 0.905721 13 1 0 -3.641369 0.377879 1.461844 14 1 0 0.067487 2.943611 -0.091671 15 16 0 2.037205 -0.272940 0.282895 16 8 0 1.827651 -1.354557 1.178571 17 8 0 1.746907 1.133081 0.385427 18 1 0 0.852486 1.980060 -1.406760 19 1 0 0.751252 -1.696960 -1.938829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351854 0.000000 3 C 2.460960 1.464985 0.000000 4 C 2.853619 2.504557 1.467239 0.000000 5 C 2.431183 2.826006 2.510366 1.461818 0.000000 6 C 1.451356 2.438563 2.866580 2.458843 1.351553 7 H 4.607598 3.452974 2.159178 2.786515 4.227219 8 H 1.089905 2.135543 3.461601 3.942406 3.391603 9 H 2.133236 1.089445 2.185016 3.478150 3.915381 10 C 3.689856 2.456990 1.363860 2.474628 3.770932 11 C 4.213912 3.767047 2.469222 1.362505 2.449470 12 H 3.435116 3.916291 3.482263 2.182466 1.090450 13 H 2.181977 3.396721 3.953174 3.459048 2.136815 14 H 4.864739 4.642054 3.461388 2.148079 2.705334 15 S 4.704672 3.840153 2.876554 3.172211 4.235725 16 O 4.518998 3.786259 3.343069 3.854411 4.595212 17 O 4.887548 4.247324 3.050946 2.657140 3.673508 18 H 4.922692 4.221054 2.778961 2.164569 3.455696 19 H 4.046179 2.703246 2.142741 3.466481 4.644436 6 7 8 9 10 6 C 0.000000 7 H 4.932148 0.000000 8 H 2.180831 5.563775 0.000000 9 H 3.439749 3.715324 2.491566 0.000000 10 C 4.225089 1.081539 4.587982 2.660741 0.000000 11 C 3.685772 2.691574 5.302278 4.641776 2.898364 12 H 2.133434 4.930075 4.304884 5.005582 4.642276 13 H 1.087740 6.014149 2.461842 4.306798 5.310657 14 H 4.048563 3.713656 5.926658 5.588373 3.966445 15 S 4.878028 2.586448 5.595474 4.204472 2.455844 16 O 4.889917 3.654165 5.209943 3.987644 3.155330 17 O 4.645272 2.804204 5.894317 4.894292 2.963261 18 H 4.610657 2.092506 6.006071 4.924990 2.688942 19 H 4.871313 1.799989 4.766279 2.450608 1.081052 11 12 13 14 15 11 C 0.000000 12 H 2.648820 0.000000 13 H 4.583260 2.495388 0.000000 14 H 1.082936 2.449654 4.769906 0.000000 15 S 3.117945 4.824693 5.836068 3.790288 0.000000 16 O 4.179249 5.277386 5.743845 4.815178 1.419874 17 O 2.112947 3.981109 5.546397 2.515172 1.439333 18 H 1.084242 3.717386 5.566921 1.809451 3.055242 19 H 3.977570 5.589691 5.929980 5.041271 2.935568 16 17 18 19 16 O 0.000000 17 O 2.612267 0.000000 18 H 4.330653 2.174695 0.000000 19 H 3.315728 3.795078 3.716694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6284414 0.7952346 0.6864411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0037207227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000047 0.000032 -0.000035 Rot= 1.000000 0.000007 -0.000004 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539317551909E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043300 -0.000143261 -0.000122681 2 6 0.000167929 -0.000014245 0.000154995 3 6 0.000263198 0.000095188 0.000216095 4 6 -0.000538723 0.000667851 -0.000407032 5 6 -0.000543132 0.000069322 0.000133971 6 6 -0.000106918 -0.000123904 0.000163158 7 1 0.000039332 0.000018989 0.000069949 8 1 -0.000004351 -0.000011141 -0.000028914 9 1 0.000028306 0.000001384 0.000009168 10 6 -0.000195918 0.000162645 0.000008364 11 6 -0.003043215 0.001796471 -0.002164396 12 1 -0.000047654 -0.000002173 0.000032546 13 1 0.000002724 -0.000045263 0.000039869 14 1 -0.000399378 0.000227164 -0.000338334 15 16 0.000620375 -0.001402279 0.000262485 16 8 -0.000087770 -0.000617619 0.000025341 17 8 0.003819510 -0.000751252 0.001877331 18 1 -0.000032290 0.000060751 0.000048425 19 1 0.000014673 0.000011372 0.000019663 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819510 RMS 0.000843576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001265 Magnitude of corrector gradient = 0.0063622323 Magnitude of analytic gradient = 0.0063688583 Magnitude of difference = 0.0000471197 Angle between gradients (degrees)= 0.4199 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006175 at pt 68 Maximum DWI gradient std dev = 0.115739402 at pt 38 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 = 0.26606 NET REACTION COORDINATE UP TO THIS POINT = 0.40539 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591248 -1.115594 0.264631 2 6 0 -1.542624 -1.386452 -0.543188 3 6 0 -0.572515 -0.354311 -0.920715 4 6 0 -0.793096 1.001963 -0.397708 5 6 0 -1.927936 1.211817 0.502349 6 6 0 -2.788485 0.216740 0.808206 7 1 0 1.170975 0.044948 -2.128205 8 1 0 -3.316187 -1.882358 0.537404 9 1 0 -1.380604 -2.384553 -0.948961 10 6 0 0.543777 -0.681194 -1.628566 11 6 0 0.084491 2.011817 -0.636485 12 1 0 -2.052932 2.216450 0.907679 13 1 0 -3.641146 0.374120 1.465202 14 1 0 0.037004 2.961372 -0.118272 15 16 0 2.039865 -0.276066 0.285163 16 8 0 1.827349 -1.358096 1.178762 17 8 0 1.765954 1.129179 0.394087 18 1 0 0.850718 1.983754 -1.402648 19 1 0 0.749735 -1.695644 -1.940811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351129 0.000000 3 C 2.461682 1.465930 0.000000 4 C 2.855888 2.507486 1.470263 0.000000 5 C 2.431735 2.827122 2.512973 1.463559 0.000000 6 C 1.452409 2.438988 2.868064 2.460159 1.350656 7 H 4.607260 3.453231 2.158055 2.787126 4.229024 8 H 1.089894 2.135212 3.462480 3.944583 3.391517 9 H 2.132773 1.089545 2.185334 3.481026 3.916599 10 C 3.687992 2.455301 1.361623 2.476946 3.772752 11 C 4.213347 3.768878 2.472045 1.359036 2.446795 12 H 3.435959 3.917440 3.484749 2.183163 1.090507 13 H 2.182408 3.396622 3.954707 3.460637 2.136331 14 H 4.865797 4.645358 3.465427 2.146260 2.703166 15 S 4.706638 3.841009 2.878332 3.182034 4.243161 16 O 4.518677 3.784525 3.342863 3.862883 4.600452 17 O 4.903160 4.260701 3.065597 2.681764 3.696400 18 H 4.922694 4.221972 2.779281 2.162393 3.456273 19 H 4.045071 2.702565 2.141989 3.469666 4.646750 6 7 8 9 10 6 C 0.000000 7 H 4.932479 0.000000 8 H 2.181288 5.563686 0.000000 9 H 3.440421 3.715326 2.491578 0.000000 10 C 4.224704 1.081803 4.586235 2.658296 0.000000 11 C 3.682856 2.697081 5.301625 4.644590 2.906454 12 H 2.133020 4.932098 4.305014 5.006832 4.644544 13 H 1.087861 6.014768 2.461322 4.306799 5.310243 14 H 4.046573 3.719038 5.927523 5.592725 3.975688 15 S 4.881537 2.585027 5.597419 4.203379 2.462675 16 O 4.891150 3.651765 5.209814 3.983941 3.160197 17 O 4.663363 2.809183 5.909150 4.904174 2.976960 18 H 4.610208 2.094747 6.006141 4.926128 2.692063 19 H 4.871685 1.800617 4.765305 2.448817 1.081214 11 12 13 14 15 11 C 0.000000 12 H 2.644787 0.000000 13 H 4.580340 2.495483 0.000000 14 H 1.082799 2.444447 4.767604 0.000000 15 S 3.147591 4.832303 5.838589 3.828213 0.000000 16 O 4.205827 5.282750 5.743436 4.852364 1.419320 17 O 2.160658 4.003727 5.563643 2.570741 1.435829 18 H 1.083927 3.717922 5.567075 1.807619 3.060975 19 H 3.986111 5.592256 5.929982 5.051478 2.938469 16 17 18 19 16 O 0.000000 17 O 2.608835 0.000000 18 H 4.334218 2.190025 0.000000 19 H 3.317669 3.803167 3.719918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6216538 0.7927258 0.6841085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6615448540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000354 0.000227 -0.000159 Rot= 1.000000 0.000058 -0.000002 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.588500174513E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.30D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.71D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.01D-07 Max=9.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.98D-08 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025144 -0.000161303 -0.000010480 2 6 0.000190168 -0.000027369 0.000192922 3 6 -0.000009855 0.000251825 0.000119598 4 6 -0.000755408 0.000614404 -0.000432733 5 6 -0.000602828 0.000116713 -0.000005930 6 6 -0.000158323 -0.000210903 0.000185850 7 1 -0.000003607 0.000015786 0.000031810 8 1 0.000002502 -0.000016820 -0.000014565 9 1 0.000034088 -0.000001706 0.000023553 10 6 -0.000713719 0.000231934 -0.000838566 11 6 -0.002857650 0.001805142 -0.002217602 12 1 -0.000064446 -0.000001331 0.000018701 13 1 0.000008231 -0.000051667 0.000043089 14 1 -0.000441416 0.000172836 -0.000430777 15 16 0.001551409 -0.001305084 0.001554094 16 8 -0.000022860 -0.000844283 0.000066741 17 8 0.004002808 -0.000712803 0.001722250 18 1 -0.000121046 0.000096268 0.000075145 19 1 -0.000063191 0.000028361 -0.000083100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004002808 RMS 0.000904259 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 = 0.000001036 at pt 12 Maximum DWI gradient std dev = 0.025121319 at pt 14 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 = 0.26842 NET REACTION COORDINATE UP TO THIS POINT = 0.67381 # 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 -2.590898 -1.116904 0.264698 2 6 0 -1.541768 -1.386663 -0.541763 3 6 0 -0.572409 -0.353141 -0.920940 4 6 0 -0.797205 1.006301 -0.400609 5 6 0 -1.932272 1.212428 0.502313 6 6 0 -2.789421 0.215743 0.809372 7 1 0 1.171064 0.047283 -2.126191 8 1 0 -3.315729 -1.883900 0.536996 9 1 0 -1.377972 -2.384778 -0.947006 10 6 0 0.537533 -0.679300 -1.635112 11 6 0 0.065945 2.022257 -0.650233 12 1 0 -2.058097 2.216626 0.908560 13 1 0 -3.640941 0.370448 1.468626 14 1 0 0.006753 2.978063 -0.145370 15 16 0 2.044114 -0.278802 0.289701 16 8 0 1.827391 -1.362354 1.179223 17 8 0 1.784660 1.125666 0.401689 18 1 0 0.847631 1.987902 -1.399823 19 1 0 0.743901 -1.693303 -1.948694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350491 0.000000 3 C 2.462391 1.466833 0.000000 4 C 2.857966 2.510095 1.472875 0.000000 5 C 2.432291 2.828049 2.515131 1.464969 0.000000 6 C 1.453283 2.439244 2.869278 2.461293 1.349952 7 H 4.606956 3.453414 2.157004 2.787728 4.230519 8 H 1.089866 2.134924 3.463322 3.946559 3.391520 9 H 2.132351 1.089626 2.185671 3.483569 3.917610 10 C 3.686171 2.453419 1.359556 2.479268 3.774541 11 C 4.213105 3.770576 2.474530 1.356285 2.444802 12 H 3.436693 3.918383 3.486839 2.183726 1.090542 13 H 2.182716 3.396415 3.955944 3.461963 2.135941 14 H 4.866693 4.648212 3.468985 2.144607 2.701255 15 S 4.710242 3.844117 2.883985 3.193917 4.252131 16 O 4.518615 3.783333 3.344882 3.872324 4.606818 17 O 4.918678 4.273993 3.080907 2.706280 3.719305 18 H 4.922798 4.222935 2.779627 2.160429 3.456493 19 H 4.043789 2.701437 2.141258 3.472670 4.648937 6 7 8 9 10 6 C 0.000000 7 H 4.932682 0.000000 8 H 2.181672 5.563573 0.000000 9 H 3.440896 3.715236 2.491594 0.000000 10 C 4.224362 1.081870 4.584402 2.655429 0.000000 11 C 3.680633 2.701899 5.301254 4.647035 2.913897 12 H 2.132653 4.933887 4.305115 5.007855 4.646929 13 H 1.087950 6.015192 2.460850 4.306690 5.309878 14 H 4.044816 3.724076 5.928169 5.596440 3.984641 15 S 4.886481 2.589417 5.600483 4.204195 2.476912 16 O 4.893070 3.652889 5.209236 3.980019 3.170296 17 O 4.681493 2.815952 5.923661 4.913698 2.993624 18 H 4.609690 2.097194 6.006304 4.927340 2.695457 19 H 4.871935 1.801004 4.763987 2.446193 1.081260 11 12 13 14 15 11 C 0.000000 12 H 2.641812 0.000000 13 H 4.578105 2.495485 0.000000 14 H 1.082568 2.440114 4.765534 0.000000 15 S 3.176713 4.841310 5.842195 3.866173 0.000000 16 O 4.231453 5.289553 5.743606 4.889630 1.418557 17 O 2.205538 4.026647 5.580847 2.625185 1.432616 18 H 1.083558 3.718091 5.566995 1.805864 3.069855 19 H 3.993872 5.594876 5.929923 5.061326 2.949878 16 17 18 19 16 O 0.000000 17 O 2.607034 0.000000 18 H 4.340003 2.206110 0.000000 19 H 3.326762 3.814979 3.723344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6139031 0.7896465 0.6815773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2848941363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000428 0.000230 -0.000258 Rot= 1.000000 0.000054 -0.000022 -0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639969976186E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.96D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.25D-08 Max=8.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.78D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.66D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032585 -0.000184710 0.000094305 2 6 0.000164080 -0.000023928 0.000203153 3 6 -0.000183086 0.000301064 -0.000016809 4 6 -0.000834611 0.000563775 -0.000470330 5 6 -0.000673325 0.000128630 -0.000097193 6 6 -0.000190452 -0.000229344 0.000187379 7 1 -0.000037622 0.000017716 0.000005585 8 1 0.000011317 -0.000023453 0.000004723 9 1 0.000035906 -0.000003255 0.000031298 10 6 -0.001033204 0.000357310 -0.001306113 11 6 -0.002735544 0.001698472 -0.002200304 12 1 -0.000075189 0.000001390 0.000006102 13 1 0.000006331 -0.000051070 0.000044589 14 1 -0.000436355 0.000167843 -0.000432072 15 16 0.002107650 -0.001278069 0.002321816 16 8 0.000042674 -0.000989955 0.000125893 17 8 0.004053104 -0.000594354 0.001582698 18 1 -0.000146241 0.000098061 0.000063764 19 1 -0.000108020 0.000043877 -0.000148485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053104 RMS 0.000959054 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 = 0.000000870 at pt 14 Maximum DWI gradient std dev = 0.017098747 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 0.94312 # 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 -2.590472 -1.118321 0.265359 2 6 0 -1.541121 -1.386835 -0.540338 3 6 0 -0.573198 -0.351699 -0.921879 4 6 0 -0.801698 1.010316 -0.403663 5 6 0 -1.936891 1.213080 0.501735 6 6 0 -2.790541 0.214676 0.810513 7 1 0 1.169493 0.050390 -2.125911 8 1 0 -3.314594 -1.885838 0.537944 9 1 0 -1.375344 -2.385058 -0.944687 10 6 0 0.529943 -0.676716 -1.643624 11 6 0 0.048592 2.031697 -0.663375 12 1 0 -2.063827 2.216960 0.908488 13 1 0 -3.640882 0.366930 1.471977 14 1 0 -0.022531 2.993507 -0.171985 15 16 0 2.049254 -0.281395 0.295496 16 8 0 1.827692 -1.367045 1.179942 17 8 0 1.803104 1.122611 0.408502 18 1 0 0.843336 1.992281 -1.398307 19 1 0 0.735858 -1.689937 -1.959973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349958 0.000000 3 C 2.463054 1.467635 0.000000 4 C 2.859790 2.512321 1.475075 0.000000 5 C 2.432791 2.828799 2.516916 1.466125 0.000000 6 C 1.453995 2.439403 2.870291 2.462268 1.349397 7 H 4.606669 3.453561 2.156002 2.788045 4.231548 8 H 1.089834 2.134691 3.464089 3.948288 3.391558 9 H 2.131988 1.089693 2.185980 3.485735 3.918427 10 C 3.684592 2.451696 1.357745 2.481300 3.776131 11 C 4.213053 3.772092 2.476696 1.354128 2.443309 12 H 3.437305 3.919139 3.488585 2.184193 1.090567 13 H 2.182946 3.396188 3.956975 3.463081 2.135631 14 H 4.867517 4.650720 3.472172 2.143320 2.699739 15 S 4.714701 3.848559 2.892093 3.207065 4.262082 16 O 4.518683 3.782678 3.348560 3.882440 4.614010 17 O 4.934144 4.287360 3.096824 2.730791 3.742251 18 H 4.922872 4.223762 2.779891 2.158636 3.456440 19 H 4.042688 2.700346 2.140596 3.475277 4.650926 6 7 8 9 10 6 C 0.000000 7 H 4.932692 0.000000 8 H 2.181991 5.563465 0.000000 9 H 3.441239 3.715225 2.491607 0.000000 10 C 4.224095 1.081808 4.582759 2.652747 0.000000 11 C 3.678938 2.705736 5.301063 4.649135 2.920289 12 H 2.132336 4.935176 4.305191 5.008676 4.649116 13 H 1.088023 6.015372 2.460456 4.306549 5.309608 14 H 4.043400 3.728363 5.928717 5.599655 3.992679 15 S 4.892335 2.597552 5.603917 4.206105 2.494949 16 O 4.895549 3.656640 5.208110 3.976158 3.183274 17 O 4.699738 2.823893 5.937875 4.923149 3.011600 18 H 4.609103 2.099220 6.006435 4.928429 2.698507 19 H 4.872232 1.801198 4.762786 2.443599 1.081248 11 12 13 14 15 11 C 0.000000 12 H 2.639581 0.000000 13 H 4.576395 2.495442 0.000000 14 H 1.082406 2.436664 4.763819 0.000000 15 S 3.205070 4.851285 5.846543 3.903309 0.000000 16 O 4.256109 5.297423 5.744323 4.925998 1.417734 17 O 2.248037 4.049783 5.598126 2.677716 1.429893 18 H 1.083189 3.717981 5.566732 1.804452 3.081041 19 H 4.000508 5.597335 5.929994 5.070179 2.965829 16 17 18 19 16 O 0.000000 17 O 2.606552 0.000000 18 H 4.347574 2.223070 0.000000 19 H 3.339974 3.828723 3.726359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6057688 0.7862334 0.6789295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8910385704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000472 0.000238 -0.000316 Rot= 1.000000 0.000050 -0.000034 -0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692369782962E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.17D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.70D-08 Max=7.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.59D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053523 -0.000206297 0.000178908 2 6 0.000124670 -0.000015585 0.000201280 3 6 -0.000285335 0.000321489 -0.000138881 4 6 -0.000859465 0.000540434 -0.000500287 5 6 -0.000728173 0.000127613 -0.000169251 6 6 -0.000211929 -0.000222914 0.000181496 7 1 -0.000055231 0.000029661 -0.000014715 8 1 0.000020336 -0.000028419 0.000022268 9 1 0.000035281 -0.000003014 0.000034303 10 6 -0.001214016 0.000470958 -0.001521174 11 6 -0.002601656 0.001535238 -0.002082052 12 1 -0.000082283 0.000003850 -0.000006831 13 1 0.000003543 -0.000048062 0.000043037 14 1 -0.000408995 0.000139992 -0.000411964 15 16 0.002391942 -0.001201508 0.002729262 16 8 0.000094868 -0.001047845 0.000176429 17 8 0.003989644 -0.000545945 0.001425740 18 1 -0.000137567 0.000092827 0.000034049 19 1 -0.000129157 0.000057529 -0.000181619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989644 RMS 0.000975572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000594 at pt 67 Maximum DWI gradient std dev = 0.014022440 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 = 0.26960 NET REACTION COORDINATE UP TO THIS POINT = 1.21272 # 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 -2.589930 -1.119829 0.266544 2 6 0 -1.540655 -1.386944 -0.538966 3 6 0 -0.574705 -0.350024 -0.923390 4 6 0 -0.806566 1.014088 -0.406897 5 6 0 -1.941800 1.213776 0.500681 6 6 0 -2.791831 0.213566 0.811625 7 1 0 1.166644 0.054279 -2.126883 8 1 0 -3.312798 -1.888130 0.540112 9 1 0 -1.372768 -2.385328 -0.942199 10 6 0 0.521603 -0.673476 -1.653218 11 6 0 0.032206 2.040271 -0.675929 12 1 0 -2.070112 2.217464 0.907521 13 1 0 -3.640996 0.363559 1.475213 14 1 0 -0.050504 3.007564 -0.197612 15 16 0 2.054960 -0.283930 0.302053 16 8 0 1.828213 -1.371964 1.180896 17 8 0 1.821385 1.119832 0.414712 18 1 0 0.838094 1.996772 -1.397949 19 1 0 0.726632 -1.685668 -1.973253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349509 0.000000 3 C 2.463671 1.468348 0.000000 4 C 2.861383 2.514217 1.476931 0.000000 5 C 2.433229 2.829404 2.518411 1.467082 0.000000 6 C 1.454586 2.439502 2.871160 2.463110 1.348948 7 H 4.606395 3.453704 2.155030 2.788036 4.232133 8 H 1.089800 2.134500 3.464789 3.949797 3.391609 9 H 2.131674 1.089749 2.186257 3.487573 3.919088 10 C 3.683254 2.450205 1.356157 2.482987 3.777480 11 C 4.213085 3.773388 2.478526 1.352394 2.442172 12 H 3.437817 3.919746 3.490053 2.184572 1.090583 13 H 2.183131 3.395970 3.957857 3.464032 2.135380 14 H 4.868212 4.652824 3.474901 2.142282 2.698571 15 S 4.719640 3.853882 2.901934 3.221148 4.272782 16 O 4.518806 3.782515 3.353565 3.893121 4.621876 17 O 4.949519 4.300784 3.113237 2.755421 3.765338 18 H 4.922914 4.224433 2.780046 2.157025 3.456253 19 H 4.041838 2.699446 2.140009 3.477478 4.652704 6 7 8 9 10 6 C 0.000000 7 H 4.932517 0.000000 8 H 2.182259 5.563382 0.000000 9 H 3.441496 3.715343 2.491620 0.000000 10 C 4.223878 1.081695 4.581344 2.650401 0.000000 11 C 3.677616 2.708576 5.300958 4.650891 2.925582 12 H 2.132060 4.935946 4.305248 5.009336 4.651011 13 H 1.088084 6.015326 2.460129 4.306405 5.309402 14 H 4.042259 3.731679 5.929133 5.602327 3.999519 15 S 4.898832 2.608299 5.607403 4.208724 2.515158 16 O 4.898477 3.662410 5.206441 3.972495 3.198018 17 O 4.718116 2.832630 5.951756 4.932542 3.030136 18 H 4.608513 2.100611 6.006534 4.929342 2.701028 19 H 4.872599 1.801285 4.761827 2.441327 1.081199 11 12 13 14 15 11 C 0.000000 12 H 2.637888 0.000000 13 H 4.575061 2.495378 0.000000 14 H 1.082258 2.434007 4.762429 0.000000 15 S 3.232630 4.862076 5.851450 3.939109 0.000000 16 O 4.279812 5.306191 5.745512 4.960859 1.416897 17 O 2.288639 4.073255 5.615533 2.728083 1.427515 18 H 1.082894 3.717735 5.566389 1.803363 3.093925 19 H 4.005983 5.599560 5.930213 5.077723 2.984350 16 17 18 19 16 O 0.000000 17 O 2.606940 0.000000 18 H 4.356508 2.240898 0.000000 19 H 3.355674 3.843396 3.728775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5975518 0.7826006 0.6762075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4897539035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000495 0.000242 -0.000350 Rot= 1.000000 0.000046 -0.000043 -0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743903220211E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.95D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.29D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.42D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=2.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075877 -0.000218576 0.000247634 2 6 0.000092066 -0.000003495 0.000187855 3 6 -0.000363400 0.000335287 -0.000227264 4 6 -0.000874318 0.000506835 -0.000517394 5 6 -0.000764088 0.000126558 -0.000231311 6 6 -0.000227816 -0.000214162 0.000171007 7 1 -0.000067115 0.000040763 -0.000029784 8 1 0.000028696 -0.000031850 0.000036629 9 1 0.000033842 -0.000001973 0.000034569 10 6 -0.001276456 0.000560220 -0.001583340 11 6 -0.002412938 0.001356035 -0.001920901 12 1 -0.000087658 0.000006087 -0.000018630 13 1 0.000000727 -0.000044583 0.000040266 14 1 -0.000372206 0.000115848 -0.000377528 15 16 0.002507286 -0.001139961 0.002889719 16 8 0.000133020 -0.001046898 0.000218748 17 8 0.003841578 -0.000500769 0.001264042 18 1 -0.000131176 0.000086611 0.000009662 19 1 -0.000135920 0.000068025 -0.000193976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841578 RMS 0.000959110 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= -0.0000402567 Current lowest Hessian eigenvalue = 0.0000626169 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000394 at pt 67 Maximum DWI gradient std dev = 0.011913596 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 = 0.26970 NET REACTION COORDINATE UP TO THIS POINT = 1.48241 # 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 -2.589244 -1.121429 0.268201 2 6 0 -1.540326 -1.386978 -0.537665 3 6 0 -0.576829 -0.348119 -0.925373 4 6 0 -0.811837 1.017690 -0.410331 5 6 0 -1.947049 1.214529 0.499174 6 6 0 -2.793292 0.212409 0.812709 7 1 0 1.162734 0.058930 -2.128833 8 1 0 -3.310345 -1.890769 0.543380 9 1 0 -1.370218 -2.385546 -0.939638 10 6 0 0.512861 -0.669615 -1.663369 11 6 0 0.016617 2.048119 -0.687928 12 1 0 -2.077034 2.218153 0.905669 13 1 0 -3.641300 0.360284 1.478334 14 1 0 -0.077057 3.020300 -0.222007 15 16 0 2.061069 -0.286485 0.309077 16 8 0 1.828914 -1.376998 1.182083 17 8 0 1.839610 1.117225 0.420428 18 1 0 0.831994 2.001334 -1.398644 19 1 0 0.716830 -1.680597 -1.987638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349135 0.000000 3 C 2.464233 1.468970 0.000000 4 C 2.862764 2.515818 1.478489 0.000000 5 C 2.433612 2.829894 2.519664 1.467874 0.000000 6 C 1.455077 2.439564 2.871903 2.463832 1.348583 7 H 4.606122 3.453838 2.154085 2.787722 4.232325 8 H 1.089767 2.134345 3.465416 3.951106 3.391667 9 H 2.131406 1.089797 2.186499 3.489122 3.919625 10 C 3.682140 2.448958 1.354778 2.484336 3.778591 11 C 4.213162 3.774459 2.480023 1.350992 2.441325 12 H 3.438246 3.920235 3.491286 2.184878 1.090594 13 H 2.183281 3.395772 3.958613 3.464838 2.135176 14 H 4.868809 4.654556 3.477174 2.141451 2.697736 15 S 4.724851 3.859806 2.913103 3.236048 4.284179 16 O 4.518917 3.782778 3.359696 3.904341 4.630364 17 O 4.964826 4.314272 3.130110 2.780331 3.788728 18 H 4.922895 4.224908 2.780054 2.155573 3.455988 19 H 4.041238 2.698775 2.139500 3.479292 4.654272 6 7 8 9 10 6 C 0.000000 7 H 4.932176 0.000000 8 H 2.182485 5.563315 0.000000 9 H 3.441690 3.715574 2.491634 0.000000 10 C 4.223692 1.081558 4.580159 2.648432 0.000000 11 C 3.676592 2.710472 5.300909 4.652317 2.929816 12 H 2.131825 4.936247 4.305293 5.009870 4.652603 13 H 1.088136 6.015081 2.459859 4.306272 5.309241 14 H 4.041388 3.734002 5.929466 5.604501 4.005121 15 S 4.905849 2.621015 5.610767 4.211778 2.536587 16 O 4.901778 3.669856 5.204217 3.969044 3.213873 17 O 4.736703 2.841985 5.965332 4.941880 3.048814 18 H 4.607932 2.101309 6.006571 4.930025 2.702942 19 H 4.873025 1.801311 4.761130 2.439473 1.081128 11 12 13 14 15 11 C 0.000000 12 H 2.636634 0.000000 13 H 4.574039 2.495306 0.000000 14 H 1.082124 2.432077 4.761373 0.000000 15 S 3.259475 4.873708 5.856832 3.973469 0.000000 16 O 4.302649 5.315820 5.747099 4.994038 1.416069 17 O 2.327729 4.097268 5.633161 2.776334 1.425428 18 H 1.082657 3.717434 5.566005 1.802537 3.108224 19 H 4.010345 5.601531 5.930552 5.083910 3.004234 16 17 18 19 16 O 0.000000 17 O 2.607946 0.000000 18 H 4.366592 2.259638 0.000000 19 H 3.372837 3.858396 3.730522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5894001 0.7788090 0.6734236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0853189599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000508 0.000245 -0.000369 Rot= 1.000000 0.000043 -0.000048 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.793287286194E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.37D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.97D-08 Max=6.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.30D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098096 -0.000224344 0.000299610 2 6 0.000066873 0.000009072 0.000169341 3 6 -0.000419508 0.000343101 -0.000288991 4 6 -0.000878170 0.000470971 -0.000523417 5 6 -0.000786073 0.000125566 -0.000281922 6 6 -0.000238151 -0.000203583 0.000157111 7 1 -0.000074130 0.000049875 -0.000040265 8 1 0.000036008 -0.000033872 0.000047637 9 1 0.000032119 -0.000000562 0.000033211 10 6 -0.001263934 0.000621841 -0.001548186 11 6 -0.002200166 0.001180815 -0.001735804 12 1 -0.000091718 0.000007968 -0.000028961 13 1 -0.000001904 -0.000041060 0.000036698 14 1 -0.000330888 0.000094980 -0.000335493 15 16 0.002511308 -0.001086290 0.002880391 16 8 0.000158163 -0.001003566 0.000254054 17 8 0.003639700 -0.000465269 0.001106368 18 1 -0.000124525 0.000079638 -0.000009378 19 1 -0.000133099 0.000074719 -0.000192006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639700 RMS 0.000919594 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 = 0.000000245 at pt 33 Maximum DWI gradient std dev = 0.010312939 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 = 0.26973 NET REACTION COORDINATE UP TO THIS POINT = 1.75215 # 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 -2.588390 -1.123124 0.270292 2 6 0 -1.540098 -1.386931 -0.536438 3 6 0 -0.579500 -0.345984 -0.927764 4 6 0 -0.817531 1.021189 -0.413980 5 6 0 -1.952689 1.215354 0.497226 6 6 0 -2.794926 0.211203 0.813761 7 1 0 1.157925 0.064299 -2.131570 8 1 0 -3.307235 -1.893744 0.547657 9 1 0 -1.367664 -2.385689 -0.937055 10 6 0 0.503921 -0.665180 -1.673751 11 6 0 0.001692 2.055362 -0.699381 12 1 0 -2.084673 2.219041 0.902937 13 1 0 -3.641810 0.357059 1.481332 14 1 0 -0.102147 3.031821 -0.244992 15 16 0 2.067486 -0.289114 0.316369 16 8 0 1.829762 -1.382056 1.183514 17 8 0 1.857862 1.114696 0.425727 18 1 0 0.825140 2.005944 -1.400255 19 1 0 0.706845 -1.674830 -2.002513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348823 0.000000 3 C 2.464736 1.469509 0.000000 4 C 2.863957 2.517170 1.479796 0.000000 5 C 2.433947 2.830297 2.520718 1.468530 0.000000 6 C 1.455487 2.439603 2.872538 2.464451 1.348287 7 H 4.605843 3.453961 2.153167 2.787145 4.232188 8 H 1.089736 2.134220 3.465973 3.952241 3.391730 9 H 2.131180 1.089837 2.186707 3.490426 3.920067 10 C 3.681223 2.447942 1.353581 2.485377 3.779481 11 C 4.213260 3.775321 2.481210 1.349849 2.440714 12 H 3.438609 3.920637 3.492329 2.185124 1.090599 13 H 2.183404 3.395599 3.959262 3.465520 2.135009 14 H 4.869342 4.655966 3.479024 2.140787 2.697210 15 S 4.730208 3.866154 2.925343 3.251711 4.296270 16 O 4.518969 3.783413 3.366820 3.916086 4.639446 17 O 4.980076 4.327821 3.147420 2.805633 3.812550 18 H 4.922802 4.225178 2.779897 2.154262 3.455690 19 H 4.040866 2.698336 2.139066 3.480759 4.655640 6 7 8 9 10 6 C 0.000000 7 H 4.931692 0.000000 8 H 2.182676 5.563259 0.000000 9 H 3.441842 3.715900 2.491649 0.000000 10 C 4.223523 1.081416 4.579185 2.646829 0.000000 11 C 3.675811 2.711526 5.300900 4.653446 2.933084 12 H 2.131625 4.936151 4.305331 5.010310 4.653908 13 H 1.088181 6.014668 2.459635 4.306159 5.309106 14 H 4.040780 3.735391 5.929762 5.606238 4.009550 15 S 4.913324 2.635262 5.613907 4.215086 2.558660 16 O 4.905397 3.678735 5.201430 3.965806 3.230438 17 O 4.755555 2.851844 5.978612 4.951150 3.067397 18 H 4.607367 2.101322 6.006534 4.930455 2.704235 19 H 4.873491 1.801305 4.760686 2.438054 1.081044 11 12 13 14 15 11 C 0.000000 12 H 2.635741 0.000000 13 H 4.573275 2.495234 0.000000 14 H 1.082000 2.430794 4.760647 0.000000 15 S 3.285699 4.886238 5.862656 4.006375 0.000000 16 O 4.324694 5.326295 5.749027 5.025456 1.415265 17 O 2.365605 4.122000 5.651080 2.822564 1.423581 18 H 1.082466 3.717137 5.565609 1.801920 3.123702 19 H 4.013693 5.603253 5.930982 5.088803 3.024693 16 17 18 19 16 O 0.000000 17 O 2.609368 0.000000 18 H 4.377633 2.279265 0.000000 19 H 3.390785 3.873325 3.731596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5813975 0.7748957 0.6705820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6800982361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000514 0.000248 -0.000378 Rot= 1.000000 0.000040 -0.000052 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.839737051638E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.49D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.68D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118405 -0.000225007 0.000335639 2 6 0.000048573 0.000020481 0.000149588 3 6 -0.000456375 0.000345468 -0.000328709 4 6 -0.000871499 0.000435684 -0.000519890 5 6 -0.000796724 0.000124277 -0.000321106 6 6 -0.000243741 -0.000191784 0.000140596 7 1 -0.000077380 0.000056418 -0.000046970 8 1 0.000042080 -0.000034614 0.000055442 9 1 0.000030382 0.000000935 0.000031002 10 6 -0.001205501 0.000656590 -0.001454951 11 6 -0.001982967 0.001021142 -0.001542169 12 1 -0.000094566 0.000009335 -0.000037577 13 1 -0.000004280 -0.000037677 0.000032682 14 1 -0.000289363 0.000078010 -0.000290917 15 16 0.002443982 -0.001038366 0.002757559 16 8 0.000172418 -0.000932058 0.000283869 17 8 0.003408303 -0.000439139 0.000959857 18 1 -0.000117353 0.000072583 -0.000023011 19 1 -0.000124393 0.000077722 -0.000180935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408303 RMS 0.000865793 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 = 0.000000139 at pt 33 Maximum DWI gradient std dev = 0.009050543 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 = 0.26975 NET REACTION COORDINATE UP TO THIS POINT = 2.02190 # 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 -2.587351 -1.124915 0.272781 2 6 0 -1.539939 -1.386803 -0.535281 3 6 0 -0.582660 -0.343621 -0.930512 4 6 0 -0.823654 1.024638 -0.417847 5 6 0 -1.958759 1.216260 0.494844 6 6 0 -2.796738 0.209947 0.814767 7 1 0 1.152352 0.070322 -2.134955 8 1 0 -3.303476 -1.897043 0.552862 9 1 0 -1.365073 -2.385745 -0.934474 10 6 0 0.494913 -0.660233 -1.684151 11 6 0 -0.012675 2.062114 -0.710278 12 1 0 -2.093097 2.220132 0.899326 13 1 0 -3.642543 0.353853 1.484191 14 1 0 -0.125805 3.042261 -0.266446 15 16 0 2.074153 -0.291855 0.323779 16 8 0 1.830731 -1.387062 1.185209 17 8 0 1.876196 1.112170 0.430669 18 1 0 0.817636 2.010604 -1.402617 19 1 0 0.696946 -1.668481 -2.017433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348562 0.000000 3 C 2.465182 1.469973 0.000000 4 C 2.864991 2.518313 1.480891 0.000000 5 C 2.434244 2.830636 2.521610 1.469076 0.000000 6 C 1.455833 2.439627 2.873079 2.464979 1.348046 7 H 4.605557 3.454070 2.152277 2.786356 4.231787 8 H 1.089707 2.134118 3.466462 3.953228 3.391796 9 H 2.130990 1.089871 2.186882 3.491525 3.920440 10 C 3.680470 2.447127 1.352545 2.486149 3.780178 11 C 4.213373 3.776001 2.482126 1.348910 2.440293 12 H 3.438922 3.920976 3.493216 2.185322 1.090601 13 H 2.183507 3.395452 3.959817 3.466098 2.134873 14 H 4.869839 4.657108 3.480503 2.140261 2.696954 15 S 4.735632 3.872797 2.938465 3.268096 4.309066 16 O 4.518926 3.784377 3.374834 3.928339 4.649099 17 O 4.995271 4.341418 3.165141 2.831401 3.836904 18 H 4.922639 4.225258 2.779584 2.153076 3.455388 19 H 4.040686 2.698105 2.138700 3.481923 4.656826 6 7 8 9 10 6 C 0.000000 7 H 4.931092 0.000000 8 H 2.182838 5.563208 0.000000 9 H 3.441965 3.716294 2.491667 0.000000 10 C 4.223360 1.081277 4.578393 2.645554 0.000000 11 C 3.675227 2.711868 5.300926 4.654319 2.935515 12 H 2.131456 4.935735 4.305366 5.010683 4.654960 13 H 1.088221 6.014119 2.459446 4.306067 5.308984 14 H 4.040410 3.735965 5.930057 5.607610 4.012934 15 S 4.921225 2.650709 5.616760 4.218512 2.580985 16 O 4.909291 3.688856 5.198079 3.962775 3.247448 17 O 4.774710 2.862137 5.991602 4.960328 3.085745 18 H 4.606828 2.100726 6.006427 4.930645 2.704955 19 H 4.873979 1.801289 4.760465 2.437045 1.080953 11 12 13 14 15 11 C 0.000000 12 H 2.635138 0.000000 13 H 4.572723 2.495165 0.000000 14 H 1.081884 2.430053 4.760222 0.000000 15 S 3.311389 4.899726 5.868911 4.037885 0.000000 16 O 4.346014 5.337603 5.751253 5.055120 1.414494 17 O 2.402497 4.147591 5.669342 2.866920 1.421936 18 H 1.082314 3.716882 5.565221 1.801466 3.140159 19 H 4.016162 5.604742 5.931473 5.092540 3.045171 16 17 18 19 16 O 0.000000 17 O 2.611046 0.000000 18 H 4.389458 2.299711 0.000000 19 H 3.409044 3.887912 3.732055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5735961 0.7708870 0.6676835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2755271792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000516 0.000250 -0.000379 Rot= 1.000000 0.000037 -0.000054 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.882852913514E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.30D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.19D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.21D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.47D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135327 -0.000221495 0.000356996 2 6 0.000036298 0.000030074 0.000131224 3 6 -0.000476144 0.000342822 -0.000349898 4 6 -0.000854914 0.000402439 -0.000508126 5 6 -0.000797830 0.000122114 -0.000349369 6 6 -0.000245625 -0.000179116 0.000122076 7 1 -0.000077767 0.000060375 -0.000050699 8 1 0.000046809 -0.000034214 0.000060287 9 1 0.000028787 0.000002363 0.000028497 10 6 -0.001121236 0.000667661 -0.001330689 11 6 -0.001774297 0.000882413 -0.001350970 12 1 -0.000096229 0.000010074 -0.000044387 13 1 -0.000006385 -0.000034503 0.000028460 14 1 -0.000250535 0.000064747 -0.000247501 15 16 0.002332858 -0.000994610 0.002563173 16 8 0.000178088 -0.000844033 0.000309078 17 8 0.003165002 -0.000420679 0.000828211 18 1 -0.000109683 0.000065993 -0.000031659 19 1 -0.000112525 0.000077574 -0.000164704 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165002 RMS 0.000804430 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 = 0.000000067 at pt 33 Maximum DWI gradient std dev = 0.008025934 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 = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 2.29166 # 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 -2.586121 -1.126799 0.275626 2 6 0 -1.539818 -1.386594 -0.534180 3 6 0 -0.586251 -0.341037 -0.933565 4 6 0 -0.830201 1.028077 -0.421921 5 6 0 -1.965287 1.217250 0.492037 6 6 0 -2.798738 0.208642 0.815710 7 1 0 1.146127 0.076920 -2.138879 8 1 0 -3.299089 -1.900643 0.558902 9 1 0 -1.362408 -2.385708 -0.931898 10 6 0 0.485931 -0.654842 -1.694417 11 6 0 -0.026575 2.068480 -0.720604 12 1 0 -2.102355 2.221423 0.894851 13 1 0 -3.643522 0.350642 1.486887 14 1 0 -0.148127 3.051768 -0.286313 15 16 0 2.081030 -0.294743 0.331180 16 8 0 1.831801 -1.391947 1.187191 17 8 0 1.894652 1.109585 0.435301 18 1 0 0.809586 2.015340 -1.405553 19 1 0 0.687314 -1.661663 -2.032071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348344 0.000000 3 C 2.465572 1.470370 0.000000 4 C 2.865889 2.519285 1.481812 0.000000 5 C 2.434510 2.830928 2.522368 1.469533 0.000000 6 C 1.456125 2.439644 2.873536 2.465430 1.347849 7 H 4.605263 3.454161 2.151419 2.785411 4.231190 8 H 1.089680 2.134036 3.466888 3.954090 3.391866 9 H 2.130831 1.089900 2.187030 3.492456 3.920760 10 C 3.679853 2.446481 1.351645 2.486698 3.780712 11 C 4.213498 3.776533 2.482814 1.348134 2.440020 12 H 3.439195 3.921271 3.493977 2.185484 1.090600 13 H 2.183594 3.395331 3.960292 3.466589 2.134761 14 H 4.870320 4.658037 3.481669 2.139846 2.696916 15 S 4.741066 3.879630 2.952307 3.285161 4.322578 16 O 4.518771 3.785625 3.383637 3.941068 4.659295 17 O 5.010413 4.355041 3.183234 2.857673 3.861857 18 H 4.922421 4.225180 2.779145 2.152004 3.455100 19 H 4.040659 2.698047 2.138395 3.482834 4.657849 6 7 8 9 10 6 C 0.000000 7 H 4.930407 0.000000 8 H 2.182976 5.563157 0.000000 9 H 3.442068 3.716730 2.491687 0.000000 10 C 4.223198 1.081148 4.577755 2.644558 0.000000 11 C 3.674800 2.711650 5.300984 4.654985 2.937254 12 H 2.131314 4.935083 4.305399 5.011006 4.655796 13 H 1.088256 6.013471 2.459284 4.305997 5.308868 14 H 4.040243 3.735882 5.930373 5.608690 4.015439 15 S 4.929534 2.667090 5.619293 4.221939 2.603278 16 O 4.913429 3.700062 5.194184 3.959933 3.264713 17 O 4.794197 2.872818 6.004306 4.969380 3.103771 18 H 4.606319 2.099643 6.006265 4.930632 2.705193 19 H 4.874470 1.801274 4.760426 2.436387 1.080857 11 12 13 14 15 11 C 0.000000 12 H 2.634759 0.000000 13 H 4.572340 2.495099 0.000000 14 H 1.081776 2.429739 4.760053 0.000000 15 S 3.336626 4.914217 5.875600 4.068117 0.000000 16 O 4.366670 5.349719 5.753746 5.083103 1.413763 17 O 2.438587 4.174139 5.687987 2.909596 1.420463 18 H 1.082194 3.716683 5.564854 1.801137 3.157419 19 H 4.017903 5.606022 5.931996 5.095298 3.065268 16 17 18 19 16 O 0.000000 17 O 2.612844 0.000000 18 H 4.401914 2.320883 0.000000 19 H 3.427279 3.901974 3.732000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5660312 0.7668037 0.6647280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8725688284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000516 0.000252 -0.000373 Rot= 1.000000 0.000035 -0.000055 -0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.922507948263E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=7.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.12D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.29D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=9.92D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.38D-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 0.000147765 -0.000214451 0.000365317 2 6 0.000029292 0.000037686 0.000115942 3 6 -0.000480997 0.000335789 -0.000355439 4 6 -0.000829499 0.000371678 -0.000489234 5 6 -0.000790766 0.000118670 -0.000367508 6 6 -0.000244979 -0.000165916 0.000102045 7 1 -0.000076091 0.000062037 -0.000052166 8 1 0.000050156 -0.000032835 0.000062482 9 1 0.000027449 0.000003642 0.000026094 10 6 -0.001024745 0.000659672 -0.001193673 11 6 -0.001581681 0.000765804 -0.001169837 12 1 -0.000096734 0.000010137 -0.000049408 13 1 -0.000008250 -0.000031555 0.000024178 14 1 -0.000216017 0.000054603 -0.000207625 15 16 0.002196906 -0.000953765 0.002328845 16 8 0.000177384 -0.000748759 0.000329923 17 8 0.002922011 -0.000407662 0.000712338 18 1 -0.000101777 0.000060202 -0.000036090 19 1 -0.000099427 0.000075024 -0.000146183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922011 RMS 0.000740369 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.007200653 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 2.56143 # 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 -2.584706 -1.128767 0.278780 2 6 0 -1.539701 -1.386309 -0.533113 3 6 0 -0.590213 -0.338242 -0.936861 4 6 0 -0.837152 1.031537 -0.426180 5 6 0 -1.972292 1.218325 0.488818 6 6 0 -2.800939 0.207292 0.816566 7 1 0 1.139352 0.084009 -2.143254 8 1 0 -3.294115 -1.904515 0.565666 9 1 0 -1.359628 -2.385577 -0.929309 10 6 0 0.477044 -0.649079 -1.704440 11 6 0 -0.040088 2.074559 -0.730345 12 1 0 -2.112473 2.222900 0.889544 13 1 0 -3.644771 0.347411 1.489383 14 1 0 -0.169261 3.060497 -0.304595 15 16 0 2.088084 -0.297802 0.338470 16 8 0 1.832953 -1.396656 1.189480 17 8 0 1.913254 1.106890 0.439656 18 1 0 0.801086 2.020195 -1.408880 19 1 0 0.678074 -1.654484 -2.046191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348159 0.000000 3 C 2.465911 1.470709 0.000000 4 C 2.866676 2.520116 1.482588 0.000000 5 C 2.434750 2.831182 2.523014 1.469917 0.000000 6 C 1.456374 2.439655 2.873921 2.465818 1.347687 7 H 4.604963 3.454231 2.150598 2.784370 4.230461 8 H 1.089655 2.133968 3.467259 3.954849 3.391939 9 H 2.130697 1.089925 2.187153 3.493249 3.921040 10 C 3.679345 2.445971 1.350864 2.487072 3.781114 11 C 4.213635 3.776950 2.483323 1.347488 2.439858 12 H 3.439434 3.921531 3.494635 2.185617 1.090597 13 H 2.183667 3.395231 3.960695 3.467007 2.134668 14 H 4.870795 4.658799 3.482583 2.139519 2.697040 15 S 4.746476 3.886557 2.966711 3.302852 4.336807 16 O 4.518501 3.787113 3.393125 3.954230 4.670004 17 O 5.025504 4.368663 3.201648 2.884455 3.887454 18 H 4.922169 4.224987 2.778621 2.151038 3.454834 19 H 4.040743 2.698119 2.138144 3.483540 4.658727 6 7 8 9 10 6 C 0.000000 7 H 4.929668 0.000000 8 H 2.183095 5.563102 0.000000 9 H 3.442155 3.717178 2.491709 0.000000 10 C 4.223034 1.081030 4.577241 2.643788 0.000000 11 C 3.674495 2.711030 5.301072 4.655490 2.938450 12 H 2.131193 4.934276 4.305430 5.011293 4.656459 13 H 1.088287 6.012759 2.459143 4.305947 5.308753 14 H 4.040236 3.735320 5.930718 5.609543 4.017242 15 S 4.938242 2.684181 5.621495 4.225255 2.625324 16 O 4.917791 3.712218 5.189787 3.957246 3.282093 17 O 4.814037 2.883857 6.016738 4.978268 3.121422 18 H 4.605845 2.098224 6.006068 4.930466 2.705065 19 H 4.874948 1.801265 4.760524 2.436011 1.080762 11 12 13 14 15 11 C 0.000000 12 H 2.634544 0.000000 13 H 4.572087 2.495036 0.000000 14 H 1.081676 2.429735 4.760081 0.000000 15 S 3.361484 4.929736 5.882731 4.097232 0.000000 16 O 4.386724 5.362605 5.756490 5.109534 1.413078 17 O 2.474031 4.201708 5.707047 2.950823 1.419142 18 H 1.082099 3.716540 5.564511 1.800902 3.175328 19 H 4.019076 5.607120 5.932525 5.097272 3.084692 16 17 18 19 16 O 0.000000 17 O 2.614657 0.000000 18 H 4.414872 2.342676 0.000000 19 H 3.445256 3.915392 3.731563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587292 0.7626636 0.6617154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4719403114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000514 0.000254 -0.000363 Rot= 1.000000 0.000032 -0.000055 -0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958756344022E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.32D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.08D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155187 -0.000204452 0.000362505 2 6 0.000026859 0.000043362 0.000104689 3 6 -0.000473321 0.000325124 -0.000348071 4 6 -0.000796761 0.000343398 -0.000464336 5 6 -0.000776706 0.000113784 -0.000376430 6 6 -0.000242967 -0.000152471 0.000080891 7 1 -0.000072990 0.000061867 -0.000051973 8 1 0.000052137 -0.000030676 0.000062402 9 1 0.000026432 0.000004738 0.000024068 10 6 -0.000925062 0.000637776 -0.001055760 11 6 -0.001408770 0.000669759 -0.001003705 12 1 -0.000096135 0.000009549 -0.000052736 13 1 -0.000009948 -0.000028827 0.000019915 14 1 -0.000186379 0.000046846 -0.000172534 15 16 0.002048998 -0.000914724 0.002078215 16 8 0.000172300 -0.000653186 0.000346175 17 8 0.002687435 -0.000398041 0.000611303 18 1 -0.000093944 0.000055296 -0.000037275 19 1 -0.000086364 0.000070878 -0.000127341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687435 RMS 0.000676966 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 = 0.000000013 at pt 72 Maximum DWI gradient std dev = 0.006565350 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 2.83120 # 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 -2.583122 -1.130805 0.282187 2 6 0 -1.539554 -1.385949 -0.532048 3 6 0 -0.594475 -0.335248 -0.940329 4 6 0 -0.844477 1.035036 -0.430590 5 6 0 -1.979776 1.219477 0.485210 6 6 0 -2.803357 0.205904 0.817304 7 1 0 1.132117 0.091508 -2.148005 8 1 0 -3.288613 -1.908619 0.573026 9 1 0 -1.356680 -2.385358 -0.926665 10 6 0 0.468301 -0.643008 -1.714143 11 6 0 -0.053289 2.080438 -0.739492 12 1 0 -2.123450 2.224541 0.883455 13 1 0 -3.646328 0.344153 1.491633 14 1 0 -0.189382 3.068595 -0.321345 15 16 0 2.095286 -0.301051 0.345562 16 8 0 1.834171 -1.401144 1.192090 17 8 0 1.932020 1.104049 0.443757 18 1 0 0.792214 2.025216 -1.412437 19 1 0 0.669301 -1.647040 -2.059633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348003 0.000000 3 C 2.466206 1.470999 0.000000 4 C 2.867370 2.520832 1.483244 0.000000 5 C 2.434969 2.831405 2.523567 1.470242 0.000000 6 C 1.456587 2.439661 2.874244 2.466153 1.347554 7 H 4.604659 3.454275 2.149819 2.783286 4.229659 8 H 1.089633 2.133913 3.467581 3.955522 3.392013 9 H 2.130583 1.089946 2.187257 3.493928 3.921285 10 C 3.678922 2.445566 1.350185 2.487313 3.781413 11 C 4.213783 3.777282 2.483698 1.346946 2.439775 12 H 3.439646 3.921762 3.495206 2.185728 1.090593 13 H 2.183728 3.395149 3.961039 3.467367 2.134590 14 H 4.871264 4.659434 3.483301 2.139263 2.697273 15 S 4.751843 3.893489 2.981526 3.321105 4.351739 16 O 4.518129 3.788786 3.403185 3.967772 4.681188 17 O 5.040554 4.382249 3.220318 2.911731 3.913718 18 H 4.921901 4.224721 2.778053 2.150171 3.454592 19 H 4.040901 2.698282 2.137937 3.484084 4.659481 6 7 8 9 10 6 C 0.000000 7 H 4.928904 0.000000 8 H 2.183198 5.563036 0.000000 9 H 3.442229 3.717613 2.491730 0.000000 10 C 4.222869 1.080926 4.576824 2.643191 0.000000 11 C 3.674284 2.710155 5.301189 4.655877 2.939245 12 H 2.131089 4.933386 4.305459 5.011550 4.656987 13 H 1.088316 6.012015 2.459021 4.305913 5.308640 14 H 4.040345 3.734447 5.931087 5.610223 4.018511 15 S 4.947347 2.701791 5.623378 4.228353 2.646960 16 O 4.922371 3.725202 5.184949 3.954660 3.299478 17 O 4.834252 2.895223 6.028921 4.986939 3.138664 18 H 4.605407 2.096621 6.005853 4.930201 2.704693 19 H 4.875400 1.801266 4.760715 2.435842 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634443 0.000000 13 H 4.571929 2.494974 0.000000 14 H 1.081583 2.429937 4.760247 0.000000 15 S 3.386031 4.946279 5.890322 4.125407 0.000000 16 O 4.406238 5.376208 5.759484 5.134571 1.412443 17 O 2.508958 4.230328 5.726557 2.990848 1.417957 18 H 1.082026 3.716443 5.564193 1.800737 3.193755 19 H 4.019827 5.608063 5.933043 5.098647 3.103238 16 17 18 19 16 O 0.000000 17 O 2.616404 0.000000 18 H 4.428225 2.364987 0.000000 19 H 3.462816 3.928093 3.730876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5517118 0.7584821 0.6586459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0742410431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000512 0.000256 -0.000350 Rot= 1.000000 0.000030 -0.000054 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991764157720E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.06D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157537 -0.000192090 0.000350682 2 6 0.000028325 0.000047251 0.000097704 3 6 -0.000455713 0.000311632 -0.000330565 4 6 -0.000758425 0.000317389 -0.000434698 5 6 -0.000756733 0.000107542 -0.000377162 6 6 -0.000240582 -0.000139070 0.000058980 7 1 -0.000069044 0.000060363 -0.000050595 8 1 0.000052831 -0.000027961 0.000060489 9 1 0.000025770 0.000005652 0.000022575 10 6 -0.000827870 0.000606919 -0.000924155 11 6 -0.001256458 0.000591281 -0.000855264 12 1 -0.000094515 0.000008399 -0.000054519 13 1 -0.000011559 -0.000026308 0.000015708 14 1 -0.000161509 0.000040816 -0.000142633 15 16 0.001897719 -0.000876562 0.001828324 16 8 0.000164520 -0.000562210 0.000357497 17 8 0.002466256 -0.000390112 0.000523260 18 1 -0.000086452 0.000051201 -0.000036222 19 1 -0.000074098 0.000065869 -0.000109407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466256 RMS 0.000616392 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.006125056 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 3.10097 # 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 -2.581394 -1.132896 0.285785 2 6 0 -1.539337 -1.385521 -0.530946 3 6 0 -0.598969 -0.332072 -0.943893 4 6 0 -0.852138 1.038586 -0.435103 5 6 0 -1.987733 1.220697 0.481245 6 6 0 -2.806017 0.204486 0.817888 7 1 0 1.124499 0.099350 -2.153067 8 1 0 -3.282660 -1.912911 0.580840 9 1 0 -1.353507 -2.385057 -0.923908 10 6 0 0.459743 -0.636685 -1.723469 11 6 0 -0.066248 2.086191 -0.748051 12 1 0 -2.135266 2.226315 0.876656 13 1 0 -3.648237 0.340869 1.493577 14 1 0 -0.208677 3.076195 -0.336658 15 16 0 2.102609 -0.304501 0.352388 16 8 0 1.835444 -1.405379 1.195028 17 8 0 1.950960 1.101034 0.447616 18 1 0 0.783034 2.030447 -1.416084 19 1 0 0.661040 -1.639407 -2.072299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347870 0.000000 3 C 2.466463 1.471248 0.000000 4 C 2.867986 2.521453 1.483801 0.000000 5 C 2.435168 2.831601 2.524040 1.470521 0.000000 6 C 1.456770 2.439663 2.874514 2.466445 1.347443 7 H 4.604354 3.454293 2.149086 2.782205 4.228831 8 H 1.089612 2.133866 3.467861 3.956123 3.392088 9 H 2.130486 1.089965 2.187345 3.494515 3.921500 10 C 3.678566 2.445238 1.349592 2.487460 3.781636 11 C 4.213941 3.777553 2.483977 1.346490 2.439744 12 H 3.439834 3.921968 3.495705 2.185824 1.090588 13 H 2.183781 3.395081 3.961331 3.467677 2.134523 14 H 4.871722 4.659969 3.483870 2.139061 2.697568 15 S 4.757159 3.900340 2.996602 3.339844 4.367348 16 O 4.517680 3.790584 3.413698 3.981632 4.692808 17 O 5.055578 4.395760 3.239170 2.939465 3.940654 18 H 4.921633 4.224419 2.777480 2.149395 3.454374 19 H 4.041101 2.698497 2.137767 3.484504 4.660127 6 7 8 9 10 6 C 0.000000 7 H 4.928143 0.000000 8 H 2.183289 5.562958 0.000000 9 H 3.442292 3.718015 2.491750 0.000000 10 C 4.222707 1.080835 4.576481 2.642722 0.000000 11 C 3.674141 2.709149 5.301327 4.656181 2.939756 12 H 2.130998 4.932471 4.305486 5.011779 4.657413 13 H 1.088343 6.011269 2.458914 4.305890 5.308531 14 H 4.040528 3.733405 5.931471 5.610773 4.019392 15 S 4.956850 2.719761 5.624971 4.231121 2.668059 16 O 4.927176 3.738903 5.179750 3.952097 3.316786 17 O 4.854867 2.906882 6.040893 4.995339 3.155473 18 H 4.605003 2.094965 6.005635 4.929881 2.704182 19 H 4.875819 1.801276 4.760958 2.435816 1.080580 11 12 13 14 15 11 C 0.000000 12 H 2.634415 0.000000 13 H 4.571837 2.494911 0.000000 14 H 1.081498 2.430261 4.760498 0.000000 15 S 3.410325 4.963816 5.898393 4.152822 0.000000 16 O 4.425274 5.390464 5.762749 5.158392 1.411861 17 O 2.543479 4.259998 5.746555 3.029915 1.416895 18 H 1.081968 3.716382 5.563898 1.800622 3.212593 19 H 4.020281 5.608874 5.933535 5.099585 3.120770 16 17 18 19 16 O 0.000000 17 O 2.618028 0.000000 18 H 4.441889 2.387727 0.000000 19 H 3.479859 3.940035 3.730058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5449981 0.7542730 0.6555203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.6800182812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000510 0.000259 -0.000335 Rot= 1.000000 0.000027 -0.000052 -0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102175921865E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=7.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=6.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.96D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=9.22D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155189 -0.000178024 0.000332088 2 6 0.000032901 0.000049538 0.000094661 3 6 -0.000430762 0.000296149 -0.000305683 4 6 -0.000716278 0.000293423 -0.000401657 5 6 -0.000731913 0.000100234 -0.000370950 6 6 -0.000238480 -0.000126020 0.000036757 7 1 -0.000064689 0.000057975 -0.000048401 8 1 0.000052366 -0.000024916 0.000057203 9 1 0.000025446 0.000006401 0.000021655 10 6 -0.000736523 0.000571270 -0.000802775 11 6 -0.001123865 0.000526924 -0.000725425 12 1 -0.000091999 0.000006816 -0.000054962 13 1 -0.000013154 -0.000023991 0.000011582 14 1 -0.000140900 0.000035990 -0.000117743 15 16 0.001748629 -0.000838483 0.001590744 16 8 0.000155372 -0.000478896 0.000363632 17 8 0.002261130 -0.000382719 0.000446127 18 1 -0.000079468 0.000047745 -0.000033802 19 1 -0.000063004 0.000060585 -0.000093052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261130 RMS 0.000559914 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 = 0.000000041 at pt 69 Maximum DWI gradient std dev = 0.005876711 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 3.37074 # 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 -2.579556 -1.135020 0.289508 2 6 0 -1.539012 -1.385030 -0.529763 3 6 0 -0.603621 -0.328733 -0.947473 4 6 0 -0.860095 1.042192 -0.439670 5 6 0 -1.996144 1.221973 0.476962 6 6 0 -2.808946 0.203047 0.818279 7 1 0 1.116567 0.107483 -2.158380 8 1 0 -3.276342 -1.917343 0.588961 9 1 0 -1.350044 -2.384688 -0.920963 10 6 0 0.451398 -0.630155 -1.732382 11 6 0 -0.079026 2.091876 -0.756037 12 1 0 -2.147877 2.228189 0.869233 13 1 0 -3.650551 0.337563 1.495147 14 1 0 -0.227324 3.083412 -0.350654 15 16 0 2.110028 -0.308157 0.358899 16 8 0 1.836765 -1.409344 1.198290 17 8 0 1.970082 1.097826 0.451231 18 1 0 0.773591 2.035922 -1.419717 19 1 0 0.653314 -1.631639 -2.084136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347755 0.000000 3 C 2.466686 1.471462 0.000000 4 C 2.868536 2.521994 1.484277 0.000000 5 C 2.435348 2.831772 2.524445 1.470763 0.000000 6 C 1.456928 2.439659 2.874739 2.466702 1.347350 7 H 4.604052 3.454285 2.148401 2.781158 4.228012 8 H 1.089593 2.133827 3.468104 3.956662 3.392161 9 H 2.130402 1.089983 2.187419 3.495025 3.921689 10 C 3.678262 2.444966 1.349075 2.487542 3.781804 11 C 4.214104 3.777782 2.484189 1.346103 2.439746 12 H 3.440000 3.922150 3.496140 2.185909 1.090582 13 H 2.183825 3.395023 3.961581 3.467948 2.134466 14 H 4.872162 4.660427 3.484326 2.138902 2.697893 15 S 4.762427 3.907028 3.011798 3.358986 4.383593 16 O 4.517192 3.792443 3.424544 3.995747 4.704820 17 O 5.070597 4.409157 3.258127 2.967609 3.968252 18 H 4.921374 4.224105 2.776927 2.148703 3.454177 19 H 4.041320 2.698738 2.137628 3.484832 4.660682 6 7 8 9 10 6 C 0.000000 7 H 4.927401 0.000000 8 H 2.183369 5.562864 0.000000 9 H 3.442344 3.718372 2.491768 0.000000 10 C 4.222551 1.080755 4.576192 2.642345 0.000000 11 C 3.674045 2.708103 5.301480 4.656428 2.940077 12 H 2.130917 4.931575 4.305511 5.011983 4.657763 13 H 1.088368 6.010541 2.458822 4.305876 5.308428 14 H 4.040752 3.732301 5.931858 5.611227 4.020001 15 S 4.966756 2.737959 5.626313 4.233454 2.688530 16 O 4.932224 3.753223 5.174283 3.949466 3.333949 17 O 4.875906 2.918790 6.052700 5.003405 3.171827 18 H 4.604631 2.093354 6.005419 4.929542 2.703615 19 H 4.876200 1.801294 4.761226 2.435878 1.080496 11 12 13 14 15 11 C 0.000000 12 H 2.634431 0.000000 13 H 4.571787 2.494848 0.000000 14 H 1.081421 2.430648 4.760793 0.000000 15 S 3.434414 4.982294 5.906969 4.179644 0.000000 16 O 4.443893 5.405302 5.766319 5.181172 1.411333 17 O 2.577688 4.290691 5.767086 3.068251 1.415945 18 H 1.081923 3.716347 5.563622 1.800545 3.231756 19 H 4.020539 5.609575 5.933994 5.100215 3.137203 16 17 18 19 16 O 0.000000 17 O 2.619498 0.000000 18 H 4.455800 2.410822 0.000000 19 H 3.496325 3.951195 3.729199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5386060 0.7500483 0.6523404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2897975842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000510 0.000262 -0.000320 Rot= 1.000000 0.000025 -0.000049 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104899637294E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.51D-05 Max=7.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.85D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.99D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148830 -0.000162914 0.000308896 2 6 0.000039753 0.000050475 0.000094819 3 6 -0.000400994 0.000279400 -0.000276062 4 6 -0.000672002 0.000271264 -0.000366654 5 6 -0.000703295 0.000092243 -0.000359195 6 6 -0.000237000 -0.000113637 0.000014745 7 1 -0.000060241 0.000055070 -0.000045665 8 1 0.000050920 -0.000021745 0.000053009 9 1 0.000025400 0.000007035 0.000021273 10 6 -0.000652709 0.000533927 -0.000693307 11 6 -0.001009044 0.000473519 -0.000613675 12 1 -0.000088737 0.000004962 -0.000054297 13 1 -0.000014741 -0.000021876 0.000007592 14 1 -0.000123888 0.000031994 -0.000097366 15 16 0.001605219 -0.000800003 0.001372555 16 8 0.000145839 -0.000404717 0.000364567 17 8 0.002072997 -0.000375174 0.000378022 18 1 -0.000073084 0.000044752 -0.000030695 19 1 -0.000053223 0.000055426 -0.000078563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072997 RMS 0.000508132 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 = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.005813959 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 3.64052 # 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 -2.577643 -1.137157 0.293295 2 6 0 -1.538542 -1.384484 -0.528453 3 6 0 -0.608367 -0.325250 -0.950993 4 6 0 -0.868303 1.045851 -0.444235 5 6 0 -2.004986 1.223289 0.472405 6 6 0 -2.812173 0.201597 0.818436 7 1 0 1.108375 0.115867 -2.163886 8 1 0 -3.269752 -1.921868 0.597248 9 1 0 -1.346228 -2.384264 -0.917752 10 6 0 0.443288 -0.623450 -1.740855 11 6 0 -0.091674 2.097536 -0.763475 12 1 0 -2.161225 2.230126 0.861283 13 1 0 -3.653327 0.334243 1.496271 14 1 0 -0.245479 3.090337 -0.363465 15 16 0 2.117519 -0.312020 0.365064 16 8 0 1.838128 -1.413032 1.201862 17 8 0 1.989388 1.094417 0.454591 18 1 0 0.763919 2.041658 -1.423264 19 1 0 0.646131 -1.623774 -2.095126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347655 0.000000 3 C 2.466880 1.471646 0.000000 4 C 2.869028 2.522467 1.484685 0.000000 5 C 2.435513 2.831920 2.524794 1.470973 0.000000 6 C 1.457066 2.439652 2.874928 2.466928 1.347272 7 H 4.603753 3.454253 2.147765 2.780167 4.227226 8 H 1.089575 2.133794 3.468316 3.957146 3.392232 9 H 2.130327 1.089999 2.187484 3.495472 3.921854 10 C 3.678000 2.444737 1.348622 2.487581 3.781932 11 C 4.214267 3.777979 2.484356 1.345774 2.439769 12 H 3.440147 3.922309 3.496521 2.185985 1.090576 13 H 2.183864 3.394973 3.961794 3.468185 2.134416 14 H 4.872579 4.660821 3.484697 2.138774 2.698224 15 S 4.767657 3.913480 3.026984 3.378448 4.400425 16 O 4.516706 3.794298 3.435606 4.010051 4.717184 17 O 5.085638 4.422399 3.277110 2.996105 3.996493 18 H 4.921125 4.223797 2.776411 2.148087 3.454001 19 H 4.041544 2.698985 2.137515 3.485090 4.661160 6 7 8 9 10 6 C 0.000000 7 H 4.926692 0.000000 8 H 2.183440 5.562754 0.000000 9 H 3.442386 3.718680 2.491782 0.000000 10 C 4.222404 1.080688 4.575946 2.642032 0.000000 11 C 3.673981 2.707080 5.301638 4.656634 2.940275 12 H 2.130845 4.930723 4.305532 5.012163 4.658058 13 H 1.088391 6.009845 2.458741 4.305866 5.308334 14 H 4.040993 3.731208 5.932234 5.611608 4.020425 15 S 4.977068 2.756275 5.627452 4.235252 2.708309 16 O 4.937543 3.768068 5.168647 3.946667 3.350911 17 O 4.897397 2.930899 6.064395 5.011076 3.187707 18 H 4.604288 2.091852 6.005207 4.929204 2.703048 19 H 4.876545 1.801318 4.761500 2.435991 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634475 0.000000 13 H 4.571764 2.494785 0.000000 14 H 1.081350 2.431060 4.761103 0.000000 15 S 3.458336 5.001638 5.916075 4.206013 0.000000 16 O 4.462149 5.420648 5.770244 5.203076 1.410857 17 O 2.611657 4.322363 5.788194 3.106050 1.415096 18 H 1.081888 3.716334 5.563363 1.800496 3.251177 19 H 4.020672 5.610183 5.934417 5.100634 3.152494 16 17 18 19 16 O 0.000000 17 O 2.620800 0.000000 18 H 4.469910 2.434211 0.000000 19 H 3.512179 3.961560 3.728360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5325513 0.7458186 0.6491082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9040885634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000510 0.000266 -0.000305 Rot= 1.000000 0.000023 -0.000046 -0.000092 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107373453224E-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.75D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139372 -0.000147380 0.000283112 2 6 0.000047945 0.000050357 0.000097194 3 6 -0.000368609 0.000262055 -0.000244034 4 6 -0.000627058 0.000250728 -0.000331055 5 6 -0.000671933 0.000083992 -0.000343407 6 6 -0.000236104 -0.000102205 -0.000006469 7 1 -0.000055899 0.000051895 -0.000042602 8 1 0.000048703 -0.000018620 0.000048324 9 1 0.000025536 0.000007608 0.000021319 10 6 -0.000577056 0.000496916 -0.000596030 11 6 -0.000909609 0.000428399 -0.000518550 12 1 -0.000084904 0.000002991 -0.000052783 13 1 -0.000016295 -0.000019969 0.000003801 14 1 -0.000109799 0.000028575 -0.000080845 15 16 0.001469622 -0.000760809 0.001177252 16 8 0.000136549 -0.000340099 0.000360642 17 8 0.001901569 -0.000367128 0.000317445 18 1 -0.000067295 0.000042068 -0.000027346 19 1 -0.000044733 0.000050628 -0.000065969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901569 RMS 0.000461184 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 = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.005914046 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 3.91029 # 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 -2.575696 -1.139289 0.297087 2 6 0 -1.537895 -1.383888 -0.526975 3 6 0 -0.613145 -0.321640 -0.954385 4 6 0 -0.876720 1.049560 -0.448748 5 6 0 -2.014230 1.224632 0.467620 6 6 0 -2.815725 0.200146 0.818324 7 1 0 1.099972 0.124476 -2.169533 8 1 0 -3.262982 -1.926445 0.605571 9 1 0 -1.342003 -2.383795 -0.914201 10 6 0 0.435427 -0.616594 -1.748871 11 6 0 -0.104233 2.103200 -0.770392 12 1 0 -2.175245 2.232093 0.852900 13 1 0 -3.656618 0.330918 1.496880 14 1 0 -0.263273 3.097044 -0.375224 15 16 0 2.125057 -0.316081 0.370867 16 8 0 1.839531 -1.416447 1.205724 17 8 0 2.008878 1.090801 0.457679 18 1 0 0.754041 2.047661 -1.426673 19 1 0 0.639489 -1.615835 -2.105274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347567 0.000000 3 C 2.467050 1.471806 0.000000 4 C 2.869468 2.522884 1.485036 0.000000 5 C 2.435662 2.832048 2.525093 1.471159 0.000000 6 C 1.457185 2.439640 2.875085 2.467127 1.347205 7 H 4.603460 3.454200 2.147178 2.779243 4.226485 8 H 1.089559 2.133765 3.468500 3.957580 3.392300 9 H 2.130261 1.090014 2.187540 3.495864 3.921998 10 C 3.677772 2.444538 1.348224 2.487593 3.782032 11 C 4.214425 3.778151 2.484491 1.345492 2.439804 12 H 3.440277 3.922447 3.496854 2.186055 1.090570 13 H 2.183897 3.394929 3.961977 3.468393 2.134372 14 H 4.872968 4.661164 3.485003 2.138671 2.698548 15 S 4.772860 3.919637 3.042051 3.398148 4.417788 16 O 4.516267 3.796092 3.446780 4.024486 4.729859 17 O 5.100727 4.435452 3.296047 3.024895 4.025345 18 H 4.920889 4.223501 2.775940 2.147539 3.453845 19 H 4.041763 2.699227 2.137423 3.485297 4.661573 6 7 8 9 10 6 C 0.000000 7 H 4.926022 0.000000 8 H 2.183504 5.562629 0.000000 9 H 3.442419 3.718941 2.491793 0.000000 10 C 4.222267 1.080630 4.575733 2.641766 0.000000 11 C 3.673938 2.706114 5.301793 4.656810 2.940397 12 H 2.130779 4.929929 4.305552 5.012321 4.658308 13 H 1.088413 6.009189 2.458672 4.305859 5.308250 14 H 4.041236 3.730167 5.932593 5.611930 4.020721 15 S 4.987789 2.774621 5.628439 4.236431 2.727352 16 O 4.943163 3.783351 5.162937 3.943602 3.367625 17 O 4.919362 2.943151 6.076031 5.018295 3.203094 18 H 4.603971 2.090491 6.004998 4.928878 2.702515 19 H 4.876855 1.801348 4.761768 2.436130 1.080345 11 12 13 14 15 11 C 0.000000 12 H 2.634536 0.000000 13 H 4.571756 2.494723 0.000000 14 H 1.081285 2.431474 4.761410 0.000000 15 S 3.482115 5.021767 5.925731 4.232044 0.000000 16 O 4.480086 5.436428 5.774575 5.224250 1.410432 17 O 2.645439 4.354955 5.809924 3.143471 1.414338 18 H 1.081861 3.716340 5.563119 1.800466 3.270797 19 H 4.020728 5.610710 5.934804 5.100910 3.166630 16 17 18 19 16 O 0.000000 17 O 2.621935 0.000000 18 H 4.484177 2.457840 0.000000 19 H 3.527401 3.971125 3.727576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268476 0.7415932 0.6458265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5233785334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000512 0.000270 -0.000290 Rot= 1.000000 0.000021 -0.000042 -0.000094 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109622237806E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.09D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.82D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.66D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127810 -0.000131980 0.000256422 2 6 0.000056570 0.000049501 0.000100776 3 6 -0.000335426 0.000244635 -0.000211538 4 6 -0.000582638 0.000231684 -0.000296077 5 6 -0.000638855 0.000075840 -0.000325091 6 6 -0.000235494 -0.000091925 -0.000026257 7 1 -0.000051787 0.000048605 -0.000039338 8 1 0.000045932 -0.000015655 0.000043481 9 1 0.000025735 0.000008178 0.000021649 10 6 -0.000509473 0.000461371 -0.000510437 11 6 -0.000823074 0.000389527 -0.000438017 12 1 -0.000080683 0.000001035 -0.000050685 13 1 -0.000017757 -0.000018273 0.000000272 14 1 -0.000098025 0.000025566 -0.000067499 15 16 0.001343035 -0.000720889 0.001005761 16 8 0.000127864 -0.000284618 0.000352419 17 8 0.001745757 -0.000358470 0.000263311 18 1 -0.000062045 0.000039579 -0.000024005 19 1 -0.000037444 0.000046288 -0.000055149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745757 RMS 0.000418908 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.006149204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.18007 # 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 -2.573748 -1.141400 0.300835 2 6 0 -1.537048 -1.383249 -0.525295 3 6 0 -0.617906 -0.317923 -0.957590 4 6 0 -0.885307 1.053312 -0.453166 5 6 0 -2.023844 1.225990 0.462646 6 6 0 -2.819626 0.198700 0.817911 7 1 0 1.091401 0.133287 -2.175266 8 1 0 -3.256112 -1.931035 0.613823 9 1 0 -1.337324 -2.383291 -0.910246 10 6 0 0.427826 -0.609608 -1.756419 11 6 0 -0.116731 2.108886 -0.776817 12 1 0 -2.189870 2.234058 0.844170 13 1 0 -3.660471 0.327596 1.496919 14 1 0 -0.280807 3.103587 -0.386051 15 16 0 2.132624 -0.320329 0.376303 16 8 0 1.840975 -1.419598 1.209847 17 8 0 2.028546 1.086981 0.460474 18 1 0 0.743984 2.053924 -1.429906 19 1 0 0.633381 -1.607835 -2.114598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347490 0.000000 3 C 2.467199 1.471944 0.000000 4 C 2.869863 2.523251 1.485339 0.000000 5 C 2.435798 2.832159 2.525351 1.471324 0.000000 6 C 1.457290 2.439626 2.875217 2.467303 1.347147 7 H 4.603175 3.454132 2.146638 2.778389 4.225793 8 H 1.089544 2.133740 3.468661 3.957968 3.392366 9 H 2.130201 1.090028 2.187590 3.496210 3.922123 10 C 3.677573 2.444364 1.347874 2.487587 3.782110 11 C 4.214573 3.778302 2.484604 1.345249 2.439847 12 H 3.440392 3.922566 3.497144 2.186121 1.090563 13 H 2.183926 3.394889 3.962135 3.468577 2.134334 14 H 4.873327 4.661462 3.485258 2.138587 2.698858 15 S 4.778053 3.925451 3.056909 3.418013 4.435626 16 O 4.515914 3.797772 3.457971 4.038998 4.742812 17 O 5.115885 4.448285 3.314871 3.053917 4.054774 18 H 4.920662 4.223220 2.775515 2.147053 3.453708 19 H 4.041974 2.699459 2.137348 3.485465 4.661930 6 7 8 9 10 6 C 0.000000 7 H 4.925395 0.000000 8 H 2.183563 5.562492 0.000000 9 H 3.442445 3.719159 2.491801 0.000000 10 C 4.222142 1.080583 4.575546 2.641536 0.000000 11 C 3.673909 2.705223 5.301939 4.656963 2.940472 12 H 2.130719 4.929196 4.305570 5.012457 4.658523 13 H 1.088433 6.008576 2.458613 4.305853 5.308176 14 H 4.041471 3.729199 5.932926 5.612205 4.020932 15 S 4.998918 2.792924 5.629322 4.236928 2.745638 16 O 4.949111 3.798987 5.157238 3.940188 3.384052 17 O 4.941819 2.955487 6.087656 5.025012 3.217971 18 H 4.603678 2.089284 6.004790 4.928567 2.702032 19 H 4.877133 1.801380 4.762027 2.436282 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.634611 0.000000 13 H 4.571757 2.494663 0.000000 14 H 1.081226 2.431881 4.761705 0.000000 15 S 3.505762 5.042593 5.935953 4.257820 0.000000 16 O 4.497738 5.452581 5.779360 5.244812 1.410052 17 O 2.679066 4.388399 5.832306 3.180631 1.413662 18 H 1.081839 3.716365 5.562890 1.800451 3.290561 19 H 4.020738 5.611167 5.935159 5.101089 3.179621 16 17 18 19 16 O 0.000000 17 O 2.622915 0.000000 18 H 4.498560 2.481655 0.000000 19 H 3.541984 3.979889 3.726864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5215060 0.7373796 0.6424985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1481235781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000514 0.000274 -0.000277 Rot= 1.000000 0.000020 -0.000039 -0.000096 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111669013536E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=8.29D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115097 -0.000117116 0.000230126 2 6 0.000064796 0.000048182 0.000104671 3 6 -0.000302834 0.000227552 -0.000180072 4 6 -0.000539613 0.000214002 -0.000262668 5 6 -0.000605000 0.000068065 -0.000305584 6 6 -0.000234746 -0.000082909 -0.000044101 7 1 -0.000047954 0.000045291 -0.000035997 8 1 0.000042817 -0.000012924 0.000038739 9 1 0.000025882 0.000008792 0.000022121 10 6 -0.000449500 0.000427787 -0.000435571 11 6 -0.000747114 0.000355400 -0.000369862 12 1 -0.000076242 -0.000000818 -0.000048246 13 1 -0.000019045 -0.000016788 -0.000002932 14 1 -0.000088053 0.000022865 -0.000056693 15 16 0.001226010 -0.000680382 0.000857247 16 8 0.000119951 -0.000237393 0.000340658 17 8 0.001604025 -0.000349239 0.000214858 18 1 -0.000057254 0.000037213 -0.000020780 19 1 -0.000031224 0.000042418 -0.000045913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604025 RMS 0.000380965 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 = 0.000000038 at pt 91 Maximum DWI gradient std dev = 0.006500999 at pt 95 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.44985 # 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 -2.571833 -1.143479 0.304502 2 6 0 -1.535985 -1.382569 -0.523388 3 6 0 -0.622610 -0.314113 -0.960564 4 6 0 -0.894029 1.057099 -0.457451 5 6 0 -2.033801 1.227350 0.457515 6 6 0 -2.823891 0.197265 0.817175 7 1 0 1.082698 0.142283 -2.181037 8 1 0 -3.249216 -1.935609 0.621922 9 1 0 -1.332162 -2.382757 -0.905843 10 6 0 0.420491 -0.602508 -1.763495 11 6 0 -0.129185 2.114601 -0.782774 12 1 0 -2.205041 2.235999 0.835160 13 1 0 -3.664918 0.324283 1.496344 14 1 0 -0.298156 3.110003 -0.396051 15 16 0 2.140202 -0.324749 0.381380 16 8 0 1.842461 -1.422499 1.214201 17 8 0 2.048380 1.082961 0.462953 18 1 0 0.733778 2.060431 -1.432928 19 1 0 0.627793 -1.599784 -2.123122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347423 0.000000 3 C 2.467329 1.472065 0.000000 4 C 2.870216 2.523575 1.485601 0.000000 5 C 2.435922 2.832255 2.525572 1.471472 0.000000 6 C 1.457382 2.439608 2.875327 2.467459 1.347097 7 H 4.602900 3.454052 2.146143 2.777605 4.225151 8 H 1.089530 2.133718 3.468800 3.958314 3.392429 9 H 2.130147 1.090042 2.187635 3.496515 3.922233 10 C 3.677399 2.444209 1.347564 2.487571 3.782171 11 C 4.214710 3.778434 2.484698 1.345040 2.439897 12 H 3.440494 3.922668 3.497397 2.186184 1.090556 13 H 2.183952 3.394851 3.962270 3.468740 2.134300 14 H 4.873653 4.661721 3.485472 2.138516 2.699153 15 S 4.783252 3.930895 3.071491 3.437979 4.453887 16 O 4.515683 3.799303 3.469106 4.053542 4.756015 17 O 5.131131 4.460872 3.333527 3.083113 4.084738 18 H 4.920443 4.222953 2.775135 2.146622 3.453592 19 H 4.042175 2.699679 2.137288 3.485603 4.662238 6 7 8 9 10 6 C 0.000000 7 H 4.924809 0.000000 8 H 2.183616 5.562347 0.000000 9 H 3.442464 3.719341 2.491807 0.000000 10 C 4.222027 1.080543 4.575382 2.641334 0.000000 11 C 3.673888 2.704411 5.302072 4.657094 2.940516 12 H 2.130665 4.928522 4.305588 5.012575 4.658707 13 H 1.088453 6.008005 2.458563 4.305846 5.308112 14 H 4.041695 3.728310 5.933231 5.612439 4.021081 15 S 5.010453 2.811123 5.630147 4.236703 2.763159 16 O 4.955412 3.814895 5.151626 3.936358 3.400156 17 O 4.964771 2.967844 6.099308 5.031189 3.232321 18 H 4.603408 2.088230 6.004581 4.928270 2.701604 19 H 4.877383 1.801414 4.762273 2.436440 1.080216 11 12 13 14 15 11 C 0.000000 12 H 2.634697 0.000000 13 H 4.571764 2.494607 0.000000 14 H 1.081172 2.432278 4.761984 0.000000 15 S 3.529278 5.064039 5.946748 4.283399 0.000000 16 O 4.515127 5.469054 5.784642 5.264857 1.409714 17 O 2.712546 4.422627 5.855362 3.217610 1.413058 18 H 1.081822 3.716411 5.562677 1.800446 3.310411 19 H 4.020722 5.611561 5.935481 5.101202 3.191493 16 17 18 19 16 O 0.000000 17 O 2.623757 0.000000 18 H 4.513011 2.505592 0.000000 19 H 3.555921 3.987854 3.726228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5165346 0.7331842 0.6391280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7787374529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000516 0.000278 -0.000263 Rot= 1.000000 0.000018 -0.000034 -0.000098 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113534542859E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=6.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.49D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=8.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102068 -0.000103090 0.000205161 2 6 0.000071971 0.000046649 0.000108162 3 6 -0.000271839 0.000211075 -0.000150669 4 6 -0.000498602 0.000197561 -0.000231509 5 6 -0.000571147 0.000060831 -0.000285953 6 6 -0.000233447 -0.000075138 -0.000059657 7 1 -0.000044408 0.000041999 -0.000032660 8 1 0.000039552 -0.000010454 0.000034276 9 1 0.000025886 0.000009478 0.000022618 10 6 -0.000396472 0.000396280 -0.000370351 11 6 -0.000679662 0.000324932 -0.000311901 12 1 -0.000071729 -0.000002518 -0.000045670 13 1 -0.000020085 -0.000015505 -0.000005769 14 1 -0.000079463 0.000020402 -0.000047879 15 16 0.001118661 -0.000639567 0.000729824 16 8 0.000112842 -0.000197343 0.000326194 17 8 0.001474643 -0.000339493 0.000171532 18 1 -0.000052830 0.000034920 -0.000017693 19 1 -0.000025940 0.000038982 -0.000038055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474643 RMS 0.000346926 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.006953628 at pt 95 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.71962 # 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 -2.569975 -1.145514 0.308062 2 6 0 -1.534700 -1.381850 -0.521238 3 6 0 -0.627228 -0.310224 -0.963275 4 6 0 -0.902858 1.060914 -0.461578 5 6 0 -2.044077 1.228705 0.452251 6 6 0 -2.828531 0.195844 0.816104 7 1 0 1.073901 0.151442 -2.186798 8 1 0 -3.242349 -1.940144 0.629811 9 1 0 -1.326508 -2.382192 -0.900963 10 6 0 0.413423 -0.595308 -1.770098 11 6 0 -0.141598 2.120345 -0.788278 12 1 0 -2.220707 2.237897 0.825919 13 1 0 -3.669980 0.320980 1.495129 14 1 0 -0.315365 3.116317 -0.405304 15 16 0 2.147780 -0.329325 0.386108 16 8 0 1.843993 -1.425161 1.218756 17 8 0 2.068363 1.078746 0.465093 18 1 0 0.723461 2.067156 -1.435699 19 1 0 0.622709 -1.591692 -2.130875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347363 0.000000 3 C 2.467442 1.472170 0.000000 4 C 2.870531 2.523861 1.485830 0.000000 5 C 2.436036 2.832338 2.525763 1.471604 0.000000 6 C 1.457463 2.439590 2.875418 2.467596 1.347054 7 H 4.602635 3.453965 2.145689 2.776886 4.224555 8 H 1.089516 2.133699 3.468922 3.958622 3.392489 9 H 2.130099 1.090055 2.187676 3.496786 3.922329 10 C 3.677245 2.444071 1.347290 2.487547 3.782217 11 C 4.214832 3.778546 2.484778 1.344858 2.439951 12 H 3.440586 3.922754 3.497615 2.186244 1.090548 13 H 2.183974 3.394817 3.962386 3.468885 2.134271 14 H 4.873947 4.661944 3.485652 2.138457 2.699431 15 S 4.788472 3.935956 3.085753 3.457995 4.472527 16 O 4.515604 3.800661 3.480126 4.068081 4.769447 17 O 5.146471 4.473192 3.351967 3.112425 4.115193 18 H 4.920230 4.222697 2.774793 2.146241 3.453495 19 H 4.042366 2.699886 2.137240 3.485717 4.662503 6 7 8 9 10 6 C 0.000000 7 H 4.924262 0.000000 8 H 2.183666 5.562196 0.000000 9 H 3.442479 3.719494 2.491811 0.000000 10 C 4.221921 1.080512 4.575239 2.641157 0.000000 11 C 3.673874 2.703678 5.302188 4.657204 2.940542 12 H 2.130616 4.927900 4.305605 5.012677 4.658862 13 H 1.088472 6.007473 2.458521 4.305839 5.308056 14 H 4.041905 3.727501 5.933506 5.612636 4.021188 15 S 5.022387 2.829170 5.630952 4.235740 2.779922 16 O 4.962083 3.830994 5.146157 3.932072 3.415909 17 O 4.988215 2.980163 6.111013 5.036799 3.246130 18 H 4.603158 2.087322 6.004367 4.927982 2.701233 19 H 4.877605 1.801449 4.762508 2.436601 1.080159 11 12 13 14 15 11 C 0.000000 12 H 2.634795 0.000000 13 H 4.571776 2.494554 0.000000 14 H 1.081122 2.432665 4.762246 0.000000 15 S 3.552650 5.086034 5.958117 4.308812 0.000000 16 O 4.532259 5.485810 5.790448 5.284451 1.409413 17 O 2.745869 4.457572 5.879095 3.254449 1.412519 18 H 1.081809 3.716476 5.562482 1.800448 3.330283 19 H 4.020690 5.611898 5.935773 5.101267 3.202283 16 17 18 19 16 O 0.000000 17 O 2.624481 0.000000 18 H 4.527472 2.529570 0.000000 19 H 3.569215 3.995022 3.725666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5119385 0.7290118 0.6357190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4155835512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000518 0.000282 -0.000250 Rot= 1.000000 0.000016 -0.000030 -0.000099 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115237187992E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089353 -0.000090062 0.000182078 2 6 0.000077649 0.000045051 0.000110828 3 6 -0.000243036 0.000195363 -0.000123953 4 6 -0.000459922 0.000182240 -0.000202960 5 6 -0.000537924 0.000054200 -0.000266960 6 6 -0.000231252 -0.000068509 -0.000072762 7 1 -0.000041137 0.000038760 -0.000029388 8 1 0.000036284 -0.000008242 0.000030185 9 1 0.000025680 0.000010245 0.000023043 10 6 -0.000349694 0.000366772 -0.000313698 11 6 -0.000619009 0.000297338 -0.000262203 12 1 -0.000067251 -0.000004056 -0.000043114 13 1 -0.000020829 -0.000014406 -0.000008230 14 1 -0.000071933 0.000018135 -0.000040608 15 16 0.001020764 -0.000598771 0.000621134 16 8 0.000106505 -0.000163350 0.000309827 17 8 0.001355905 -0.000329310 0.000132879 18 1 -0.000048689 0.000032677 -0.000014716 19 1 -0.000021464 0.000035927 -0.000031381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355905 RMS 0.000316336 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.007508289 at pt 95 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.98940 # 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 -2.568193 -1.147499 0.311499 2 6 0 -1.533197 -1.381091 -0.518840 3 6 0 -0.631742 -0.306268 -0.965705 4 6 0 -0.911770 1.064750 -0.465530 5 6 0 -2.054653 1.230048 0.446867 6 6 0 -2.833547 0.194439 0.814688 7 1 0 1.065038 0.160744 -2.192506 8 1 0 -3.235553 -1.944620 0.637456 9 1 0 -1.320367 -2.381593 -0.895596 10 6 0 0.406620 -0.588023 -1.776229 11 6 0 -0.153963 2.126113 -0.793336 12 1 0 -2.236831 2.239742 0.816471 13 1 0 -3.675662 0.317690 1.493261 14 1 0 -0.332459 3.122541 -0.413870 15 16 0 2.155352 -0.334039 0.390505 16 8 0 1.845574 -1.427600 1.223483 17 8 0 2.088471 1.074344 0.466873 18 1 0 0.713083 2.074069 -1.438170 19 1 0 0.618111 -1.583565 -2.137887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347309 0.000000 3 C 2.467542 1.472262 0.000000 4 C 2.870811 2.524114 1.486028 0.000000 5 C 2.436140 2.832411 2.525926 1.471724 0.000000 6 C 1.457536 2.439570 2.875492 2.467717 1.347017 7 H 4.602381 3.453874 2.145275 2.776228 4.224000 8 H 1.089504 2.133682 3.469028 3.958896 3.392546 9 H 2.130055 1.090067 2.187714 3.497025 3.922414 10 C 3.677110 2.443947 1.347046 2.487518 3.782249 11 C 4.214938 3.778639 2.484846 1.344700 2.440011 12 H 3.440669 3.922829 3.497803 2.186302 1.090540 13 H 2.183994 3.394784 3.962485 3.469014 2.134246 14 H 4.874209 4.662134 3.485803 2.138405 2.699695 15 S 4.793729 3.940637 3.099672 3.478023 4.491512 16 O 4.515696 3.801835 3.490992 4.082587 4.783095 17 O 5.161904 4.485228 3.370152 3.141801 4.146097 18 H 4.920022 4.222449 2.774487 2.145903 3.453418 19 H 4.042546 2.700081 2.137202 3.485812 4.662728 6 7 8 9 10 6 C 0.000000 7 H 4.923751 0.000000 8 H 2.183711 5.562043 0.000000 9 H 3.442489 3.719625 2.491813 0.000000 10 C 4.221823 1.080487 4.575113 2.641002 0.000000 11 C 3.673864 2.703020 5.302285 4.657292 2.940556 12 H 2.130572 4.927323 4.305622 5.012765 4.658989 13 H 1.088489 6.006975 2.458485 4.305831 5.308005 14 H 4.042101 3.726766 5.933748 5.612799 4.021262 15 S 5.034713 2.847023 5.631768 4.234047 2.795945 16 O 4.969135 3.847213 5.140874 3.927312 3.431290 17 O 5.012133 2.992386 6.122783 5.041825 3.259386 18 H 4.602930 2.086555 6.004149 4.927700 2.700915 19 H 4.877801 1.801483 4.762731 2.436766 1.080106 11 12 13 14 15 11 C 0.000000 12 H 2.634905 0.000000 13 H 4.571792 2.494507 0.000000 14 H 1.081075 2.433045 4.762494 0.000000 15 S 3.575858 5.108528 5.970054 4.334070 0.000000 16 O 4.549130 5.502825 5.796798 5.303635 1.409145 17 O 2.779003 4.493173 5.903493 3.291158 1.412036 18 H 1.081798 3.716563 5.562305 1.800455 3.350101 19 H 4.020650 5.612183 5.936033 5.101299 3.212039 16 17 18 19 16 O 0.000000 17 O 2.625106 0.000000 18 H 4.541874 2.553494 0.000000 19 H 3.581871 4.001401 3.725173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077205 0.7248660 0.6322757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0589689839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000521 0.000286 -0.000237 Rot= 1.000000 0.000015 -0.000025 -0.000100 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116792961589E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.69D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.68D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077375 -0.000078101 0.000161153 2 6 0.000081622 0.000043483 0.000112439 3 6 -0.000216766 0.000180489 -0.000100209 4 6 -0.000423721 0.000167908 -0.000177125 5 6 -0.000505734 0.000048187 -0.000249099 6 6 -0.000227982 -0.000062859 -0.000083458 7 1 -0.000038119 0.000035591 -0.000026234 8 1 0.000033126 -0.000006267 0.000026516 9 1 0.000025235 0.000011081 0.000023345 10 6 -0.000308474 0.000339106 -0.000264613 11 6 -0.000563760 0.000272045 -0.000219100 12 1 -0.000062880 -0.000005453 -0.000040686 13 1 -0.000021255 -0.000013468 -0.000010320 14 1 -0.000065212 0.000016035 -0.000034521 15 16 0.000931858 -0.000558363 0.000528677 16 8 0.000100883 -0.000134366 0.000292281 17 8 0.001246261 -0.000318715 0.000098491 18 1 -0.000044767 0.000030472 -0.000011820 19 1 -0.000017688 0.000033194 -0.000025717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246261 RMS 0.000288752 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 = 0.000000031 at pt 41 Maximum DWI gradient std dev = 0.008178473 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.25918 # 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 -2.566503 -1.149431 0.314805 2 6 0 -1.531484 -1.380292 -0.516192 3 6 0 -0.636141 -0.302255 -0.967844 4 6 0 -0.920745 1.068601 -0.469295 5 6 0 -2.065515 1.231376 0.441364 6 6 0 -2.838940 0.193050 0.812927 7 1 0 1.056139 0.170166 -2.198123 8 1 0 -3.228858 -1.949027 0.644842 9 1 0 -1.313754 -2.380954 -0.889744 10 6 0 0.400077 -0.580668 -1.781898 11 6 0 -0.166263 2.131895 -0.797943 12 1 0 -2.253385 2.241527 0.806823 13 1 0 -3.681964 0.314412 1.490738 14 1 0 -0.349443 3.128682 -0.421788 15 16 0 2.162915 -0.338872 0.394589 16 8 0 1.847210 -1.429825 1.228356 17 8 0 2.108677 1.069763 0.468272 18 1 0 0.702703 2.081137 -1.440276 19 1 0 0.613973 -1.575412 -2.144189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347262 0.000000 3 C 2.467629 1.472343 0.000000 4 C 2.871061 2.524337 1.486202 0.000000 5 C 2.436236 2.832475 2.526064 1.471833 0.000000 6 C 1.457601 2.439550 2.875552 2.467824 1.346985 7 H 4.602138 3.453781 2.144896 2.775626 4.223480 8 H 1.089493 2.133667 3.469121 3.959137 3.392601 9 H 2.130016 1.090079 2.187750 3.497236 3.922489 10 C 3.676989 2.443837 1.346828 2.487486 3.782267 11 C 4.215027 3.778713 2.484902 1.344562 2.440076 12 H 3.440744 3.922892 3.497964 2.186359 1.090532 13 H 2.184012 3.394754 3.962568 3.469129 2.134225 14 H 4.874441 4.662294 3.485929 2.138359 2.699945 15 S 4.799037 3.944954 3.113242 3.498033 4.510819 16 O 4.515978 3.802825 3.501677 4.097039 4.796954 17 O 5.177420 4.496967 3.388051 3.171188 4.177406 18 H 4.919815 4.222205 2.774212 2.145605 3.453359 19 H 4.042714 2.700266 2.137172 3.485891 4.662918 6 7 8 9 10 6 C 0.000000 7 H 4.923270 0.000000 8 H 2.183754 5.561891 0.000000 9 H 3.442496 3.719739 2.491814 0.000000 10 C 4.221728 1.080468 4.575002 2.640868 0.000000 11 C 3.673857 2.702435 5.302362 4.657356 2.940562 12 H 2.130533 4.926783 4.305640 5.012841 4.659090 13 H 1.088506 6.006507 2.458456 4.305823 5.307954 14 H 4.042284 3.726103 5.933959 5.612929 4.021313 15 S 5.047425 2.864652 5.632623 4.231647 2.811256 16 O 4.976576 3.863486 5.135808 3.922078 3.446287 17 O 5.036500 3.004459 6.134619 5.046255 3.272079 18 H 4.602721 2.085920 6.003925 4.927417 2.700647 19 H 4.877971 1.801516 4.762944 2.436937 1.080056 11 12 13 14 15 11 C 0.000000 12 H 2.635028 0.000000 13 H 4.571811 2.494464 0.000000 14 H 1.081033 2.433419 4.762727 0.000000 15 S 3.598874 5.131482 5.982552 4.359168 0.000000 16 O 4.565722 5.520091 5.803704 5.322429 1.408905 17 O 2.811900 4.529375 5.928534 3.327719 1.411603 18 H 1.081790 3.716670 5.562146 1.800466 3.369777 19 H 4.020606 5.612419 5.936262 5.101307 3.220815 16 17 18 19 16 O 0.000000 17 O 2.625649 0.000000 18 H 4.556133 2.577246 0.000000 19 H 3.593902 4.006999 3.724744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5038818 0.7207489 0.6288020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7091454102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000523 0.000289 -0.000224 Rot= 1.000000 0.000013 -0.000021 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118215710376E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.29D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.57D-09 Max=8.10D-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 0.000066333 -0.000067168 0.000142438 2 6 0.000083874 0.000041981 0.000112950 3 6 -0.000193092 0.000166431 -0.000079439 4 6 -0.000389957 0.000154460 -0.000153919 5 6 -0.000474825 0.000042748 -0.000232606 6 6 -0.000223599 -0.000058040 -0.000091932 7 1 -0.000035335 0.000032514 -0.000023244 8 1 0.000030142 -0.000004495 0.000023262 9 1 0.000024551 0.000011972 0.000023509 10 6 -0.000272213 0.000313111 -0.000222208 11 6 -0.000512850 0.000248650 -0.000181244 12 1 -0.000058660 -0.000006733 -0.000038450 13 1 -0.000021369 -0.000012669 -0.000012072 14 1 -0.000059113 0.000014080 -0.000029347 15 16 0.000851318 -0.000518660 0.000450078 16 8 0.000095923 -0.000109491 0.000274150 17 8 0.001144404 -0.000307721 0.000067957 18 1 -0.000041020 0.000028299 -0.000008974 19 1 -0.000014513 0.000030732 -0.000020911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144404 RMS 0.000263771 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.008975411 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.52896 # 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 -2.564913 -1.151305 0.317981 2 6 0 -1.529575 -1.379451 -0.513298 3 6 0 -0.640421 -0.298194 -0.969690 4 6 0 -0.929768 1.072459 -0.472867 5 6 0 -2.076655 1.232687 0.435738 6 6 0 -2.844707 0.191676 0.810820 7 1 0 1.047223 0.179685 -2.203619 8 1 0 -3.222284 -1.953356 0.651971 9 1 0 -1.306695 -2.380268 -0.883414 10 6 0 0.393782 -0.573257 -1.787114 11 6 0 -0.178473 2.137678 -0.802086 12 1 0 -2.270357 2.243250 0.796964 13 1 0 -3.688880 0.311146 1.487561 14 1 0 -0.366306 3.134738 -0.429075 15 16 0 2.170472 -0.343810 0.398379 16 8 0 1.848908 -1.431844 1.233355 17 8 0 2.128950 1.065011 0.469270 18 1 0 0.692392 2.088323 -1.441941 19 1 0 0.610269 -1.567241 -2.149816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347220 0.000000 3 C 2.467704 1.472414 0.000000 4 C 2.871282 2.524532 1.486353 0.000000 5 C 2.436325 2.832531 2.526182 1.471932 0.000000 6 C 1.457660 2.439529 2.875598 2.467918 1.346957 7 H 4.601905 3.453690 2.144549 2.775075 4.222988 8 H 1.089482 2.133655 3.469202 3.959348 3.392653 9 H 2.129980 1.090090 2.187784 3.497420 3.922557 10 C 3.676880 2.443739 1.346633 2.487451 3.782270 11 C 4.215099 3.778766 2.484947 1.344442 2.440146 12 H 3.440813 3.922947 3.498099 2.186413 1.090524 13 H 2.184028 3.394725 3.962636 3.469232 2.134207 14 H 4.874641 4.662423 3.486033 2.138318 2.700184 15 S 4.804413 3.948931 3.126470 3.518007 4.530433 16 O 4.516462 3.803642 3.512169 4.111419 4.811025 17 O 5.193004 4.508396 3.405635 3.200536 4.209080 18 H 4.919609 4.221963 2.773964 2.145341 3.453319 19 H 4.042871 2.700442 2.137148 3.485956 4.663073 6 7 8 9 10 6 C 0.000000 7 H 4.922814 0.000000 8 H 2.183795 5.561739 0.000000 9 H 3.442500 3.719843 2.491816 0.000000 10 C 4.221635 1.080454 4.574904 2.640755 0.000000 11 C 3.673852 2.701918 5.302417 4.657397 2.940566 12 H 2.130499 4.926270 4.305658 5.012907 4.659165 13 H 1.088522 6.006061 2.458432 4.305815 5.307900 14 H 4.042453 3.725507 5.934136 5.613025 4.021347 15 S 5.060521 2.882036 5.633539 4.228575 2.825890 16 O 4.984413 3.879757 5.130982 3.916382 3.460896 17 O 5.061287 3.016333 6.146513 5.050085 3.284204 18 H 4.602528 2.085415 6.003692 4.927130 2.700429 19 H 4.878116 1.801547 4.763146 2.437117 1.080011 11 12 13 14 15 11 C 0.000000 12 H 2.635163 0.000000 13 H 4.571834 2.494426 0.000000 14 H 1.080993 2.433790 4.762948 0.000000 15 S 3.621663 5.154873 5.995606 4.384086 0.000000 16 O 4.582006 5.537608 5.811173 5.340835 1.408690 17 O 2.844496 4.566129 5.954190 3.364089 1.411214 18 H 1.081784 3.716797 5.562004 1.800478 3.389213 19 H 4.020562 5.612608 5.936458 5.101299 3.228671 16 17 18 19 16 O 0.000000 17 O 2.626125 0.000000 18 H 4.570154 2.600691 0.000000 19 H 3.605330 4.011826 3.724376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004231 0.7166614 0.6253020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3663168930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000524 0.000292 -0.000210 Rot= 1.000000 0.000011 -0.000016 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119517387401E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.15D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.23D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.49D-09 Max=8.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056302 -0.000057196 0.000125827 2 6 0.000084520 0.000040533 0.000112478 3 6 -0.000171928 0.000153151 -0.000061487 4 6 -0.000358513 0.000141778 -0.000133128 5 6 -0.000445307 0.000037842 -0.000217562 6 6 -0.000218205 -0.000053889 -0.000098477 7 1 -0.000032767 0.000029543 -0.000020444 8 1 0.000027366 -0.000002896 0.000020403 9 1 0.000023645 0.000012899 0.000023530 10 6 -0.000240374 0.000288630 -0.000185687 11 6 -0.000465464 0.000226852 -0.000147554 12 1 -0.000054604 -0.000007937 -0.000036436 13 1 -0.000021197 -0.000011988 -0.000013533 14 1 -0.000053503 0.000012256 -0.000024882 15 16 0.000778441 -0.000479985 0.000383189 16 8 0.000091580 -0.000087936 0.000255890 17 8 0.001049299 -0.000296316 0.000040880 18 1 -0.000037431 0.000026164 -0.000006163 19 1 -0.000011860 0.000028495 -0.000016846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049299 RMS 0.000241045 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 = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.009919030 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.79874 # 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 -2.563434 -1.153120 0.321030 2 6 0 -1.527485 -1.378567 -0.510163 3 6 0 -0.644585 -0.294095 -0.971247 4 6 0 -0.938825 1.076317 -0.476240 5 6 0 -2.088071 1.233980 0.429977 6 6 0 -2.850846 0.190319 0.808364 7 1 0 1.038305 0.189279 -2.208971 8 1 0 -3.215846 -1.957598 0.658852 9 1 0 -1.299217 -2.379530 -0.876615 10 6 0 0.387723 -0.565804 -1.791894 11 6 0 -0.190558 2.143447 -0.805737 12 1 0 -2.287742 2.244911 0.786870 13 1 0 -3.696407 0.307891 1.483728 14 1 0 -0.383023 3.140702 -0.435730 15 16 0 2.178030 -0.348835 0.401893 16 8 0 1.850676 -1.433661 1.238463 17 8 0 2.149253 1.060097 0.469844 18 1 0 0.682229 2.095586 -1.443074 19 1 0 0.606967 -1.559060 -2.154804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347182 0.000000 3 C 2.467770 1.472478 0.000000 4 C 2.871477 2.524703 1.486485 0.000000 5 C 2.436408 2.832582 2.526280 1.472023 0.000000 6 C 1.457713 2.439509 2.875632 2.468000 1.346933 7 H 4.601681 3.453602 2.144231 2.774570 4.222520 8 H 1.089472 2.133644 3.469272 3.959533 3.392702 9 H 2.129948 1.090101 2.187816 3.497579 3.922617 10 C 3.676781 2.443653 1.346457 2.487415 3.782259 11 C 4.215151 3.778798 2.484983 1.344335 2.440220 12 H 3.440876 3.922994 3.498213 2.186466 1.090515 13 H 2.184043 3.394697 3.962690 3.469325 2.134193 14 H 4.874811 4.662523 3.486118 2.138280 2.700413 15 S 4.809875 3.952599 3.139373 3.537932 4.550352 16 O 4.517163 3.804300 3.522464 4.125714 4.825317 17 O 5.208637 4.519502 3.422880 3.229793 4.241077 18 H 4.919398 4.221717 2.773739 2.145109 3.453295 19 H 4.043016 2.700611 2.137130 3.486010 4.663195 6 7 8 9 10 6 C 0.000000 7 H 4.922378 0.000000 8 H 2.183833 5.561591 0.000000 9 H 3.442503 3.719941 2.491817 0.000000 10 C 4.221539 1.080445 4.574818 2.640664 0.000000 11 C 3.673848 2.701470 5.302448 4.657410 2.940570 12 H 2.130469 4.925776 4.305676 5.012965 4.659211 13 H 1.088537 6.005630 2.458414 4.305806 5.307840 14 H 4.042608 3.724976 5.934278 5.613087 4.021369 15 S 5.074002 2.899164 5.634541 4.224873 2.839890 16 O 4.992655 3.895983 5.126412 3.910249 3.475122 17 O 5.086462 3.027967 6.158449 5.053309 3.295755 18 H 4.602351 2.085040 6.003447 4.926831 2.700260 19 H 4.878233 1.801577 4.763338 2.437309 1.079968 11 12 13 14 15 11 C 0.000000 12 H 2.635312 0.000000 13 H 4.571859 2.494394 0.000000 14 H 1.080956 2.434162 4.763156 0.000000 15 S 3.644180 5.178691 6.009215 4.408794 0.000000 16 O 4.597944 5.555387 5.819217 5.358836 1.408495 17 O 2.876712 4.603391 5.980428 3.400206 1.410863 18 H 1.081779 3.716944 5.561877 1.800492 3.408300 19 H 4.020521 5.612751 5.936619 5.101280 3.235674 16 17 18 19 16 O 0.000000 17 O 2.626547 0.000000 18 H 4.583829 2.623671 0.000000 19 H 3.616186 4.015894 3.724065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4973455 0.7126035 0.6217791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.0306527742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000525 0.000293 -0.000196 Rot= 1.000000 0.000009 -0.000012 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120708367863E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.18D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=8.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047234 -0.000048088 0.000111140 2 6 0.000083760 0.000039120 0.000111178 3 6 -0.000153109 0.000140566 -0.000046092 4 6 -0.000329202 0.000129790 -0.000114450 5 6 -0.000417206 0.000033417 -0.000203952 6 6 -0.000211970 -0.000050294 -0.000103412 7 1 -0.000030403 0.000026684 -0.000017857 8 1 0.000024801 -0.000001436 0.000017899 9 1 0.000022551 0.000013847 0.000023428 10 6 -0.000212472 0.000265540 -0.000154336 11 6 -0.000421034 0.000206423 -0.000117213 12 1 -0.000050713 -0.000009090 -0.000034656 13 1 -0.000020781 -0.000011406 -0.000014761 14 1 -0.000048288 0.000010560 -0.000020976 15 16 0.000712497 -0.000442546 0.000326127 16 8 0.000087816 -0.000069098 0.000237855 17 8 0.000960180 -0.000284511 0.000016874 18 1 -0.000033992 0.000024066 -0.000003372 19 1 -0.000009668 0.000026456 -0.000013425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960180 RMS 0.000220285 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.011029597 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 6.06852 # 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 -2.562075 -1.154873 0.323955 2 6 0 -1.525230 -1.377639 -0.506791 3 6 0 -0.648634 -0.289965 -0.972517 4 6 0 -0.947902 1.080168 -0.479409 5 6 0 -2.099763 1.235253 0.424064 6 6 0 -2.857357 0.188979 0.805557 7 1 0 1.029393 0.198926 -2.214165 8 1 0 -3.209556 -1.961748 0.665500 9 1 0 -1.291349 -2.378733 -0.869352 10 6 0 0.381881 -0.558322 -1.796253 11 6 0 -0.202478 2.149182 -0.808859 12 1 0 -2.305540 2.246512 0.776506 13 1 0 -3.704543 0.304649 1.479233 14 1 0 -0.399557 3.146564 -0.441735 15 16 0 2.185599 -0.353933 0.405146 16 8 0 1.852525 -1.435276 1.243668 17 8 0 2.169550 1.055031 0.469971 18 1 0 0.672304 2.102885 -1.443568 19 1 0 0.604030 -1.550879 -2.159190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.467825 1.472534 0.000000 4 C 2.871648 2.524851 1.486601 0.000000 5 C 2.436484 2.832627 2.526361 1.472107 0.000000 6 C 1.457762 2.439489 2.875655 2.468071 1.346913 7 H 4.601464 3.453518 2.143940 2.774106 4.222066 8 H 1.089463 2.133635 3.469334 3.959690 3.392749 9 H 2.129920 1.090111 2.187848 3.497715 3.922671 10 C 3.676688 2.443577 1.346298 2.487379 3.782232 11 C 4.215181 3.778807 2.485011 1.344242 2.440299 12 H 3.440935 3.923035 3.498305 2.186518 1.090507 13 H 2.184058 3.394671 3.962730 3.469407 2.134180 14 H 4.874949 4.662594 3.486187 2.138245 2.700633 15 S 4.815444 3.955990 3.151971 3.557795 4.570579 16 O 4.518096 3.804821 3.532564 4.139909 4.839840 17 O 5.224296 4.530270 3.439759 3.258905 4.273362 18 H 4.919180 4.221463 2.773535 2.144905 3.453286 19 H 4.043149 2.700775 2.137116 3.486054 4.663285 6 7 8 9 10 6 C 0.000000 7 H 4.921955 0.000000 8 H 2.183869 5.561445 0.000000 9 H 3.442505 3.720039 2.491819 0.000000 10 C 4.221438 1.080438 4.574740 2.640595 0.000000 11 C 3.673842 2.701091 5.302452 4.657394 2.940579 12 H 2.130443 4.925292 4.305696 5.013015 4.659229 13 H 1.088552 6.005208 2.458400 4.305798 5.307768 14 H 4.042749 3.724510 5.934383 5.613114 4.021386 15 S 5.087876 2.916033 5.635649 4.220584 2.853302 16 O 5.001313 3.912131 5.122120 3.903705 3.488977 17 O 5.111991 3.039319 6.170410 5.055921 3.306727 18 H 4.602184 2.084801 6.003186 4.926516 2.700140 19 H 4.878323 1.801603 4.763520 2.437517 1.079927 11 12 13 14 15 11 C 0.000000 12 H 2.635475 0.000000 13 H 4.571885 2.494367 0.000000 14 H 1.080921 2.434538 4.763353 0.000000 15 S 3.666374 5.202937 6.023385 4.433251 0.000000 16 O 4.613485 5.573447 5.827850 5.376403 1.408318 17 O 2.908452 4.641123 6.007217 3.435991 1.410545 18 H 1.081777 3.717110 5.561763 1.800505 3.426917 19 H 4.020486 5.612851 5.936743 5.101256 3.241891 16 17 18 19 16 O 0.000000 17 O 2.626925 0.000000 18 H 4.597036 2.646012 0.000000 19 H 3.626506 4.019217 3.723811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4946518 0.7085743 0.6182367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7023109117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000525 0.000294 -0.000181 Rot= 1.000000 0.000007 -0.000007 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121797773824E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.20D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.13D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=8.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039026 -0.000039740 0.000098146 2 6 0.000081812 0.000037699 0.000109261 3 6 -0.000136383 0.000128618 -0.000032946 4 6 -0.000301865 0.000118454 -0.000097604 5 6 -0.000390466 0.000029435 -0.000191691 6 6 -0.000205138 -0.000047163 -0.000107095 7 1 -0.000028233 0.000023950 -0.000015493 8 1 0.000022439 -0.000000095 0.000015707 9 1 0.000021305 0.000014805 0.000023243 10 6 -0.000188121 0.000243736 -0.000127542 11 6 -0.000379141 0.000187196 -0.000089578 12 1 -0.000046978 -0.000010226 -0.000033105 13 1 -0.000020157 -0.000010914 -0.000015812 14 1 -0.000043401 0.000008977 -0.000017513 15 16 0.000652781 -0.000406564 0.000277279 16 8 0.000084609 -0.000052480 0.000220303 17 8 0.000876518 -0.000272286 -0.000004406 18 1 -0.000030731 0.000022024 -0.000000598 19 1 -0.000007875 0.000024574 -0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876518 RMS 0.000201261 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 = 0.000000019 at pt 61 Maximum DWI gradient std dev = 0.012333208 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 6.33830 # 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 -2.560845 -1.156564 0.326763 2 6 0 -1.522829 -1.376667 -0.503180 3 6 0 -0.652574 -0.285815 -0.973503 4 6 0 -0.956983 1.084003 -0.482365 5 6 0 -2.111735 1.236506 0.417978 6 6 0 -2.864246 0.187658 0.802386 7 1 0 1.020490 0.208600 -2.219192 8 1 0 -3.203427 -1.965799 0.671929 9 1 0 -1.283118 -2.377874 -0.861625 10 6 0 0.376235 -0.550828 -1.800213 11 6 0 -0.214183 2.154864 -0.811403 12 1 0 -2.323760 2.248054 0.765830 13 1 0 -3.713298 0.301426 1.474058 14 1 0 -0.415861 3.152309 -0.447054 15 16 0 2.193188 -0.359089 0.408151 16 8 0 1.854469 -1.436686 1.248960 17 8 0 2.189801 1.049823 0.469623 18 1 0 0.662711 2.110177 -1.443304 19 1 0 0.601419 -1.542709 -2.163016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.467872 1.472584 0.000000 4 C 2.871794 2.524977 1.486702 0.000000 5 C 2.436556 2.832669 2.526426 1.472184 0.000000 6 C 1.457807 2.439470 2.875666 2.468131 1.346895 7 H 4.601252 3.453439 2.143672 2.773680 4.221621 8 H 1.089455 2.133628 3.469386 3.959822 3.392792 9 H 2.129895 1.090120 2.187879 3.497828 3.922720 10 C 3.676599 2.443511 1.346154 2.487342 3.782186 11 C 4.215187 3.778792 2.485031 1.344159 2.440381 12 H 3.440991 3.923070 3.498376 2.186569 1.090498 13 H 2.184071 3.394645 3.962756 3.469479 2.134171 14 H 4.875052 4.662633 3.486241 2.138212 2.700846 15 S 4.821143 3.959138 3.164285 3.577585 4.591120 16 O 4.519282 3.805225 3.542472 4.153988 4.854612 17 O 5.239961 4.540685 3.456246 3.287811 4.305895 18 H 4.918948 4.221197 2.773349 2.144726 3.453292 19 H 4.043269 2.700936 2.137106 3.486090 4.663343 6 7 8 9 10 6 C 0.000000 7 H 4.921539 0.000000 8 H 2.183904 5.561300 0.000000 9 H 3.442507 3.720141 2.491823 0.000000 10 C 4.221327 1.080435 4.574670 2.640549 0.000000 11 C 3.673833 2.700783 5.302425 4.657345 2.940597 12 H 2.130421 4.924809 4.305716 5.013059 4.659217 13 H 1.088565 6.004786 2.458391 4.305791 5.307680 14 H 4.042876 3.724110 5.934448 5.613103 4.021403 15 S 5.102156 2.932648 5.636892 4.215748 2.866174 16 O 5.010408 3.928176 5.118128 3.896775 3.502481 17 O 5.137846 3.050355 6.182379 5.057914 3.317117 18 H 4.602025 2.084707 6.002900 4.926176 2.700075 19 H 4.878382 1.801627 4.763693 2.437745 1.079889 11 12 13 14 15 11 C 0.000000 12 H 2.635653 0.000000 13 H 4.571911 2.494346 0.000000 14 H 1.080888 2.434922 4.763538 0.000000 15 S 3.688185 5.227614 6.038130 4.457401 0.000000 16 O 4.628569 5.591808 5.837099 5.393489 1.408157 17 O 2.939606 4.679288 6.034531 3.471342 1.410257 18 H 1.081776 3.717297 5.561658 1.800519 3.444927 19 H 4.020461 5.612905 5.936827 5.101232 3.247397 16 17 18 19 16 O 0.000000 17 O 2.627269 0.000000 18 H 4.609643 2.667516 0.000000 19 H 3.636339 4.021812 3.723616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4923475 0.7045726 0.6146780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.3814578364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000525 0.000294 -0.000165 Rot= 1.000000 0.000005 -0.000002 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122793778807E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.09D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.10D-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 0.000031548 -0.000032051 0.000086617 2 6 0.000078900 0.000036225 0.000106930 3 6 -0.000121525 0.000117250 -0.000021754 4 6 -0.000276332 0.000107760 -0.000082309 5 6 -0.000365056 0.000025869 -0.000180712 6 6 -0.000197935 -0.000044455 -0.000109823 7 1 -0.000026253 0.000021346 -0.000013355 8 1 0.000020256 0.000001145 0.000013787 9 1 0.000019940 0.000015779 0.000023004 10 6 -0.000166950 0.000223150 -0.000104723 11 6 -0.000339523 0.000169023 -0.000064172 12 1 -0.000043378 -0.000011365 -0.000031776 13 1 -0.000019360 -0.000010504 -0.000016742 14 1 -0.000038794 0.000007509 -0.000014410 15 16 0.000598643 -0.000372188 0.000235320 16 8 0.000081940 -0.000037664 0.000203389 17 8 0.000797981 -0.000259695 -0.000023275 18 1 -0.000027674 0.000020037 0.000002168 19 1 -0.000006427 0.000022828 -0.000008164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797981 RMS 0.000183801 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 = 0.000000016 at pt 63 Maximum DWI gradient std dev = 0.013863213 at pt 191 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 6.60807 # 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 -2.559758 -1.158190 0.329455 2 6 0 -1.520297 -1.375653 -0.499330 3 6 0 -0.656411 -0.281656 -0.974208 4 6 0 -0.966052 1.087810 -0.485095 5 6 0 -2.123992 1.237739 0.411694 6 6 0 -2.871525 0.186359 0.798836 7 1 0 1.011590 0.218277 -2.224051 8 1 0 -3.197476 -1.969743 0.678154 9 1 0 -1.274548 -2.376953 -0.853426 10 6 0 0.370762 -0.543339 -1.803793 11 6 0 -0.225617 2.160468 -0.813307 12 1 0 -2.342410 2.249540 0.754796 13 1 0 -3.722686 0.298227 1.468172 14 1 0 -0.431872 3.157918 -0.451635 15 16 0 2.200811 -0.364289 0.410917 16 8 0 1.856523 -1.437882 1.254333 17 8 0 2.209963 1.044489 0.468767 18 1 0 0.653559 2.117416 -1.442146 19 1 0 0.599089 -1.534561 -2.166323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347091 0.000000 3 C 2.467910 1.472630 0.000000 4 C 2.871917 2.525083 1.486791 0.000000 5 C 2.436623 2.832708 2.526476 1.472255 0.000000 6 C 1.457850 2.439453 2.875665 2.468181 1.346880 7 H 4.601042 3.453366 2.143425 2.773288 4.221177 8 H 1.089447 2.133621 3.469431 3.959929 3.392833 9 H 2.129873 1.090128 2.187911 3.497917 3.922765 10 C 3.676512 2.443456 1.346022 2.487305 3.782119 11 C 4.215165 3.778748 2.485044 1.344085 2.440468 12 H 3.441043 3.923102 3.498428 2.186620 1.090489 13 H 2.184085 3.394622 3.962768 3.469543 2.134163 14 H 4.875119 4.662640 3.486283 2.138180 2.701055 15 S 4.827000 3.962076 3.176336 3.597284 4.611986 16 O 4.520748 3.805538 3.552195 4.167933 4.869650 17 O 5.255611 4.550730 3.472310 3.316445 4.338637 18 H 4.918696 4.220910 2.773181 2.144569 3.453309 19 H 4.043375 2.701095 2.137098 3.486119 4.663367 6 7 8 9 10 6 C 0.000000 7 H 4.921123 0.000000 8 H 2.183938 5.561157 0.000000 9 H 3.442510 3.720251 2.491828 0.000000 10 C 4.221204 1.080434 4.574606 2.640528 0.000000 11 C 3.673818 2.700553 5.302363 4.657259 2.940630 12 H 2.130404 4.924315 4.305736 5.013098 4.659169 13 H 1.088578 6.004355 2.458386 4.305785 5.307571 14 H 4.042988 3.723779 5.934467 5.613051 4.021425 15 S 5.116862 2.949014 5.638298 4.210403 2.878555 16 O 5.019967 3.944101 5.114466 3.889486 3.515655 17 O 5.163996 3.061045 6.194339 5.059276 3.326919 18 H 4.601869 2.084775 6.002584 4.925804 2.700070 19 H 4.878410 1.801647 4.763857 2.437999 1.079852 11 12 13 14 15 11 C 0.000000 12 H 2.635848 0.000000 13 H 4.571935 2.494332 0.000000 14 H 1.080858 2.435320 4.763712 0.000000 15 S 3.709538 5.252734 6.053473 4.481178 0.000000 16 O 4.643120 5.610495 5.846997 5.410033 1.408008 17 O 2.970046 4.717845 6.062347 3.506140 1.409995 18 H 1.081778 3.717505 5.561558 1.800532 3.462180 19 H 4.020452 5.612911 5.936868 5.101214 3.252263 16 17 18 19 16 O 0.000000 17 O 2.627584 0.000000 18 H 4.621500 2.687965 0.000000 19 H 3.645734 4.023694 3.723484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904416 0.7005970 0.6111062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0683015728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000524 0.000293 -0.000148 Rot= 1.000000 0.000003 0.000003 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703873030E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.10D-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 0.000024680 -0.000024944 0.000076339 2 6 0.000075225 0.000034686 0.000104366 3 6 -0.000108326 0.000106406 -0.000012213 4 6 -0.000252467 0.000097730 -0.000068334 5 6 -0.000340888 0.000022705 -0.000170925 6 6 -0.000190600 -0.000042134 -0.000111880 7 1 -0.000024456 0.000018875 -0.000011433 8 1 0.000018231 0.000002295 0.000012105 9 1 0.000018482 0.000016772 0.000022749 10 6 -0.000148637 0.000203727 -0.000085390 11 6 -0.000302021 0.000151782 -0.000040629 12 1 -0.000039903 -0.000012526 -0.000030660 13 1 -0.000018415 -0.000010172 -0.000017603 14 1 -0.000034440 0.000006153 -0.000011604 15 16 0.000549520 -0.000339544 0.000199109 16 8 0.000079788 -0.000024358 0.000187254 17 8 0.000724377 -0.000246759 -0.000039999 18 1 -0.000024869 0.000018112 0.000004938 19 1 -0.000005280 0.000021196 -0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724377 RMS 0.000167775 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.015656231 at pt 191 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 6.87785 # 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 -2.558833 -1.159747 0.332033 2 6 0 -1.517652 -1.374602 -0.495232 3 6 0 -0.660149 -0.277502 -0.974628 4 6 0 -0.975087 1.091577 -0.487582 5 6 0 -2.136540 1.238951 0.405187 6 6 0 -2.879207 0.185086 0.794882 7 1 0 1.002686 0.227928 -2.228747 8 1 0 -3.191727 -1.973572 0.684185 9 1 0 -1.265663 -2.375972 -0.844738 10 6 0 0.365437 -0.535874 -1.807016 11 6 0 -0.236710 2.165966 -0.814494 12 1 0 -2.361498 2.250972 0.743350 13 1 0 -3.732735 0.295063 1.461533 14 1 0 -0.447516 3.163367 -0.455409 15 16 0 2.208477 -0.369517 0.413450 16 8 0 1.858705 -1.438853 1.259783 17 8 0 2.229990 1.039043 0.467370 18 1 0 0.644963 2.124549 -1.439945 19 1 0 0.596991 -1.526453 -2.169150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347067 0.000000 3 C 2.467939 1.472671 0.000000 4 C 2.872016 2.525167 1.486868 0.000000 5 C 2.436685 2.832744 2.526510 1.472321 0.000000 6 C 1.457890 2.439437 2.875652 2.468221 1.346866 7 H 4.600831 3.453299 2.143196 2.772928 4.220724 8 H 1.089439 2.133616 3.469467 3.960008 3.392870 9 H 2.129855 1.090135 2.187943 3.497983 3.922806 10 C 3.676425 2.443412 1.345901 2.487269 3.782028 11 C 4.215109 3.778672 2.485051 1.344018 2.440560 12 H 3.441094 3.923130 3.498460 2.186670 1.090480 13 H 2.184098 3.394599 3.962764 3.469597 2.134158 14 H 4.875145 4.662611 3.486314 2.138150 2.701260 15 S 4.833046 3.964838 3.188141 3.616869 4.633186 16 O 4.522529 3.805785 3.561735 4.181715 4.884973 17 O 5.271225 4.560384 3.487914 3.344729 4.371546 18 H 4.918416 4.220597 2.773028 2.144432 3.453340 19 H 4.043466 2.701255 2.137092 3.486142 4.663354 6 7 8 9 10 6 C 0.000000 7 H 4.920697 0.000000 8 H 2.183970 5.561013 0.000000 9 H 3.442513 3.720374 2.491837 0.000000 10 C 4.221063 1.080434 4.574546 2.640535 0.000000 11 C 3.673795 2.700408 5.302258 4.657130 2.940684 12 H 2.130391 4.923799 4.305758 5.013132 4.659083 13 H 1.088590 6.003905 2.458386 4.305781 5.307436 14 H 4.043082 3.723522 5.934435 5.612951 4.021458 15 S 5.132018 2.965144 5.639902 4.204586 2.890491 16 O 5.030023 3.959895 5.111175 3.881865 3.528523 17 O 5.190414 3.071355 6.206276 5.059994 3.336128 18 H 4.601711 2.085029 6.002225 4.925388 2.700135 19 H 4.878402 1.801664 4.764013 2.438285 1.079817 11 12 13 14 15 11 C 0.000000 12 H 2.636063 0.000000 13 H 4.571954 2.494325 0.000000 14 H 1.080828 2.435737 4.763875 0.000000 15 S 3.730344 5.278302 6.069444 4.504496 0.000000 16 O 4.657050 5.629532 5.857591 5.425953 1.407871 17 O 2.999623 4.756752 6.090644 3.540241 1.409755 18 H 1.081782 3.717737 5.561459 1.800546 3.478508 19 H 4.020462 5.612866 5.936860 5.101208 3.256565 16 17 18 19 16 O 0.000000 17 O 2.627877 0.000000 18 H 4.632444 2.707117 0.000000 19 H 3.654748 4.024884 3.723420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4889467 0.6966463 0.6075249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7631168790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000522 0.000291 -0.000130 Rot= 1.000000 0.000000 0.000008 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124535082638E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.02D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018335 -0.000018337 0.000067122 2 6 0.000070934 0.000033053 0.000101755 3 6 -0.000096579 0.000096063 -0.000004095 4 6 -0.000230161 0.000088433 -0.000055465 5 6 -0.000317910 0.000019951 -0.000162284 6 6 -0.000183334 -0.000040211 -0.000113486 7 1 -0.000022839 0.000016537 -0.000009719 8 1 0.000016335 0.000003360 0.000010624 9 1 0.000016949 0.000017795 0.000022505 10 6 -0.000132892 0.000185426 -0.000069065 11 6 -0.000266544 0.000135353 -0.000018671 12 1 -0.000036532 -0.000013719 -0.000029750 13 1 -0.000017339 -0.000009925 -0.000018456 14 1 -0.000030324 0.000004909 -0.000009049 15 16 0.000504917 -0.000308738 0.000167761 16 8 0.000078141 -0.000012288 0.000171946 17 8 0.000655611 -0.000233566 -0.000054817 18 1 -0.000022374 0.000016243 0.000007723 19 1 -0.000004393 0.000019661 -0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655611 RMS 0.000153094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.017766424 at pt 191 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 = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 7.14761 # 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 -2.558091 -1.161231 0.334495 2 6 0 -1.514912 -1.373517 -0.490880 3 6 0 -0.663791 -0.273370 -0.974761 4 6 0 -0.984062 1.095287 -0.489804 5 6 0 -2.149382 1.240142 0.398429 6 6 0 -2.887313 0.183846 0.790495 7 1 0 0.993764 0.237519 -2.233285 8 1 0 -3.186211 -1.977272 0.690027 9 1 0 -1.256487 -2.374934 -0.835538 10 6 0 0.360232 -0.528459 -1.809900 11 6 0 -0.247385 2.171325 -0.814876 12 1 0 -2.381028 2.252352 0.731439 13 1 0 -3.743476 0.291948 1.454084 14 1 0 -0.462701 3.168628 -0.458287 15 16 0 2.216198 -0.374754 0.415751 16 8 0 1.861038 -1.439582 1.265306 17 8 0 2.249828 1.033507 0.465390 18 1 0 0.637049 2.131521 -1.436534 19 1 0 0.595074 -1.518407 -2.171541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.467959 1.472709 0.000000 4 C 2.872091 2.525232 1.486936 0.000000 5 C 2.436744 2.832778 2.526529 1.472383 0.000000 6 C 1.457929 2.439423 2.875626 2.468249 1.346855 7 H 4.600616 3.453240 2.142984 2.772596 4.220253 8 H 1.089431 2.133612 3.469496 3.960060 3.392903 9 H 2.129841 1.090142 2.187977 3.498025 3.922844 10 C 3.676334 2.443379 1.345790 2.487233 3.781908 11 C 4.215014 3.778559 2.485054 1.343958 2.440656 12 H 3.441143 3.923155 3.498470 2.186721 1.090470 13 H 2.184112 3.394577 3.962743 3.469643 2.134154 14 H 4.875125 4.662542 3.486336 2.138120 2.701465 15 S 4.839316 3.967454 3.199709 3.636305 4.654726 16 O 4.524664 3.805994 3.571094 4.195302 4.900598 17 O 5.286784 4.569626 3.503018 3.372574 4.404569 18 H 4.918097 4.220248 2.772890 2.144313 3.453382 19 H 4.043543 2.701418 2.137087 3.486159 4.663301 6 7 8 9 10 6 C 0.000000 7 H 4.920253 0.000000 8 H 2.184002 5.560867 0.000000 9 H 3.442518 3.720516 2.491850 0.000000 10 C 4.220898 1.080436 4.574489 2.640574 0.000000 11 C 3.673759 2.700360 5.302102 4.656950 2.940767 12 H 2.130382 4.923247 4.305781 5.013161 4.658950 13 H 1.088600 6.003424 2.458391 4.305780 5.307266 14 H 4.043158 3.723347 5.934342 5.612798 4.021509 15 S 5.147650 2.981042 5.641747 4.198331 2.902026 16 O 5.040616 3.975546 5.108305 3.873938 3.541109 17 O 5.217071 3.081256 6.218180 5.060052 3.344735 18 H 4.601546 2.085498 6.001812 4.924917 2.700282 19 H 4.878355 1.801677 4.764163 2.438611 1.079783 11 12 13 14 15 11 C 0.000000 12 H 2.636301 0.000000 13 H 4.571968 2.494326 0.000000 14 H 1.080800 2.436183 4.764025 0.000000 15 S 3.750494 5.304322 6.086078 4.527251 0.000000 16 O 4.670252 5.648939 5.868936 5.441152 1.407742 17 O 3.028165 4.795955 6.119405 3.573477 1.409537 18 H 1.081789 3.717996 5.561358 1.800558 3.493721 19 H 4.020498 5.612762 5.936797 5.101218 3.260378 16 17 18 19 16 O 0.000000 17 O 2.628153 0.000000 18 H 4.642291 2.724703 0.000000 19 H 3.663441 4.025404 3.723435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4878801 0.6927201 0.6039386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4662798233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000521 0.000288 -0.000111 Rot= 1.000000 -0.000003 0.000013 -0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125294140993E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.18D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012429 -0.000012176 0.000058795 2 6 0.000066142 0.000031328 0.000099224 3 6 -0.000086128 0.000086208 0.000002821 4 6 -0.000209328 0.000079977 -0.000043572 5 6 -0.000296051 0.000017616 -0.000154761 6 6 -0.000176313 -0.000038687 -0.000114826 7 1 -0.000021396 0.000014334 -0.000008195 8 1 0.000014551 0.000004338 0.000009328 9 1 0.000015360 0.000018857 0.000022301 10 6 -0.000119442 0.000168228 -0.000055345 11 6 -0.000233078 0.000119592 0.000001931 12 1 -0.000033247 -0.000014951 -0.000029038 13 1 -0.000016132 -0.000009766 -0.000019335 14 1 -0.000026434 0.000003778 -0.000006705 15 16 0.000464458 -0.000279829 0.000140502 16 8 0.000076969 -0.000001283 0.000157545 17 8 0.000591625 -0.000220194 -0.000067943 18 1 -0.000020258 0.000014426 0.000010551 19 1 -0.000003726 0.000018204 -0.000003277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591625 RMS 0.000139698 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 = 0.000000013 at pt 95 Maximum DWI gradient std dev = 0.020257405 at pt 287 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 = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 7.41738 # 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 -2.557559 -1.162638 0.336834 2 6 0 -1.512098 -1.372407 -0.486261 3 6 0 -0.667341 -0.269281 -0.974599 4 6 0 -0.992943 1.098920 -0.491732 5 6 0 -2.162517 1.241308 0.391391 6 6 0 -2.895865 0.182648 0.785638 7 1 0 0.984812 0.247009 -2.237677 8 1 0 -3.180967 -1.980828 0.695682 9 1 0 -1.247048 -2.373847 -0.825800 10 6 0 0.355119 -0.521124 -1.812465 11 6 0 -0.257551 2.176506 -0.814350 12 1 0 -2.400996 2.253681 0.719007 13 1 0 -3.754948 0.288899 1.445757 14 1 0 -0.477322 3.173666 -0.460167 15 16 0 2.223979 -0.379981 0.417816 16 8 0 1.863544 -1.440048 1.270896 17 8 0 2.269417 1.027905 0.462787 18 1 0 0.629955 2.138266 -1.431735 19 1 0 0.593281 -1.510451 -2.173536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347025 0.000000 3 C 2.467968 1.472744 0.000000 4 C 2.872140 2.525274 1.486995 0.000000 5 C 2.436799 2.832812 2.526531 1.472441 0.000000 6 C 1.457967 2.439412 2.875585 2.468266 1.346845 7 H 4.600391 3.453190 2.142785 2.772289 4.219752 8 H 1.089424 2.133609 3.469516 3.960081 3.392933 9 H 2.129832 1.090147 2.188012 3.498040 3.922879 10 C 3.676237 2.443359 1.345686 2.487198 3.781751 11 C 4.214872 3.778402 2.485052 1.343903 2.440759 12 H 3.441192 3.923178 3.498457 2.186773 1.090460 13 H 2.184127 3.394556 3.962702 3.469679 2.134153 14 H 4.875052 4.662427 3.486350 2.138091 2.701674 15 S 4.845845 3.969955 3.211045 3.655546 4.676604 16 O 4.527204 3.806197 3.580269 4.208650 4.916540 17 O 5.302267 4.578432 3.517573 3.399873 4.437643 18 H 4.917728 4.219851 2.772767 2.144211 3.453436 19 H 4.043603 2.701588 2.137082 3.486171 4.663202 6 7 8 9 10 6 C 0.000000 7 H 4.919778 0.000000 8 H 2.184033 5.560715 0.000000 9 H 3.442527 3.720683 2.491869 0.000000 10 C 4.220702 1.080438 4.574433 2.640649 0.000000 11 C 3.673709 2.700423 5.301885 4.656710 2.940886 12 H 2.130379 4.922642 4.305805 5.013186 4.658762 13 H 1.088610 6.002896 2.458400 4.305781 5.307053 14 H 4.043213 3.723264 5.934180 5.612581 4.021585 15 S 5.163782 2.996714 5.643878 4.191672 2.913197 16 O 5.051791 3.991041 5.105918 3.865734 3.553432 17 O 5.243932 3.090714 6.230039 5.059436 3.352730 18 H 4.601368 2.086221 6.001330 4.924374 2.700528 19 H 4.878261 1.801687 4.764306 2.438987 1.079750 11 12 13 14 15 11 C 0.000000 12 H 2.636570 0.000000 13 H 4.571973 2.494337 0.000000 14 H 1.080774 2.436668 4.764164 0.000000 15 S 3.769861 5.330787 6.103412 4.549317 0.000000 16 O 4.682602 5.668732 5.881096 5.455510 1.407622 17 O 3.055475 4.835383 6.148604 3.605649 1.409337 18 H 1.081800 3.718289 5.561249 1.800571 3.507609 19 H 4.020566 5.612592 5.936670 5.101252 3.263778 16 17 18 19 16 O 0.000000 17 O 2.628415 0.000000 18 H 4.650837 2.740428 0.000000 19 H 3.671871 4.025280 3.723540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4872628 0.6888192 0.6003530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1782992095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000518 0.000283 -0.000090 Rot= 1.000000 -0.000006 0.000019 -0.000099 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125987615487E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.95D-08 Max=6.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.15D-09 Max=8.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006903 -0.000006410 0.000051209 2 6 0.000060939 0.000029502 0.000096903 3 6 -0.000076834 0.000076848 0.000008709 4 6 -0.000189870 0.000072498 -0.000032526 5 6 -0.000275258 0.000015719 -0.000148345 6 6 -0.000169667 -0.000037572 -0.000116036 7 1 -0.000020117 0.000012271 -0.000006845 8 1 0.000012860 0.000005226 0.000008191 9 1 0.000013724 0.000019966 0.000022154 10 6 -0.000108043 0.000152113 -0.000043860 11 6 -0.000201660 0.000104348 0.000021347 12 1 -0.000030034 -0.000016223 -0.000028519 13 1 -0.000014788 -0.000009697 -0.000020290 14 1 -0.000022767 0.000002760 -0.000004536 15 16 0.000427809 -0.000252892 0.000116733 16 8 0.000076260 0.000008811 0.000144080 17 8 0.000532384 -0.000206724 -0.000079580 18 1 -0.000018595 0.000012647 0.000013455 19 1 -0.000003246 0.000016810 -0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532384 RMS 0.000127547 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 = 0.000000015 at pt 22 Maximum DWI gradient std dev = 0.023206795 at pt 287 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 = 0.26975 NET REACTION COORDINATE UP TO THIS POINT = 7.68713 # 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 -2.557270 -1.163960 0.339041 2 6 0 -1.509233 -1.371281 -0.481364 3 6 0 -0.670799 -0.265261 -0.974133 4 6 0 -1.001691 1.102454 -0.493333 5 6 0 -2.175936 1.242449 0.384047 6 6 0 -2.904882 0.181499 0.780270 7 1 0 0.975816 0.256350 -2.241931 8 1 0 -3.176045 -1.984221 0.701141 9 1 0 -1.237379 -2.372720 -0.815495 10 6 0 0.350072 -0.513907 -1.814731 11 6 0 -0.267104 2.181464 -0.812806 12 1 0 -2.421387 2.254960 0.706000 13 1 0 -3.767191 0.285940 1.436477 14 1 0 -0.491251 3.178439 -0.460930 15 16 0 2.231825 -0.385171 0.419641 16 8 0 1.866248 -1.440227 1.276547 17 8 0 2.288685 1.022270 0.459516 18 1 0 0.623827 2.144712 -1.425354 19 1 0 0.591554 -1.502621 -2.175176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347007 0.000000 3 C 2.467966 1.472777 0.000000 4 C 2.872161 2.525294 1.487046 0.000000 5 C 2.436851 2.832846 2.526516 1.472497 0.000000 6 C 1.458005 2.439403 2.875526 2.468271 1.346836 7 H 4.600151 3.453150 2.142599 2.772006 4.219205 8 H 1.089416 2.133607 3.469528 3.960069 3.392958 9 H 2.129828 1.090150 2.188050 3.498025 3.922912 10 C 3.676131 2.443352 1.345588 2.487163 3.781551 11 C 4.214673 3.778192 2.485047 1.343853 2.440870 12 H 3.441241 3.923198 3.498417 2.186826 1.090449 13 H 2.184144 3.394536 3.962639 3.469705 2.134153 14 H 4.874917 4.662259 3.486357 2.138062 2.701890 15 S 4.852673 3.972372 3.222144 3.674530 4.698805 16 O 4.530204 3.806425 3.589250 4.221703 4.932804 17 O 5.317649 4.586777 3.531520 3.426502 4.470684 18 H 4.917294 4.219392 2.772657 2.144125 3.453504 19 H 4.043645 2.701768 2.137077 3.486179 4.663050 6 7 8 9 10 6 C 0.000000 7 H 4.919260 0.000000 8 H 2.184064 5.560556 0.000000 9 H 3.442538 3.720882 2.491895 0.000000 10 C 4.220467 1.080441 4.574378 2.640769 0.000000 11 C 3.673639 2.700613 5.301594 4.656397 2.941051 12 H 2.130381 4.921963 4.305831 5.013207 4.658507 13 H 1.088619 6.002306 2.458414 4.305787 5.306784 14 H 4.043246 3.723284 5.933935 5.612289 4.021693 15 S 5.180437 3.012154 5.646349 4.184650 2.924036 16 O 5.063593 4.006361 5.104091 3.857290 3.565509 17 O 5.270950 3.099689 6.241846 5.058136 3.360098 18 H 4.601171 2.087247 6.000758 4.923740 2.700891 19 H 4.878113 1.801692 4.764445 2.439426 1.079718 11 12 13 14 15 11 C 0.000000 12 H 2.636874 0.000000 13 H 4.571968 2.494359 0.000000 14 H 1.080748 2.437204 4.764293 0.000000 15 S 3.788296 5.357674 6.121481 4.570542 0.000000 16 O 4.693957 5.688915 5.894138 5.468885 1.407508 17 O 3.081329 4.874941 6.178209 3.636526 1.409153 18 H 1.081816 3.718623 5.561129 1.800584 3.519939 19 H 4.020675 5.612344 5.936467 5.101316 3.266842 16 17 18 19 16 O 0.000000 17 O 2.628666 0.000000 18 H 4.657861 2.753972 0.000000 19 H 3.680099 4.024541 3.723750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4871196 0.6849460 0.5967755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8998472685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000514 0.000276 -0.000068 Rot= 1.000000 -0.000010 0.000025 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126621994444E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=8.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001740 -0.000001021 0.000044247 2 6 0.000055377 0.000027592 0.000094881 3 6 -0.000068566 0.000068002 0.000013734 4 6 -0.000171710 0.000066184 -0.000022264 5 6 -0.000255451 0.000014280 -0.000143041 6 6 -0.000163513 -0.000036857 -0.000117225 7 1 -0.000018991 0.000010351 -0.000005649 8 1 0.000011243 0.000006012 0.000007197 9 1 0.000012042 0.000021117 0.000022075 10 6 -0.000098478 0.000137082 -0.000034287 11 6 -0.000172349 0.000089421 0.000039751 12 1 -0.000026884 -0.000017522 -0.000028192 13 1 -0.000013293 -0.000009718 -0.000021354 14 1 -0.000019327 0.000001849 -0.000002520 15 16 0.000394741 -0.000227970 0.000095952 16 8 0.000075983 0.000018106 0.000131588 17 8 0.000477823 -0.000193254 -0.000089933 18 1 -0.000017465 0.000010882 0.000016480 19 1 -0.000002921 0.000015465 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477823 RMS 0.000116619 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 = 0.000000016 at pt 8 Maximum DWI gradient std dev = 0.026703197 at pt 287 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 = 0.26974 NET REACTION COORDINATE UP TO THIS POINT = 7.95687 # 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 -2.557260 -1.165190 0.341103 2 6 0 -1.506344 -1.370152 -0.476182 3 6 0 -0.674165 -0.261341 -0.973353 4 6 0 -1.010256 1.105862 -0.494569 5 6 0 -2.189621 1.243561 0.376373 6 6 0 -2.914382 0.180414 0.774352 7 1 0 0.966768 0.265485 -2.246056 8 1 0 -3.171506 -1.987428 0.706394 9 1 0 -1.227524 -2.371567 -0.804598 10 6 0 0.345063 -0.506852 -1.816713 11 6 0 -0.275932 2.186144 -0.810121 12 1 0 -2.442166 2.256191 0.692371 13 1 0 -3.780237 0.283094 1.426166 14 1 0 -0.504346 3.182898 -0.460445 15 16 0 2.239733 -0.390294 0.421215 16 8 0 1.869175 -1.440093 1.282249 17 8 0 2.307546 1.016640 0.455535 18 1 0 0.618819 2.150774 -1.417197 19 1 0 0.589830 -1.494963 -2.176500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346992 0.000000 3 C 2.467951 1.472808 0.000000 4 C 2.872150 2.525289 1.487090 0.000000 5 C 2.436901 2.832881 2.526479 1.472550 0.000000 6 C 1.458044 2.439398 2.875447 2.468261 1.346829 7 H 4.599890 3.453121 2.142424 2.771744 4.218596 8 H 1.089408 2.133607 3.469529 3.960019 3.392978 9 H 2.129830 1.090152 2.188091 3.497977 3.922943 10 C 3.676011 2.443362 1.345495 2.487127 3.781295 11 C 4.214406 3.777919 2.485039 1.343806 2.440991 12 H 3.441291 3.923218 3.498346 2.186881 1.090437 13 H 2.184162 3.394516 3.962548 3.469721 2.134156 14 H 4.874711 4.662028 3.486358 2.138033 2.702118 15 S 4.859837 3.974737 3.232993 3.693178 4.721299 16 O 4.533723 3.806718 3.598024 4.234394 4.949387 17 O 5.332899 4.594631 3.544793 3.452313 4.503584 18 H 4.916779 4.218856 2.772562 2.144054 3.453587 19 H 4.043668 2.701963 2.137071 3.486182 4.662835 6 7 8 9 10 6 C 0.000000 7 H 4.918681 0.000000 8 H 2.184094 5.560385 0.000000 9 H 3.442555 3.721124 2.491932 0.000000 10 C 4.220182 1.080443 4.574322 2.640940 0.000000 11 C 3.673545 2.700952 5.301214 4.655996 2.941274 12 H 2.130390 4.921187 4.305860 5.013224 4.658170 13 H 1.088627 6.001631 2.458434 4.305797 5.306447 14 H 4.043255 3.723423 5.933592 5.611908 4.021842 15 S 5.197626 3.027345 5.649218 4.177311 2.934566 16 O 5.076064 4.021477 5.102905 3.848652 3.577348 17 O 5.298062 3.108137 6.253588 5.056146 3.366820 18 H 4.600947 2.088633 6.000076 4.922990 2.701395 19 H 4.877901 1.801693 4.764582 2.439943 1.079686 11 12 13 14 15 11 C 0.000000 12 H 2.637225 0.000000 13 H 4.571951 2.494394 0.000000 14 H 1.080723 2.437809 4.764412 0.000000 15 S 3.805626 5.384940 6.140310 4.590750 0.000000 16 O 4.704157 5.709477 5.908125 5.481116 1.407400 17 O 3.105477 4.914503 6.208165 3.665847 1.408985 18 H 1.081837 3.719007 5.560992 1.800598 3.530459 19 H 4.020832 5.612003 5.936175 5.101416 3.269648 16 17 18 19 16 O 0.000000 17 O 2.628910 0.000000 18 H 4.663124 2.764992 0.000000 19 H 3.688182 4.023222 3.724082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4874770 0.6811053 0.5932162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6317880296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000509 0.000266 -0.000043 Rot= 1.000000 -0.000014 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127203739850E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.11D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003086 0.000004009 0.000037778 2 6 0.000049484 0.000025598 0.000093254 3 6 -0.000061218 0.000059714 0.000018001 4 6 -0.000154727 0.000061239 -0.000012718 5 6 -0.000236572 0.000013323 -0.000138863 6 6 -0.000157928 -0.000036512 -0.000118467 7 1 -0.000018005 0.000008586 -0.000004591 8 1 0.000009690 0.000006684 0.000006331 9 1 0.000010331 0.000022292 0.000022067 10 6 -0.000090531 0.000123115 -0.000026314 11 6 -0.000145259 0.000074594 0.000057289 12 1 -0.000023779 -0.000018829 -0.000028040 13 1 -0.000011626 -0.000009832 -0.000022556 14 1 -0.000016120 0.000001040 -0.000000632 15 16 0.000365055 -0.000205100 0.000077769 16 8 0.000076121 0.000026715 0.000120076 17 8 0.000427846 -0.000179899 -0.000099208 18 1 -0.000016955 0.000009107 0.000019660 19 1 -0.000002722 0.000014156 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427846 RMS 0.000106902 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 = 0.000000015 at pt 22 Maximum DWI gradient std dev = 0.030847691 at pt 287 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 = 0.26973 NET REACTION COORDINATE UP TO THIS POINT = 8.22660 # 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 -2.557568 -1.166319 0.343002 2 6 0 -1.503467 -1.369032 -0.470710 3 6 0 -0.677435 -0.257555 -0.972249 4 6 0 -1.018582 1.109113 -0.495401 5 6 0 -2.203535 1.244643 0.368352 6 6 0 -2.924374 0.179405 0.767843 7 1 0 0.957665 0.274346 -2.250057 8 1 0 -3.167417 -1.990422 0.711418 9 1 0 -1.217538 -2.370403 -0.793095 10 6 0 0.340071 -0.500014 -1.818426 11 6 0 -0.283913 2.190489 -0.806175 12 1 0 -2.463271 2.257374 0.678084 13 1 0 -3.794108 0.280394 1.414750 14 1 0 -0.516453 3.186989 -0.458579 15 16 0 2.247694 -0.395315 0.422527 16 8 0 1.872347 -1.439618 1.287990 17 8 0 2.325900 1.011060 0.450804 18 1 0 0.615081 2.156360 -1.407072 19 1 0 0.588047 -1.487532 -2.177549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346978 0.000000 3 C 2.467922 1.472837 0.000000 4 C 2.872105 2.525257 1.487127 0.000000 5 C 2.436949 2.832917 2.526419 1.472601 0.000000 6 C 1.458084 2.439395 2.875342 2.468235 1.346823 7 H 4.599602 3.453105 2.142257 2.771499 4.217906 8 H 1.089399 2.133608 3.469520 3.959926 3.392993 9 H 2.129839 1.090152 2.188135 3.497890 3.922972 10 C 3.675873 2.443391 1.345407 2.487091 3.780973 11 C 4.214057 3.777571 2.485027 1.343761 2.441125 12 H 3.441344 3.923236 3.498240 2.186938 1.090423 13 H 2.184182 3.394496 3.962424 3.469725 2.134161 14 H 4.874421 4.661724 3.486353 2.138004 2.702364 15 S 4.867373 3.977085 3.243571 3.711395 4.744032 16 O 4.537824 3.807115 3.606569 4.246644 4.966267 17 O 5.347978 4.601965 3.557314 3.477136 4.536204 18 H 4.916162 4.218223 2.772481 2.143997 3.453687 19 H 4.043668 2.702179 2.137063 3.486179 4.662545 6 7 8 9 10 6 C 0.000000 7 H 4.918024 0.000000 8 H 2.184125 5.560198 0.000000 9 H 3.442577 3.721417 2.491982 0.000000 10 C 4.219833 1.080446 4.574264 2.641174 0.000000 11 C 3.673422 2.701465 5.300726 4.655488 2.941567 12 H 2.130406 4.920286 4.305892 5.013237 4.657733 13 H 1.088634 6.000849 2.458459 4.305812 5.306024 14 H 4.043236 3.723695 5.933135 5.611420 4.022041 15 S 5.215346 3.042256 5.652544 4.169717 2.944802 16 O 5.089236 4.036347 5.102455 3.839878 3.588948 17 O 5.325180 3.116001 6.265249 5.053468 3.372872 18 H 4.600690 2.090445 5.999257 4.922097 2.702067 19 H 4.877614 1.801691 4.764718 2.440556 1.079654 11 12 13 14 15 11 C 0.000000 12 H 2.637632 0.000000 13 H 4.571919 2.494444 0.000000 14 H 1.080699 2.438501 4.764523 0.000000 15 S 3.821665 5.412510 6.159907 4.609746 0.000000 16 O 4.713031 5.730386 5.923109 5.492027 1.407296 17 O 3.127646 4.953900 6.238394 3.693320 1.408832 18 H 1.081864 3.719453 5.560833 1.800613 3.538912 19 H 4.021047 5.611552 5.935778 5.101562 3.272271 16 17 18 19 16 O 0.000000 17 O 2.629147 0.000000 18 H 4.666383 2.773142 0.000000 19 H 3.696172 4.021360 3.724555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4883621 0.6773050 0.5896881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3751858560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000503 0.000254 -0.000017 Rot= 1.000000 -0.000019 0.000038 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127739305062E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.87D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.10D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007577 0.000008660 0.000031699 2 6 0.000043288 0.000023554 0.000092048 3 6 -0.000054690 0.000052006 0.000021646 4 6 -0.000138782 0.000057889 -0.000003874 5 6 -0.000218552 0.000012843 -0.000135796 6 6 -0.000152958 -0.000036472 -0.000119813 7 1 -0.000017139 0.000006984 -0.000003654 8 1 0.000008191 0.000007224 0.000005579 9 1 0.000008596 0.000023460 0.000022129 10 6 -0.000083996 0.000110216 -0.000019678 11 6 -0.000120519 0.000059617 0.000074098 12 1 -0.000020732 -0.000020101 -0.000028054 13 1 -0.000009775 -0.000010019 -0.000023913 14 1 -0.000013158 0.000000319 0.000001157 15 16 0.000338617 -0.000184283 0.000061814 16 8 0.000076638 0.000034671 0.000109597 17 8 0.000382307 -0.000166731 -0.000107620 18 1 -0.000017132 0.000007286 0.000023025 19 1 -0.000002629 0.000012876 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382307 RMS 0.000098386 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 = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.035726123 at pt 382 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 = 0.26971 NET REACTION COORDINATE UP TO THIS POINT = 8.49630 # 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 -2.558234 -1.167336 0.344718 2 6 0 -1.500638 -1.367938 -0.464953 3 6 0 -0.680603 -0.253944 -0.970814 4 6 0 -1.026604 1.112173 -0.495789 5 6 0 -2.217627 1.245691 0.359977 6 6 0 -2.934850 0.178488 0.760714 7 1 0 0.948516 0.282859 -2.253932 8 1 0 -3.163854 -1.993173 0.716186 9 1 0 -1.207494 -2.369245 -0.780985 10 6 0 0.335078 -0.493452 -1.819882 11 6 0 -0.290925 2.194433 -0.800856 12 1 0 -2.484615 2.258513 0.663123 13 1 0 -3.808803 0.277873 1.402169 14 1 0 -0.527409 3.190656 -0.455201 15 16 0 2.255695 -0.400195 0.423565 16 8 0 1.875786 -1.438774 1.293750 17 8 0 2.343629 1.005582 0.445291 18 1 0 0.612752 2.161368 -1.394809 19 1 0 0.586147 -1.480390 -2.178360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.467875 1.472866 0.000000 4 C 2.872021 2.525195 1.487159 0.000000 5 C 2.436995 2.832956 2.526332 1.472650 0.000000 6 C 1.458127 2.439397 2.875207 2.468191 1.346818 7 H 4.599276 3.453105 2.142097 2.771268 4.217111 8 H 1.089390 2.133611 3.469499 3.959785 3.393003 9 H 2.129858 1.090149 2.188183 3.497761 3.922999 10 C 3.675713 2.443442 1.345321 2.487053 3.780569 11 C 4.213612 3.777132 2.485013 1.343718 2.441276 12 H 3.441401 3.923253 3.498092 2.187000 1.090408 13 H 2.184205 3.394475 3.962261 3.469716 2.134169 14 H 4.874034 4.661335 3.486344 2.137974 2.702636 15 S 4.875308 3.979451 3.253848 3.729069 4.766927 16 O 4.542563 3.807663 3.614858 4.258363 4.983404 17 O 5.362830 4.608745 3.568997 3.500780 4.568368 18 H 4.915423 4.217470 2.772413 2.143954 3.453808 19 H 4.043644 2.702421 2.137052 3.486171 4.662169 6 7 8 9 10 6 C 0.000000 7 H 4.917266 0.000000 8 H 2.184156 5.559992 0.000000 9 H 3.442606 3.721775 2.492047 0.000000 10 C 4.219408 1.080447 4.574202 2.641483 0.000000 11 C 3.673265 2.702176 5.300112 4.654853 2.941942 12 H 2.130431 4.919228 4.305927 5.013245 4.657176 13 H 1.088640 5.999932 2.458491 4.305834 5.305497 14 H 4.043188 3.724119 5.932543 5.610806 4.022299 15 S 5.233574 3.056840 5.656387 4.161944 2.954745 16 O 5.103125 4.050914 5.102834 3.831047 3.600294 17 O 5.352187 3.123215 6.276805 5.050117 3.378223 18 H 4.600388 2.092755 5.998272 4.921030 2.702936 19 H 4.877238 1.801685 4.764856 2.441284 1.079624 11 12 13 14 15 11 C 0.000000 12 H 2.638109 0.000000 13 H 4.571870 2.494514 0.000000 14 H 1.080676 2.439302 4.764627 0.000000 15 S 3.836219 5.440280 6.180256 4.627321 0.000000 16 O 4.720404 5.751584 5.939123 5.501436 1.407196 17 O 3.147559 4.992917 6.268779 3.718641 1.408692 18 H 1.081899 3.719974 5.560647 1.800629 3.545046 19 H 4.021330 5.610971 5.935256 5.101759 3.274786 16 17 18 19 16 O 0.000000 17 O 2.629380 0.000000 18 H 4.667401 2.778083 0.000000 19 H 3.704113 4.018998 3.725193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4897988 0.6735560 0.5862071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1312878192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000495 0.000240 0.000011 Rot= 1.000000 -0.000023 0.000044 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128235117328E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.46D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.08D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011739 0.000012894 0.000025913 2 6 0.000036817 0.000021475 0.000091298 3 6 -0.000048905 0.000044963 0.000024760 4 6 -0.000123739 0.000056291 0.000004286 5 6 -0.000201331 0.000012829 -0.000133809 6 6 -0.000148641 -0.000036617 -0.000121301 7 1 -0.000016369 0.000005560 -0.000002827 8 1 0.000006747 0.000007611 0.000004925 9 1 0.000006855 0.000024560 0.000022241 10 6 -0.000078668 0.000098362 -0.000014123 11 6 -0.000098252 0.000044271 0.000090302 12 1 -0.000017748 -0.000021284 -0.000028195 13 1 -0.000007741 -0.000010260 -0.000025427 14 1 -0.000010456 -0.000000334 0.000002862 15 16 0.000315299 -0.000165496 0.000047806 16 8 0.000077515 0.000042057 0.000100154 17 8 0.000341004 -0.000153890 -0.000115379 18 1 -0.000018034 0.000005390 0.000026593 19 1 -0.000002614 0.000011617 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341004 RMS 0.000091064 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 = 0.000000019 at pt 7 Maximum DWI gradient std dev = 0.041394549 at pt 382 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 = 0.26969 NET REACTION COORDINATE UP TO THIS POINT = 8.76600 # 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 -2.559295 -1.168230 0.346228 2 6 0 -1.497904 -1.366887 -0.458928 3 6 0 -0.683662 -0.250549 -0.969045 4 6 0 -1.034254 1.115009 -0.495699 5 6 0 -2.231822 1.246703 0.351255 6 6 0 -2.945785 0.177680 0.752946 7 1 0 0.939343 0.290946 -2.257669 8 1 0 -3.160895 -1.995650 0.720664 9 1 0 -1.197481 -2.368111 -0.768295 10 6 0 0.330075 -0.487231 -1.821089 11 6 0 -0.296857 2.197913 -0.794074 12 1 0 -2.506073 2.259608 0.647497 13 1 0 -3.824293 0.275565 1.388389 14 1 0 -0.537062 3.193838 -0.450204 15 16 0 2.263711 -0.404891 0.424321 16 8 0 1.879504 -1.437540 1.299507 17 8 0 2.360600 1.000262 0.438979 18 1 0 0.611947 2.165698 -1.380277 19 1 0 0.584077 -1.473602 -2.178967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467809 1.472894 0.000000 4 C 2.871893 2.525099 1.487185 0.000000 5 C 2.437040 2.832998 2.526213 1.472699 0.000000 6 C 1.458173 2.439403 2.875037 2.468127 1.346814 7 H 4.598907 3.453122 2.141942 2.771048 4.216188 8 H 1.089380 2.133617 3.469463 3.959588 3.393006 9 H 2.129886 1.090143 2.188236 3.497581 3.923025 10 C 3.675525 2.443519 1.345236 2.487011 3.780069 11 C 4.213054 3.776589 2.484995 1.343675 2.441447 12 H 3.441463 3.923269 3.497896 2.187065 1.090390 13 H 2.184230 3.394453 3.962052 3.469693 2.134179 14 H 4.873537 4.660848 3.486329 2.137943 2.702940 15 S 4.883664 3.981872 3.263786 3.746078 4.789876 16 O 4.547990 3.808408 3.622858 4.269456 5.000734 17 O 5.377391 4.614941 3.579748 3.523042 4.599866 18 H 4.914537 4.216576 2.772358 2.143923 3.453951 19 H 4.043594 2.702696 2.137038 3.486158 4.661691 6 7 8 9 10 6 C 0.000000 7 H 4.916386 0.000000 8 H 2.184188 5.559761 0.000000 9 H 3.442643 3.722208 2.492132 0.000000 10 C 4.218889 1.080448 4.574135 2.641877 0.000000 11 C 3.673068 2.703114 5.299350 4.654069 2.942414 12 H 2.130467 4.917978 4.305968 5.013248 4.656477 13 H 1.088644 5.998851 2.458529 4.305862 5.304845 14 H 4.043109 3.724713 5.931797 5.610046 4.022626 15 S 5.252260 3.071027 5.660802 4.154084 2.964387 16 O 5.117723 4.065103 5.104133 3.822251 3.611362 17 O 5.378936 3.129698 6.288223 5.046126 3.382835 18 H 4.600035 2.095639 5.997092 4.919754 2.704034 19 H 4.876759 1.801676 4.764999 2.442149 1.079594 11 12 13 14 15 11 C 0.000000 12 H 2.638667 0.000000 13 H 4.571802 2.494605 0.000000 14 H 1.080653 2.440233 4.764728 0.000000 15 S 3.849101 5.468107 6.201309 4.643272 0.000000 16 O 4.726113 5.772981 5.956168 5.509169 1.407099 17 O 3.164943 5.031296 6.299164 3.741506 1.408566 18 H 1.081942 3.720583 5.560427 1.800647 3.548638 19 H 4.021691 5.610239 5.934589 5.102016 3.277258 16 17 18 19 16 O 0.000000 17 O 2.629609 0.000000 18 H 4.665970 2.779518 0.000000 19 H 3.712036 4.016177 3.726015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4918049 0.6698725 0.5827924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9014662887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000484 0.000222 0.000040 Rot= 1.000000 -0.000029 0.000051 -0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128697519690E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.83D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.07D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015595 0.000016663 0.000020333 2 6 0.000030119 0.000019390 0.000090991 3 6 -0.000043776 0.000038608 0.000027455 4 6 -0.000109408 0.000056556 0.000011784 5 6 -0.000184903 0.000013239 -0.000132816 6 6 -0.000144980 -0.000036802 -0.000122954 7 1 -0.000015660 0.000004329 -0.000002092 8 1 0.000005346 0.000007831 0.000004345 9 1 0.000005137 0.000025516 0.000022372 10 6 -0.000074339 0.000087521 -0.000009409 11 6 -0.000078582 0.000028377 0.000105986 12 1 -0.000014859 -0.000022302 -0.000028424 13 1 -0.000005541 -0.000010515 -0.000027073 14 1 -0.000008020 -0.000000951 0.000004511 15 16 0.000294997 -0.000148662 0.000035457 16 8 0.000078716 0.000048899 0.000091793 17 8 0.000303672 -0.000141483 -0.000122704 18 1 -0.000019656 0.000003400 0.000030323 19 1 -0.000002668 0.000010385 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303672 RMS 0.000084926 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 = 0.000000021 at pt 21 Maximum DWI gradient std dev = 0.047828406 at pt 382 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 = 0.26968 NET REACTION COORDINATE UP TO THIS POINT = 9.03567 # 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 -2.560783 -1.168990 0.347505 2 6 0 -1.495311 -1.365893 -0.452663 3 6 0 -0.686603 -0.247411 -0.966947 4 6 0 -1.041463 1.117588 -0.495101 5 6 0 -2.246025 1.247677 0.342210 6 6 0 -2.957134 0.176997 0.744540 7 1 0 0.930188 0.298528 -2.261243 8 1 0 -3.158616 -1.997821 0.724810 9 1 0 -1.187603 -2.367020 -0.755076 10 6 0 0.325067 -0.481412 -1.822052 11 6 0 -0.301619 2.200865 -0.785771 12 1 0 -2.527491 2.260662 0.631247 13 1 0 -3.840513 0.273505 1.373411 14 1 0 -0.545279 3.196483 -0.443514 15 16 0 2.271715 -0.409362 0.424789 16 8 0 1.883508 -1.435900 1.305233 17 8 0 2.376678 0.995157 0.431864 18 1 0 0.612736 2.169251 -1.363409 19 1 0 0.581798 -1.467237 -2.179399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.467720 1.472922 0.000000 4 C 2.871716 2.524967 1.487207 0.000000 5 C 2.437084 2.833045 2.526060 1.472746 0.000000 6 C 1.458222 2.439412 2.874826 2.468039 1.346812 7 H 4.598483 3.453159 2.141790 2.770835 4.215113 8 H 1.089369 2.133625 3.469413 3.959329 3.393002 9 H 2.129925 1.090134 2.188294 3.497346 3.923050 10 C 3.675305 2.443626 1.345153 2.486966 3.779456 11 C 4.212369 3.775927 2.484973 1.343632 2.441643 12 H 3.441530 3.923285 3.497646 2.187135 1.090369 13 H 2.184258 3.394429 3.961790 3.469654 2.134193 14 H 4.872916 4.660249 3.486310 2.137911 2.703283 15 S 4.892447 3.984389 3.273346 3.762303 4.812751 16 O 4.554142 3.809399 3.630534 4.279832 5.018171 17 O 5.391583 4.620525 3.589476 3.543719 4.630463 18 H 4.913481 4.215515 2.772313 2.143905 3.454120 19 H 4.043514 2.703011 2.137020 3.486137 4.661100 6 7 8 9 10 6 C 0.000000 7 H 4.915361 0.000000 8 H 2.184220 5.559501 0.000000 9 H 3.442689 3.722731 2.492239 0.000000 10 C 4.218263 1.080447 4.574062 2.642372 0.000000 11 C 3.672826 2.704303 5.298419 4.653115 2.942995 12 H 2.130514 4.916504 4.306014 5.013245 4.655613 13 H 1.088646 5.997577 2.458575 4.305898 5.304049 14 H 4.042995 3.725491 5.930877 5.609118 4.023030 15 S 5.271329 3.084732 5.665836 4.146250 2.973705 16 O 5.132994 4.078825 5.106433 3.813605 3.622112 17 O 5.405248 3.135355 6.299461 5.041543 3.386665 18 H 4.599619 2.099164 5.995685 4.918236 2.705387 19 H 4.876163 1.801665 4.765149 2.443172 1.079564 11 12 13 14 15 11 C 0.000000 12 H 2.639321 0.000000 13 H 4.571712 2.494721 0.000000 14 H 1.080631 2.441318 4.764828 0.000000 15 S 3.860154 5.495819 6.222983 4.657416 0.000000 16 O 4.730025 5.794458 5.974206 5.515079 1.407006 17 O 3.179567 5.068741 6.329358 3.761643 1.408453 18 H 1.081994 3.721294 5.560168 1.800669 3.549522 19 H 4.022138 5.609335 5.933757 5.102340 3.279742 16 17 18 19 16 O 0.000000 17 O 2.629834 0.000000 18 H 4.661934 2.777228 0.000000 19 H 3.719958 4.012937 3.727042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4943887 0.6662712 0.5794647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6871030978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000471 0.000202 0.000070 Rot= 1.000000 -0.000034 0.000058 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129132669484E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.53D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.47D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019168 0.000019886 0.000014877 2 6 0.000023229 0.000017327 0.000091054 3 6 -0.000039235 0.000033002 0.000029835 4 6 -0.000095666 0.000058607 0.000018624 5 6 -0.000169292 0.000013982 -0.000132654 6 6 -0.000141944 -0.000036811 -0.000124765 7 1 -0.000014982 0.000003305 -0.000001447 8 1 0.000004002 0.000007869 0.000003821 9 1 0.000003475 0.000026236 0.000022487 10 6 -0.000070793 0.000077636 -0.000005312 11 6 -0.000061549 0.000011906 0.000121197 12 1 -0.000012108 -0.000023071 -0.000028678 13 1 -0.000003231 -0.000010740 -0.000028804 14 1 -0.000005867 -0.000001559 0.000006106 15 16 0.000277581 -0.000133614 0.000024540 16 8 0.000080217 0.000055249 0.000084500 17 8 0.000270008 -0.000129703 -0.000129778 18 1 -0.000021910 0.000001310 0.000034141 19 1 -0.000002766 0.000009185 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277581 RMS 0.000079943 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 = 0.000000023 at pt 27 Maximum DWI gradient std dev = 0.054981281 at pt 101 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 = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 9.30533 # 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 -2.562719 -1.169606 0.348524 2 6 0 -1.492911 -1.364973 -0.446205 3 6 0 -0.689414 -0.244564 -0.964529 4 6 0 -1.048171 1.119884 -0.493982 5 6 0 -2.260129 1.248614 0.332883 6 6 0 -2.968828 0.176454 0.735520 7 1 0 0.921107 0.305539 -2.264616 8 1 0 -3.157082 -1.999661 0.728577 9 1 0 -1.177976 -2.365988 -0.741411 10 6 0 0.320067 -0.476051 -1.822767 11 6 0 -0.305158 2.203239 -0.775938 12 1 0 -2.548690 2.261682 0.614450 13 1 0 -3.857364 0.271724 1.357276 14 1 0 -0.551971 3.198546 -0.435108 15 16 0 2.279674 -0.413570 0.424969 16 8 0 1.887794 -1.433847 1.310902 17 8 0 2.391732 0.990318 0.423963 18 1 0 0.615130 2.171945 -1.344211 19 1 0 0.579289 -1.461352 -2.179674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.467606 1.472950 0.000000 4 C 2.871487 2.524795 1.487225 0.000000 5 C 2.437129 2.833097 2.525867 1.472793 0.000000 6 C 1.458276 2.439427 2.874569 2.467926 1.346810 7 H 4.598000 3.453218 2.141640 2.770624 4.213865 8 H 1.089357 2.133637 3.469345 3.959005 3.392992 9 H 2.129977 1.090120 2.188358 3.497051 3.923074 10 C 3.675048 2.443766 1.345069 2.486916 3.778718 11 C 4.211541 3.775131 2.484947 1.343587 2.441865 12 H 3.441606 3.923300 3.497335 2.187209 1.090345 13 H 2.184289 3.394401 3.961469 3.469596 2.134211 14 H 4.872160 4.659527 3.486285 2.137877 2.703673 15 S 4.901653 3.987042 3.282491 3.777632 4.835405 16 O 4.561038 3.810687 3.637854 4.289411 5.035612 17 O 5.405326 4.625477 3.598098 3.562632 4.659917 18 H 4.912234 4.214267 2.772276 2.143897 3.454316 19 H 4.043404 2.703372 2.136997 3.486110 4.660381 6 7 8 9 10 6 C 0.000000 7 H 4.914171 0.000000 8 H 2.184254 5.559207 0.000000 9 H 3.442744 3.723353 2.492372 0.000000 10 C 4.217514 1.080446 4.573981 2.642976 0.000000 11 C 3.672533 2.705763 5.297302 4.651971 2.943697 12 H 2.130574 4.914774 4.306067 5.013236 4.654565 13 H 1.088647 5.996085 2.458627 4.305941 5.303090 14 H 4.042847 3.726466 5.929766 5.608007 4.023519 15 S 5.290684 3.097853 5.671523 4.138564 2.982663 16 O 5.148875 4.091978 5.109797 3.805236 3.632495 17 O 5.430934 3.140083 6.310476 5.036437 3.389665 18 H 4.599133 2.103388 5.994025 4.916445 2.707021 19 H 4.875438 1.801654 4.765309 2.444371 1.079535 11 12 13 14 15 11 C 0.000000 12 H 2.640081 0.000000 13 H 4.571599 2.494865 0.000000 14 H 1.080610 2.442575 4.764930 0.000000 15 S 3.869266 5.523221 6.245163 4.669618 0.000000 16 O 4.732054 5.815873 5.993160 5.519065 1.406916 17 O 3.191263 5.104941 6.359140 3.778844 1.408354 18 H 1.082056 3.722118 5.559863 1.800695 3.547618 19 H 4.022679 5.608240 5.932744 5.102735 3.282273 16 17 18 19 16 O 0.000000 17 O 2.630055 0.000000 18 H 4.655216 2.771100 0.000000 19 H 3.727877 4.009309 3.728288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4975457 0.6627692 0.5762447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4894286489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000455 0.000179 0.000100 Rot= 1.000000 -0.000039 0.000064 -0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129546393912E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.63D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.79D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=8.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022522 0.000022502 0.000009484 2 6 0.000016230 0.000015324 0.000091375 3 6 -0.000035243 0.000028156 0.000032018 4 6 -0.000082430 0.000062165 0.000024852 5 6 -0.000154576 0.000014935 -0.000133088 6 6 -0.000139476 -0.000036440 -0.000126721 7 1 -0.000014294 0.000002495 -0.000000879 8 1 0.000002720 0.000007729 0.000003329 9 1 0.000001910 0.000026628 0.000022545 10 6 -0.000067790 0.000068629 -0.000001621 11 6 -0.000047125 -0.000004988 0.000135889 12 1 -0.000009553 -0.000023515 -0.000028893 13 1 -0.000000890 -0.000010885 -0.000030544 14 1 -0.000003997 -0.000002188 0.000007651 15 16 0.000262893 -0.000120122 0.000014819 16 8 0.000081991 0.000061142 0.000078260 17 8 0.000239678 -0.000118745 -0.000136737 18 1 -0.000024631 -0.000000854 0.000037914 19 1 -0.000002895 0.000008031 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262893 RMS 0.000076066 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 = 0.000000025 at pt 31 Maximum DWI gradient std dev = 0.062503895 at pt 68 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 = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 9.57499 # 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 -2.565118 -1.170073 0.349261 2 6 0 -1.490751 -1.364137 -0.439608 3 6 0 -0.692088 -0.242036 -0.961807 4 6 0 -1.054331 1.121878 -0.492340 5 6 0 -2.274020 1.249516 0.323334 6 6 0 -2.980784 0.176064 0.725929 7 1 0 0.912175 0.311928 -2.267732 8 1 0 -3.156348 -2.001151 0.731917 9 1 0 -1.168716 -2.365029 -0.727409 10 6 0 0.315104 -0.471192 -1.823222 11 6 0 -0.307466 2.205000 -0.764620 12 1 0 -2.569485 2.262671 0.597213 13 1 0 -3.874717 0.270245 1.340065 14 1 0 -0.557102 3.200001 -0.425021 15 16 0 2.287557 -0.417487 0.424867 16 8 0 1.892352 -1.431388 1.316487 17 8 0 2.405653 0.985787 0.415312 18 1 0 0.619077 2.173721 -1.322779 19 1 0 0.576551 -1.455993 -2.179800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346936 0.000000 3 C 2.467466 1.472978 0.000000 4 C 2.871203 2.524582 1.487240 0.000000 5 C 2.437174 2.833155 2.525633 1.472839 0.000000 6 C 1.458335 2.439445 2.874264 2.467786 1.346810 7 H 4.597449 3.453300 2.141489 2.770412 4.212425 8 H 1.089344 2.133652 3.469260 3.958610 3.392975 9 H 2.130041 1.090102 2.188427 3.496693 3.923097 10 C 3.674751 2.443942 1.344985 2.486860 3.777843 11 C 4.210563 3.774193 2.484915 1.343539 2.442115 12 H 3.441690 3.923315 3.496959 2.187287 1.090318 13 H 2.184321 3.394368 3.961083 3.469519 2.134232 14 H 4.871260 4.658676 3.486256 2.137840 2.704114 15 S 4.911268 3.989871 3.291190 3.791982 4.857694 16 O 4.568681 3.812319 3.644793 4.298135 5.052945 17 O 5.418547 4.629794 3.605553 3.579643 4.688001 18 H 4.910781 4.212814 2.772244 2.143897 3.454540 19 H 4.043263 2.703783 2.136970 3.486075 4.659529 6 7 8 9 10 6 C 0.000000 7 H 4.912799 0.000000 8 H 2.184290 5.558876 0.000000 9 H 3.442809 3.724083 2.492533 0.000000 10 C 4.216632 1.080444 4.573892 2.643700 0.000000 11 C 3.672186 2.707507 5.295985 4.650624 2.944526 12 H 2.130649 4.912765 4.306127 5.013221 4.653318 13 H 1.088646 5.994353 2.458686 4.305991 5.301954 14 H 4.042662 3.727643 5.928454 5.606698 4.024098 15 S 5.310213 3.110275 5.677884 4.131160 2.991214 16 O 5.165280 4.104451 5.114267 3.797280 3.642453 17 O 5.455808 3.143770 6.321226 5.030894 3.391787 18 H 4.598569 2.108345 5.992092 4.914359 2.708949 19 H 4.874577 1.801644 4.765482 2.445760 1.079507 11 12 13 14 15 11 C 0.000000 12 H 2.640956 0.000000 13 H 4.571461 2.495039 0.000000 14 H 1.080589 2.444020 4.765036 0.000000 15 S 3.876398 5.550118 6.267710 4.679810 0.000000 16 O 4.732179 5.837073 6.012919 5.521090 1.406829 17 O 3.199958 5.139603 6.388288 3.792996 1.408268 18 H 1.082128 3.723064 5.559509 1.800727 3.542944 19 H 4.023318 5.606942 5.931537 5.103205 3.284863 16 17 18 19 16 O 0.000000 17 O 2.630272 0.000000 18 H 4.645833 2.761160 0.000000 19 H 3.735767 4.005311 3.729761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012585 0.6593820 0.5731505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3093375084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000437 0.000154 0.000130 Rot= 1.000000 -0.000045 0.000070 -0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129944018427E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=6.62D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.77D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.04D-09 Max=8.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025729 0.000024472 0.000004113 2 6 0.000009196 0.000013418 0.000091797 3 6 -0.000031771 0.000024043 0.000034121 4 6 -0.000069721 0.000066751 0.000030528 5 6 -0.000140854 0.000015950 -0.000133822 6 6 -0.000137492 -0.000035504 -0.000128787 7 1 -0.000013560 0.000001897 -0.000000378 8 1 0.000001509 0.000007427 0.000002841 9 1 0.000000479 0.000026627 0.000022504 10 6 -0.000065087 0.000060399 0.000001859 11 6 -0.000035161 -0.000021941 0.000149939 12 1 -0.000007253 -0.000023578 -0.000028998 13 1 0.000001379 -0.000010902 -0.000032203 14 1 -0.000002403 -0.000002855 0.000009139 15 16 0.000250748 -0.000107901 0.000006100 16 8 0.000084008 0.000066618 0.000073016 17 8 0.000212337 -0.000108828 -0.000143654 18 1 -0.000027587 -0.000003036 0.000041458 19 1 -0.000003037 0.000006945 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250748 RMS 0.000073207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 43 Maximum DWI gradient std dev = 0.069904934 at pt 68 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 = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 9.84465 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001450 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 -2.591746 -1.115536 0.267334 2 6 0 -1.546653 -1.387462 -0.544668 3 6 0 -0.579286 -0.355205 -0.929490 4 6 0 -0.789206 0.997466 -0.396400 5 6 0 -1.924543 1.211443 0.500646 6 6 0 -2.787321 0.217887 0.807975 7 1 0 1.159722 0.042023 -2.143922 8 1 0 -3.314712 -1.882166 0.545293 9 1 0 -1.385740 -2.386149 -0.949198 10 6 0 0.524254 -0.683221 -1.655656 11 6 0 0.111369 1.994323 -0.619145 12 1 0 -2.049090 2.216911 0.903718 13 1 0 -3.640356 0.377951 1.463563 14 1 0 0.072548 2.940456 -0.093387 15 16 0 2.047387 -0.268669 0.297809 16 8 0 1.831373 -1.356949 1.181229 17 8 0 1.743004 1.134105 0.381317 18 1 0 0.859705 1.972361 -1.403764 19 1 0 0.723723 -1.695830 -1.975237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351114 0.000000 3 C 2.461805 1.466098 0.000000 4 C 2.855603 2.506709 1.469002 0.000000 5 C 2.431959 2.826622 2.511850 1.462692 0.000000 6 C 1.452088 2.438452 2.867514 2.459823 1.351292 7 H 4.607343 3.453333 2.157959 2.786579 4.227762 8 H 1.089800 2.135130 3.462535 3.944268 3.391900 9 H 2.132805 1.089456 2.185289 3.479984 3.915996 10 C 3.687037 2.453346 1.361144 2.477016 3.773062 11 C 4.214724 3.767102 2.468522 1.361755 2.451891 12 H 3.435792 3.916857 3.483784 2.182810 1.090387 13 H 2.181984 3.396066 3.954032 3.460104 2.136804 14 H 4.866175 4.642881 3.461985 2.147010 2.707533 15 S 4.715896 3.857278 2.900546 3.182969 4.243596 16 O 4.522993 3.793509 3.357068 3.860002 4.600733 17 O 4.885073 4.247069 3.054389 2.652471 3.670303 18 H 4.923433 4.221021 2.777264 2.164280 3.458006 19 H 4.044527 2.701153 2.142124 3.469224 4.647101 6 7 8 9 10 6 C 0.000000 7 H 4.931914 0.000000 8 H 2.181139 5.563717 0.000000 9 H 3.439926 3.715207 2.491674 0.000000 10 C 4.224690 1.080834 4.584682 2.654641 0.000000 11 C 3.687113 2.689882 5.302935 4.640992 2.900702 12 H 2.133131 4.930996 4.304963 5.006146 4.645779 13 H 1.087697 6.013946 2.461178 4.306386 5.310329 14 H 4.050147 3.713160 5.927827 5.588537 3.971871 15 S 4.885838 2.616587 5.605063 4.221979 2.511537 16 O 4.894054 3.669450 5.211762 3.993467 3.195369 17 O 4.641696 2.812417 5.891118 4.894026 2.989529 18 H 4.612024 2.089031 6.006826 4.923948 2.688512 19 H 4.871962 1.799634 4.764111 2.445226 1.080414 11 12 13 14 15 11 C 0.000000 12 H 2.652591 0.000000 13 H 4.585387 2.495462 0.000000 14 H 1.083096 2.453382 4.772440 0.000000 15 S 3.116105 4.829737 5.841877 3.788339 0.000000 16 O 4.175019 5.282753 5.747122 4.815164 1.418254 17 O 2.098365 3.978108 5.542887 2.505728 1.437845 18 H 1.084488 3.720935 5.569044 1.809395 3.054204 19 H 3.978843 5.593426 5.930523 5.045843 2.992593 16 17 18 19 16 O 0.000000 17 O 2.617827 0.000000 18 H 4.325579 2.160881 0.000000 19 H 3.362291 3.821100 3.714929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6199666 0.7914450 0.6854109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7467151748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= 0.017344 -0.009364 0.006036 Rot= 0.999993 -0.001640 -0.001177 0.003259 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518475207571E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=8.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.78D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.00D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.02D-07 Max=9.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.93D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.11D-09 Max=3.51D-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 -0.000054724 0.000013880 0.000119504 2 6 0.000041025 -0.000000805 -0.000067389 3 6 -0.000245610 0.000038091 -0.000138729 4 6 -0.000439369 -0.000167867 -0.000099499 5 6 -0.000063138 0.000063898 -0.000057810 6 6 -0.000060581 -0.000135208 0.000054828 7 1 -0.000088675 -0.000035136 -0.000024343 8 1 0.000003057 -0.000009742 0.000004953 9 1 -0.000008114 -0.000006829 0.000009446 10 6 0.000924101 0.000447340 0.001039718 11 6 -0.004930350 0.003009084 -0.003422307 12 1 -0.000013940 -0.000007402 0.000010047 13 1 0.000006945 -0.000004216 0.000017679 14 1 -0.000129891 0.000054238 -0.000147314 15 16 -0.000448927 -0.000786798 -0.000668761 16 8 0.000143396 -0.000254628 0.000132776 17 8 0.005560749 -0.002289750 0.003298073 18 1 -0.000092144 0.000054477 0.000046706 19 1 -0.000103813 0.000017374 -0.000107578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560749 RMS 0.001298339 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 = 0.000182287 at pt 27 Maximum DWI gradient std dev = 1.527909733 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591759 -1.115393 0.267251 2 6 0 -1.546472 -1.387343 -0.544726 3 6 0 -0.578991 -0.355226 -0.928977 4 6 0 -0.789197 0.997171 -0.396163 5 6 0 -1.924338 1.211391 0.500658 6 6 0 -2.787325 0.217879 0.807849 7 1 0 1.160111 0.042146 -2.143483 8 1 0 -3.314771 -1.882092 0.544954 9 1 0 -1.385664 -2.386044 -0.949251 10 6 0 0.526811 -0.682985 -1.652436 11 6 0 0.109453 1.995545 -0.620290 12 1 0 -2.048879 2.216863 0.903730 13 1 0 -3.640412 0.378169 1.463324 14 1 0 0.073047 2.940299 -0.092315 15 16 0 2.046296 -0.269034 0.296315 16 8 0 1.831131 -1.356644 1.181025 17 8 0 1.744347 1.133439 0.382393 18 1 0 0.858329 1.973233 -1.404304 19 1 0 0.725527 -1.695717 -1.972615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351254 0.000000 3 C 2.461717 1.465925 0.000000 4 C 2.855219 2.506281 1.468692 0.000000 5 C 2.431841 2.826487 2.511593 1.462437 0.000000 6 C 1.451932 2.438424 2.867360 2.459564 1.351361 7 H 4.607392 3.453267 2.158102 2.786575 4.227581 8 H 1.089814 2.135196 3.462410 3.943904 3.391887 9 H 2.132861 1.089451 2.185259 3.479630 3.915858 10 C 3.687499 2.453904 1.361476 2.476494 3.772612 11 C 4.214523 3.767191 2.468879 1.361821 2.451067 12 H 3.435659 3.916725 3.483537 2.182698 1.090391 13 H 2.181969 3.396157 3.953893 3.459810 2.136795 14 H 4.866119 4.642845 3.462029 2.147449 2.707451 15 S 4.714734 3.855638 2.898430 3.181638 4.242563 16 O 4.522736 3.793068 3.356134 3.859286 4.600136 17 O 4.885930 4.247750 3.055112 2.653971 3.671418 18 H 4.923089 4.220831 2.777327 2.164113 3.457242 19 H 4.044522 2.701100 2.141930 3.468607 4.646519 6 7 8 9 10 6 C 0.000000 7 H 4.931885 0.000000 8 H 2.181099 5.563718 0.000000 9 H 3.439836 3.715275 2.491600 0.000000 10 C 4.224696 1.080746 4.585208 2.655642 0.000000 11 C 3.686598 2.690681 5.302752 4.641327 2.900696 12 H 2.133174 4.930772 4.304955 5.006011 4.645135 13 H 1.087703 6.013899 2.461346 4.306423 5.310344 14 H 4.050135 3.713258 5.927806 5.588570 3.970903 15 S 4.884940 2.614339 5.604000 4.220369 2.505558 16 O 4.893722 3.668683 5.211621 3.993183 3.191171 17 O 4.642770 2.812881 5.891903 4.894589 2.987025 18 H 4.611473 2.089630 6.006488 4.924010 2.688302 19 H 4.871648 1.799508 4.764126 2.445599 1.080568 11 12 13 14 15 11 C 0.000000 12 H 2.651418 0.000000 13 H 4.584631 2.495379 0.000000 14 H 1.082887 2.453169 4.772243 0.000000 15 S 3.117666 4.828985 5.841184 3.787422 0.000000 16 O 4.176851 5.282170 5.746917 4.814143 1.418416 17 O 2.102731 3.979216 5.543868 2.506658 1.437189 18 H 1.084431 3.719978 5.568320 1.809199 3.054689 19 H 3.979163 5.592761 5.930270 5.045186 2.987958 16 17 18 19 16 O 0.000000 17 O 2.616459 0.000000 18 H 4.326471 2.163924 0.000000 19 H 3.358984 3.819447 3.715078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6207372 0.7917368 0.6854752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7655603744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= 0.000015 0.000014 0.000032 Rot= 1.000000 0.000000 0.000005 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524864184274E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019448 -0.000079865 0.000017295 2 6 -0.000028338 -0.000032640 -0.000006004 3 6 0.000062124 -0.000042050 -0.000101284 4 6 -0.000416380 0.000321486 -0.000283437 5 6 -0.000277454 -0.000002754 0.000114636 6 6 -0.000050424 -0.000031172 0.000094269 7 1 0.000022520 0.000024922 0.000050546 8 1 0.000002728 -0.000007753 0.000003392 9 1 -0.000001838 -0.000005690 0.000004477 10 6 0.000450106 0.000320895 0.000740549 11 6 -0.004542196 0.002558800 -0.003129929 12 1 -0.000020012 -0.000001707 0.000017148 13 1 0.000000817 -0.000012612 0.000019960 14 1 -0.000302039 0.000174692 -0.000227346 15 16 -0.000195196 -0.001409922 -0.000542807 16 8 0.000128094 -0.000317779 0.000105423 17 8 0.005260824 -0.001567939 0.003119771 18 1 -0.000103346 0.000081065 0.000017542 19 1 -0.000009438 0.000030023 -0.000014202 ------------------------------------------------------------------- Cartesian Forces: Max 0.005260824 RMS 0.001190812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000180482 Magnitude of corrector gradient = 0.0077581516 Magnitude of analytic gradient = 0.0089904350 Magnitude of difference = 0.0039102196 Angle between gradients (degrees)= 25.6732 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000190668 at pt 28 Maximum DWI gradient std dev = 1.575600346 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591758 -1.115315 0.267182 2 6 0 -1.546362 -1.387270 -0.544753 3 6 0 -0.578767 -0.355237 -0.928626 4 6 0 -0.789181 0.997054 -0.396045 5 6 0 -1.924237 1.211356 0.500687 6 6 0 -2.787331 0.217881 0.807779 7 1 0 1.160477 0.042246 -2.143060 8 1 0 -3.314809 -1.882040 0.544737 9 1 0 -1.385593 -2.385966 -0.949303 10 6 0 0.528217 -0.682887 -1.650647 11 6 0 0.108845 1.995961 -0.620614 12 1 0 -2.048763 2.216838 0.903755 13 1 0 -3.640461 0.378271 1.463178 14 1 0 0.073141 2.940244 -0.091813 15 16 0 2.045677 -0.269265 0.295447 16 8 0 1.830970 -1.356471 1.180899 17 8 0 1.744739 1.133297 0.382783 18 1 0 0.857595 1.973769 -1.404713 19 1 0 0.726869 -1.695689 -1.970808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351314 0.000000 3 C 2.461667 1.465841 0.000000 4 C 2.855040 2.506080 1.468538 0.000000 5 C 2.431770 2.826410 2.511461 1.462329 0.000000 6 C 1.451863 2.438413 2.867284 2.459452 1.351381 7 H 4.607437 3.453271 2.158197 2.786554 4.227491 8 H 1.089820 2.135226 3.462348 3.943735 3.391863 9 H 2.132890 1.089449 2.185236 3.479457 3.915780 10 C 3.687723 2.454187 1.361647 2.476240 3.772390 11 C 4.214436 3.767190 2.468970 1.361873 2.450784 12 H 3.435595 3.916654 3.483400 2.182636 1.090396 13 H 2.181968 3.396200 3.953824 3.459682 2.136783 14 H 4.866017 4.642771 3.461999 2.147591 2.707329 15 S 4.714064 3.854687 2.897145 3.180903 4.242002 16 O 4.522561 3.792782 3.355503 3.858889 4.599784 17 O 4.886187 4.247932 3.055193 2.654409 3.671700 18 H 4.922977 4.220797 2.777420 2.164083 3.456937 19 H 4.044591 2.701173 2.141879 3.468307 4.646242 6 7 8 9 10 6 C 0.000000 7 H 4.931884 0.000000 8 H 2.181076 5.563750 0.000000 9 H 3.439800 3.715339 2.491580 0.000000 10 C 4.224701 1.080760 4.585469 2.656131 0.000000 11 C 3.686422 2.690869 5.302673 4.641408 2.900529 12 H 2.133195 4.930634 4.304947 5.005939 4.644804 13 H 1.087706 6.013890 2.461420 4.306449 5.310352 14 H 4.050040 3.713261 5.927717 5.588534 3.970408 15 S 4.884440 2.612841 5.603391 4.219412 2.502208 16 O 4.893517 3.668062 5.211522 3.992981 3.188814 17 O 4.643088 2.812764 5.892157 4.894757 2.985513 18 H 4.611263 2.089898 6.006378 4.924082 2.688270 19 H 4.871540 1.799474 4.764227 2.445905 1.080618 11 12 13 14 15 11 C 0.000000 12 H 2.650992 0.000000 13 H 4.584365 2.495352 0.000000 14 H 1.082856 2.452947 4.772058 0.000000 15 S 3.117970 4.828580 5.840809 3.787059 0.000000 16 O 4.177316 5.281825 5.746788 4.813681 1.418500 17 O 2.104079 3.979464 5.544158 2.506899 1.437139 18 H 1.084403 3.719547 5.568027 1.809185 3.055043 19 H 3.979103 5.592416 5.930189 5.044786 2.984937 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 4.327049 2.165309 0.000000 19 H 3.356690 3.818195 3.715169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212299 0.7919397 0.6855346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7796689716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= 0.000012 0.000009 0.000021 Rot= 1.000000 0.000001 0.000004 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526871494014E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039207 -0.000108359 -0.000016475 2 6 -0.000036453 -0.000044650 0.000014259 3 6 0.000155308 -0.000055960 -0.000068533 4 6 -0.000418095 0.000464712 -0.000342548 5 6 -0.000340206 -0.000006907 0.000166966 6 6 -0.000057525 -0.000011975 0.000112081 7 1 0.000052296 0.000037959 0.000080726 8 1 0.000001936 -0.000007449 0.000001388 9 1 0.000000084 -0.000005087 0.000002410 10 6 0.000303092 0.000279687 0.000621775 11 6 -0.004385572 0.002428143 -0.003013755 12 1 -0.000023655 -0.000000957 0.000021192 13 1 -0.000001343 -0.000017080 0.000021213 14 1 -0.000349529 0.000201787 -0.000258138 15 16 -0.000111424 -0.001536992 -0.000498573 16 8 0.000113908 -0.000351532 0.000101668 17 8 0.005130331 -0.001376036 0.003022077 18 1 -0.000094918 0.000082882 0.000017350 19 1 0.000022559 0.000027816 0.000014916 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130331 RMS 0.001153652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000053251 Magnitude of corrector gradient = 0.0082012426 Magnitude of analytic gradient = 0.0087098811 Magnitude of difference = 0.0022259355 Angle between gradients (degrees)= 14.7313 Pt 38 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000194834 at pt 29 Maximum DWI gradient std dev = 1.601938361 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591755 -1.115274 0.267133 2 6 0 -1.546295 -1.387230 -0.544764 3 6 0 -0.578621 -0.355240 -0.928407 4 6 0 -0.789169 0.997008 -0.395985 5 6 0 -1.924186 1.211339 0.500712 6 6 0 -2.787337 0.217883 0.807741 7 1 0 1.160751 0.042318 -2.142731 8 1 0 -3.314835 -1.882008 0.544602 9 1 0 -1.385545 -2.385917 -0.949341 10 6 0 0.528988 -0.682848 -1.649663 11 6 0 0.108641 1.996116 -0.620701 12 1 0 -2.048706 2.216824 0.903783 13 1 0 -3.640494 0.378316 1.463096 14 1 0 0.073138 2.940231 -0.091578 15 16 0 2.045327 -0.269394 0.294955 16 8 0 1.830872 -1.356374 1.180824 17 8 0 1.744852 1.133272 0.382936 18 1 0 0.857226 1.974062 -1.404948 19 1 0 0.727731 -1.695695 -1.969691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351341 0.000000 3 C 2.461641 1.465803 0.000000 4 C 2.854956 2.505986 1.468462 0.000000 5 C 2.431735 2.826373 2.511393 1.462281 0.000000 6 C 1.451832 2.438410 2.867247 2.459404 1.351389 7 H 4.607468 3.453289 2.158252 2.786529 4.227438 8 H 1.089824 2.135241 3.462317 3.943656 3.391848 9 H 2.132905 1.089448 2.185226 3.479375 3.915742 10 C 3.687836 2.454334 1.361740 2.476119 3.772283 11 C 4.214396 3.767175 2.468985 1.361902 2.450678 12 H 3.435564 3.916620 3.483329 2.182608 1.090399 13 H 2.181970 3.396222 3.953790 3.459627 2.136780 14 H 4.865948 4.642722 3.461965 2.147639 2.707245 15 S 4.713683 3.854145 2.896391 3.180493 4.241690 16 O 4.522453 3.792606 3.355112 3.858671 4.599583 17 O 4.886259 4.247965 3.055129 2.654533 3.671758 18 H 4.922938 4.220796 2.777480 2.164083 3.456810 19 H 4.044658 2.701252 2.141879 3.468167 4.646117 6 7 8 9 10 6 C 0.000000 7 H 4.931887 0.000000 8 H 2.181064 5.563781 0.000000 9 H 3.439786 3.715391 2.491575 0.000000 10 C 4.224709 1.080790 4.585603 2.656376 0.000000 11 C 3.686359 2.690881 5.302637 4.641423 2.900397 12 H 2.133205 4.930551 4.304941 5.005904 4.644641 13 H 1.087707 6.013887 2.461453 4.306463 5.310360 14 H 4.049972 3.713224 5.927654 5.588503 3.970155 15 S 4.884161 2.611886 5.603051 4.218865 2.500353 16 O 4.893396 3.667618 5.211465 3.992856 3.187506 17 O 4.643182 2.812534 5.892240 4.894798 2.984640 18 H 4.611182 2.089997 6.006339 4.924126 2.688271 19 H 4.871510 1.799483 4.764317 2.446111 1.080636 11 12 13 14 15 11 C 0.000000 12 H 2.650831 0.000000 13 H 4.584267 2.495343 0.000000 14 H 1.082860 2.452811 4.771948 0.000000 15 S 3.117966 4.828359 5.840603 3.786902 0.000000 16 O 4.177411 5.281630 5.746710 4.813466 1.418549 17 O 2.104513 3.979503 5.544246 2.506968 1.437184 18 H 1.084393 3.719356 5.567905 1.809203 3.055217 19 H 3.979009 5.592250 5.930172 5.044562 2.983122 16 17 18 19 16 O 0.000000 17 O 2.615792 0.000000 18 H 4.327356 2.165949 0.000000 19 H 3.355265 3.817387 3.715215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6215233 0.7920649 0.6855751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7886618921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= 0.000008 0.000005 0.000013 Rot= 1.000000 0.000001 0.000003 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527596472074E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043138 -0.000116181 -0.000027433 2 6 -0.000031050 -0.000047306 0.000020309 3 6 0.000183470 -0.000058807 -0.000050441 4 6 -0.000424668 0.000503568 -0.000360839 5 6 -0.000361856 -0.000003526 0.000183201 6 6 -0.000061669 -0.000010960 0.000118891 7 1 0.000056887 0.000036947 0.000091568 8 1 0.000001504 -0.000007398 -0.000000037 9 1 0.000001064 -0.000004787 0.000001601 10 6 0.000257459 0.000268363 0.000575445 11 6 -0.004314149 0.002392026 -0.002965842 12 1 -0.000025167 -0.000000874 0.000023157 13 1 -0.000001991 -0.000019113 0.000021961 14 1 -0.000362130 0.000206258 -0.000270452 15 16 -0.000078215 -0.001562314 -0.000475939 16 8 0.000105571 -0.000366220 0.000099475 17 8 0.005067496 -0.001316771 0.002970212 18 1 -0.000087945 0.000080991 0.000021863 19 1 0.000032251 0.000026104 0.000023301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067496 RMS 0.001137468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000016586 Magnitude of corrector gradient = 0.0083578291 Magnitude of analytic gradient = 0.0085876979 Magnitude of difference = 0.0012637872 Angle between gradients (degrees)= 8.4119 Pt 38 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000197103 at pt 30 Maximum DWI gradient std dev = 1.616636942 at pt 1 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 = 0.25682 NET REACTION COORDINATE UP TO THIS POINT = 0.25682 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591531 -1.116145 0.266943 2 6 0 -1.546302 -1.387527 -0.544452 3 6 0 -0.577863 -0.355183 -0.928576 4 6 0 -0.792269 1.000539 -0.398665 5 6 0 -1.926981 1.211567 0.501658 6 6 0 -2.787870 0.217470 0.808749 7 1 0 1.163542 0.044332 -2.137359 8 1 0 -3.314718 -1.882789 0.544404 9 1 0 -1.385022 -2.386161 -0.949183 10 6 0 0.527081 -0.681609 -1.650757 11 6 0 0.087891 2.007838 -0.635496 12 1 0 -2.051306 2.216714 0.905844 13 1 0 -3.640445 0.375949 1.465538 14 1 0 0.044790 2.956030 -0.114933 15 16 0 2.046869 -0.272562 0.295995 16 8 0 1.831392 -1.358895 1.181523 17 8 0 1.764270 1.129441 0.393403 18 1 0 0.853954 1.978598 -1.401949 19 1 0 0.727889 -1.694222 -1.970937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350746 0.000000 3 C 2.462354 1.466682 0.000000 4 C 2.856699 2.508521 1.471312 0.000000 5 C 2.432069 2.827464 2.514040 1.463791 0.000000 6 C 1.452801 2.438988 2.868861 2.460380 1.350431 7 H 4.607380 3.454102 2.157141 2.786141 4.228259 8 H 1.089829 2.134992 3.463181 3.945340 3.391561 9 H 2.132503 1.089536 2.185589 3.481977 3.916925 10 C 3.686751 2.453802 1.359779 2.477507 3.773516 11 C 4.213427 3.769267 2.472447 1.358463 2.446809 12 H 3.436275 3.917772 3.485798 2.183116 1.090478 13 H 2.182474 3.396372 3.955471 3.460849 2.136184 14 H 4.866068 4.645701 3.466100 2.145953 2.703925 15 S 4.714577 3.854915 2.897519 3.188110 4.246931 16 O 4.523012 3.793234 3.356258 3.866203 4.603788 17 O 4.902208 4.263165 3.072023 2.679530 3.693751 18 H 4.922804 4.222241 2.778618 2.161765 3.456248 19 H 4.044853 2.702011 2.141151 3.470541 4.648190 6 7 8 9 10 6 C 0.000000 7 H 4.931854 0.000000 8 H 2.181407 5.564212 0.000000 9 H 3.440523 3.716751 2.491568 0.000000 10 C 4.224502 1.081136 4.584865 2.655907 0.000000 11 C 3.682562 2.695917 5.301594 4.644900 2.908052 12 H 2.132822 4.931082 4.304971 5.007146 4.645919 13 H 1.087829 6.014077 2.460993 4.306630 5.310179 14 H 4.046833 3.717498 5.927494 5.592793 3.977911 15 S 4.886487 2.608044 5.603674 4.218488 2.503381 16 O 4.895046 3.664703 5.211798 3.992556 3.190886 17 O 4.661135 2.818348 5.906983 4.907141 2.998187 18 H 4.609950 2.092380 6.006365 4.926370 2.691738 19 H 4.872554 1.800017 4.764994 2.446867 1.080844 11 12 13 14 15 11 C 0.000000 12 H 2.644905 0.000000 13 H 4.580164 2.495403 0.000000 14 H 1.082549 2.445851 4.768193 0.000000 15 S 3.147299 4.833575 5.842426 3.821124 0.000000 16 O 4.204313 5.285482 5.747291 4.846785 1.417995 17 O 2.154172 4.000422 5.561310 2.559579 1.433514 18 H 1.084047 3.717948 5.566919 1.807355 3.061663 19 H 3.987261 5.594212 5.931047 5.053337 2.983254 16 17 18 19 16 O 0.000000 17 O 2.611025 0.000000 18 H 4.332271 2.184727 0.000000 19 H 3.356810 3.825867 3.718769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6151968 0.7896879 0.6834073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4579771592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000321 0.000230 -0.000123 Rot= 1.000000 0.000050 -0.000003 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.588583287703E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.38D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.13D-06 Max=7.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.46D-08 Max=8.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.83D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.78D-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 0.000009650 -0.000138307 -0.000010503 2 6 0.000088524 -0.000024107 0.000063629 3 6 0.000006388 0.000204557 0.000142001 4 6 -0.000838428 0.000623948 -0.000549583 5 6 -0.000531400 0.000092990 0.000069956 6 6 -0.000157508 -0.000209791 0.000223517 7 1 0.000022437 0.000033225 0.000059659 8 1 0.000002567 -0.000015349 -0.000008931 9 1 0.000016179 0.000000438 0.000005582 10 6 -0.000362515 0.000233945 -0.000397764 11 6 -0.003493949 0.002071205 -0.002730022 12 1 -0.000052491 -0.000005115 0.000034607 13 1 0.000007687 -0.000049873 0.000047562 14 1 -0.000534679 0.000287638 -0.000448819 15 16 0.001020645 -0.001737856 0.000802661 16 8 0.000108544 -0.000794638 0.000186386 17 8 0.004886453 -0.000737438 0.002501773 18 1 -0.000179782 0.000133498 0.000046316 19 1 -0.000018323 0.000031029 -0.000038027 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886453 RMS 0.001050494 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 = 0.000000588 at pt 16 Maximum DWI gradient std dev = 0.038635813 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591536 -1.116091 0.266906 2 6 0 -1.546203 -1.387463 -0.544463 3 6 0 -0.577758 -0.355104 -0.928285 4 6 0 -0.792357 1.000470 -0.398637 5 6 0 -1.926911 1.211555 0.501652 6 6 0 -2.787891 0.217426 0.808719 7 1 0 1.163736 0.044422 -2.137130 8 1 0 -3.314735 -1.882772 0.544248 9 1 0 -1.384933 -2.386076 -0.949227 10 6 0 0.527832 -0.681572 -1.649857 11 6 0 0.087984 2.007817 -0.635463 12 1 0 -2.051266 2.216672 0.905900 13 1 0 -3.640464 0.375954 1.465483 14 1 0 0.044239 2.956151 -0.115134 15 16 0 2.046529 -0.272706 0.295530 16 8 0 1.831294 -1.358845 1.181457 17 8 0 1.764321 1.129549 0.393512 18 1 0 0.852943 1.979360 -1.402733 19 1 0 0.728718 -1.694221 -1.969851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350809 0.000000 3 C 2.462293 1.466619 0.000000 4 C 2.856541 2.508341 1.471109 0.000000 5 C 2.432029 2.827400 2.513833 1.463656 0.000000 6 C 1.452716 2.438967 2.868739 2.460290 1.350507 7 H 4.607412 3.454077 2.157249 2.786159 4.228175 8 H 1.089832 2.135024 3.463115 3.945188 3.391567 9 H 2.132542 1.089527 2.185593 3.481809 3.916853 10 C 3.686902 2.453935 1.359991 2.477441 3.773418 11 C 4.213419 3.769188 2.472317 1.358614 2.446807 12 H 3.436206 3.917708 3.485613 2.183075 1.090477 13 H 2.182437 3.396388 3.955344 3.460734 2.136226 14 H 4.865842 4.645515 3.465907 2.145915 2.703603 15 S 4.714209 3.854347 2.896790 3.187807 4.246615 16 O 4.522915 3.793033 3.355895 3.866084 4.603606 17 O 4.902287 4.263181 3.071917 2.679694 3.693726 18 H 4.922798 4.222324 2.778799 2.161814 3.455979 19 H 4.044923 2.702053 2.141254 3.470409 4.648034 6 7 8 9 10 6 C 0.000000 7 H 4.931866 0.000000 8 H 2.181362 5.564221 0.000000 9 H 3.440478 3.716739 2.491569 0.000000 10 C 4.224549 1.081145 4.585008 2.656104 0.000000 11 C 3.682638 2.695767 5.301594 4.644807 2.907795 12 H 2.132849 4.931017 4.304949 5.007074 4.645800 13 H 1.087819 6.014072 2.461019 4.306629 5.310216 14 H 4.046613 3.717513 5.927281 5.592641 3.977721 15 S 4.886226 2.607246 5.603331 4.217901 2.501628 16 O 4.894939 3.664397 5.211731 3.992384 3.189679 17 O 4.661222 2.818218 5.907081 4.907175 2.997402 18 H 4.609837 2.092824 6.006357 4.926539 2.692085 19 H 4.872513 1.800029 4.765055 2.447010 1.080837 11 12 13 14 15 11 C 0.000000 12 H 2.644960 0.000000 13 H 4.580205 2.495380 0.000000 14 H 1.082587 2.445502 4.767892 0.000000 15 S 3.146972 4.833371 5.842211 3.821430 0.000000 16 O 4.204134 5.285312 5.747202 4.847051 1.418058 17 O 2.154124 4.000385 5.561360 2.560054 1.433723 18 H 1.083824 3.717597 5.566711 1.807217 3.062768 19 H 3.987005 5.594045 5.931011 5.053162 2.981490 16 17 18 19 16 O 0.000000 17 O 2.611024 0.000000 18 H 4.333453 2.186157 0.000000 19 H 3.355427 3.825132 3.719173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6154797 0.7898111 0.6834501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4661211997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000005 0.000012 0.000001 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.588461420142E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035904 -0.000176483 -0.000045115 2 6 0.000062233 -0.000022091 0.000094640 3 6 0.000123285 0.000109034 0.000061438 4 6 -0.000710905 0.000715345 -0.000561126 5 6 -0.000616249 0.000062837 0.000125662 6 6 -0.000126223 -0.000146647 0.000222267 7 1 0.000029401 0.000032201 0.000066897 8 1 0.000001984 -0.000016348 -0.000010603 9 1 0.000018255 0.000000295 0.000004693 10 6 -0.000475517 0.000268046 -0.000355706 11 6 -0.003659628 0.002078697 -0.002692488 12 1 -0.000051815 -0.000003449 0.000034696 13 1 0.000004838 -0.000048614 0.000050101 14 1 -0.000492350 0.000267987 -0.000418952 15 16 0.001016629 -0.001651560 0.000809943 16 8 0.000098725 -0.000791130 0.000178857 17 8 0.004818642 -0.000788668 0.002432372 18 1 -0.000064429 0.000084830 0.000032942 19 1 -0.000012781 0.000025717 -0.000030519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818642 RMS 0.001048367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000065 Magnitude of corrector gradient = 0.0079152415 Magnitude of analytic gradient = 0.0079149990 Magnitude of difference = 0.0000035720 Angle between gradients (degrees)= 0.0258 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001790 at pt 19 Maximum DWI gradient std dev = 0.037241033 at pt 39 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 = 0.26863 NET REACTION COORDINATE UP TO THIS POINT = 0.52545 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591334 -1.117210 0.266780 2 6 0 -1.545820 -1.387578 -0.543753 3 6 0 -0.577434 -0.354295 -0.928275 4 6 0 -0.796426 1.004556 -0.401784 5 6 0 -1.930710 1.211978 0.502034 6 6 0 -2.788633 0.216492 0.810047 7 1 0 1.164693 0.046641 -2.133919 8 1 0 -3.314505 -1.884062 0.543686 9 1 0 -1.383433 -2.386072 -0.948586 10 6 0 0.523724 -0.679868 -1.653627 11 6 0 0.068638 2.018691 -0.649898 12 1 0 -2.055312 2.216563 0.907667 13 1 0 -3.639997 0.372479 1.469160 14 1 0 0.013194 2.973283 -0.142441 15 16 0 2.049446 -0.275844 0.298377 16 8 0 1.831771 -1.362505 1.182222 17 8 0 1.783805 1.126356 0.402640 18 1 0 0.849591 1.983823 -1.400217 19 1 0 0.725808 -1.692214 -1.974230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350246 0.000000 3 C 2.462923 1.467413 0.000000 4 C 2.858420 2.510787 1.473644 0.000000 5 C 2.432466 2.828340 2.516019 1.465098 0.000000 6 C 1.453557 2.439344 2.870010 2.461396 1.349777 7 H 4.607130 3.454343 2.156231 2.786374 4.229394 8 H 1.089823 2.134776 3.463873 3.946993 3.391474 9 H 2.132170 1.089609 2.185901 3.484240 3.917879 10 C 3.685487 2.452689 1.358191 2.479353 3.774944 11 C 4.213030 3.770996 2.475069 1.355863 2.444406 12 H 3.436873 3.918678 3.487709 2.183670 1.090529 13 H 2.182793 3.396351 3.956664 3.462059 2.135827 14 H 4.866535 4.648514 3.469748 2.144441 2.701167 15 S 4.716538 3.856302 2.900229 3.198223 4.254025 16 O 4.523501 3.793117 3.357819 3.875495 4.609434 17 O 4.918728 4.278075 3.088545 2.705461 3.716830 18 H 4.922931 4.223490 2.779555 2.159908 3.456064 19 H 4.044278 2.701732 2.140675 3.473089 4.650086 6 7 8 9 10 6 C 0.000000 7 H 4.931994 0.000000 8 H 2.181701 5.564207 0.000000 9 H 3.441033 3.716995 2.491571 0.000000 10 C 4.224317 1.081359 4.583696 2.654329 0.000000 11 C 3.680130 2.700488 5.301111 4.647543 2.914927 12 H 2.132504 4.932366 4.305017 5.008127 4.647683 13 H 1.087927 6.014432 2.460574 4.306643 5.309972 14 H 4.044424 3.722522 5.927744 5.596706 3.986206 15 S 4.889909 2.608227 5.605222 4.218132 2.510255 16 O 4.896925 3.664352 5.211900 3.990685 3.196720 17 O 4.679852 2.825459 5.922438 4.918776 3.013052 18 H 4.609273 2.095300 6.006579 4.928118 2.695488 19 H 4.873053 1.800482 4.764539 2.445871 1.080957 11 12 13 14 15 11 C 0.000000 12 H 2.641273 0.000000 13 H 4.577597 2.495426 0.000000 14 H 1.082512 2.440096 4.765212 0.000000 15 S 3.176116 4.840698 5.844726 3.859724 0.000000 16 O 4.230577 5.290984 5.747412 4.884773 1.417531 17 O 2.201339 4.022737 5.578837 2.615973 1.430944 18 H 1.083551 3.717386 5.566522 1.805711 3.070988 19 H 3.994564 5.596293 5.931286 5.062621 2.987116 16 17 18 19 16 O 0.000000 17 O 2.608538 0.000000 18 H 4.339536 2.204155 0.000000 19 H 3.360811 3.835780 3.722642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6082612 0.7869764 0.6810096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0986026556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000399 0.000238 -0.000216 Rot= 1.000000 0.000056 -0.000016 -0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.646628893247E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.13D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.87D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.66D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011552 -0.000179934 0.000034403 2 6 0.000117665 -0.000001815 0.000126662 3 6 -0.000110881 0.000287601 0.000059982 4 6 -0.000902794 0.000637958 -0.000558350 5 6 -0.000677271 0.000110844 -0.000040182 6 6 -0.000168364 -0.000250390 0.000247374 7 1 -0.000019082 0.000023879 0.000024089 8 1 0.000006239 -0.000021961 -0.000005356 9 1 0.000027280 0.000001228 0.000015337 10 6 -0.000775204 0.000345637 -0.000907953 11 6 -0.003148615 0.001906900 -0.002508683 12 1 -0.000069724 -0.000002757 0.000019109 13 1 0.000013252 -0.000057219 0.000057173 14 1 -0.000496403 0.000197145 -0.000480052 15 16 0.001684992 -0.001529016 0.001749915 16 8 0.000119810 -0.000970459 0.000187847 17 8 0.004610451 -0.000650628 0.002030251 18 1 -0.000149413 0.000111830 0.000049436 19 1 -0.000073490 0.000041158 -0.000101003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610451 RMS 0.001020205 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 = 0.000000607 at pt 25 Maximum DWI gradient std dev = 0.014685285 at pt 17 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.79461 # 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 -2.591095 -1.118492 0.267048 2 6 0 -1.545331 -1.387578 -0.542804 3 6 0 -0.577877 -0.352925 -0.928631 4 6 0 -0.801098 1.008610 -0.405067 5 6 0 -1.935115 1.212525 0.501740 6 6 0 -2.789551 0.215291 0.811455 7 1 0 1.163839 0.049421 -2.132772 8 1 0 -3.313852 -1.885787 0.543724 9 1 0 -1.381370 -2.386006 -0.947345 10 6 0 0.518013 -0.677482 -1.659527 11 6 0 0.050535 2.028633 -0.663790 12 1 0 -2.060500 2.216646 0.908363 13 1 0 -3.639420 0.368693 1.473236 14 1 0 -0.017628 2.989576 -0.170360 15 16 0 2.053502 -0.278829 0.302785 16 8 0 1.832322 -1.366865 1.183063 17 8 0 1.803066 1.123463 0.410543 18 1 0 0.844862 1.988688 -1.399127 19 1 0 0.720110 -1.689277 -1.982015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349774 0.000000 3 C 2.463491 1.468106 0.000000 4 C 2.860138 2.512880 1.475712 0.000000 5 C 2.432906 2.829052 2.517675 1.466244 0.000000 6 C 1.454215 2.439526 2.870936 2.462361 1.349244 7 H 4.606809 3.454355 2.155322 2.786752 4.230482 8 H 1.089802 2.134577 3.464542 3.948628 3.391492 9 H 2.131848 1.089677 2.186177 3.486287 3.918661 10 C 3.684120 2.451265 1.356658 2.481256 3.776379 11 C 4.212964 3.772522 2.477269 1.353760 2.442805 12 H 3.437436 3.919402 3.489328 2.184157 1.090561 13 H 2.183024 3.396190 3.957618 3.463175 2.135536 14 H 4.867267 4.651028 3.472919 2.143161 2.699330 15 S 4.720021 3.859526 2.906205 3.210498 4.262955 16 O 4.524090 3.793097 3.361009 3.885863 4.616387 17 O 4.935140 4.292547 3.105157 2.731315 3.740354 18 H 4.923059 4.224391 2.780054 2.158215 3.456008 19 H 4.043285 2.700847 2.140145 3.475548 4.651850 6 7 8 9 10 6 C 0.000000 7 H 4.932066 0.000000 8 H 2.181995 5.564025 0.000000 9 H 3.441380 3.716804 2.491584 0.000000 10 C 4.224071 1.081406 4.582304 2.652153 0.000000 11 C 3.678402 2.704558 5.300931 4.649709 2.921145 12 H 2.132212 4.933733 4.305091 5.008919 4.649598 13 H 1.088009 6.014692 2.460217 4.306549 5.309702 14 H 4.042793 3.727121 5.928252 5.600033 3.993975 15 S 4.894697 2.613654 5.607927 4.219166 2.523354 16 O 4.899287 3.667083 5.211635 3.988120 3.206707 17 O 4.698685 2.833836 5.937691 4.929591 3.029843 18 H 4.608748 2.097793 6.006756 4.929316 2.698722 19 H 4.873251 1.800748 4.763488 2.443806 1.081004 11 12 13 14 15 11 C 0.000000 12 H 2.638841 0.000000 13 H 4.575811 2.495396 0.000000 14 H 1.082372 2.436060 4.763172 0.000000 15 S 3.204767 4.849653 5.847957 3.898194 0.000000 16 O 4.256176 5.298214 5.747723 4.922666 1.416909 17 O 2.246084 4.045988 5.596396 2.671096 1.428549 18 H 1.083176 3.717203 5.566294 1.804309 3.082037 19 H 4.001113 5.598420 5.931230 5.071293 2.997934 16 17 18 19 16 O 0.000000 17 O 2.607561 0.000000 18 H 4.347702 2.222988 0.000000 19 H 3.370264 3.848198 3.725956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006092 0.7837820 0.6784069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7128367116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000462 0.000246 -0.000293 Rot= 1.000000 0.000055 -0.000029 -0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.702299378321E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.06D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.95D-07 Max=3.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=7.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.49D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027842 -0.000201487 0.000111438 2 6 0.000109886 0.000011360 0.000150808 3 6 -0.000225338 0.000335242 -0.000044213 4 6 -0.000924436 0.000602784 -0.000557261 5 6 -0.000745421 0.000118121 -0.000136543 6 6 -0.000188573 -0.000256957 0.000238354 7 1 -0.000042237 0.000031850 -0.000002830 8 1 0.000013765 -0.000027064 0.000008082 9 1 0.000031284 0.000001459 0.000022086 10 6 -0.000993369 0.000458254 -0.001179424 11 6 -0.002846078 0.001675642 -0.002291724 12 1 -0.000080979 0.000000876 0.000001853 13 1 0.000012176 -0.000055592 0.000055625 14 1 -0.000447447 0.000153724 -0.000450800 15 16 0.002069821 -0.001387452 0.002301674 16 8 0.000139440 -0.001047212 0.000202781 17 8 0.004341709 -0.000570045 0.001681921 18 1 -0.000149101 0.000103013 0.000028354 19 1 -0.000102943 0.000053485 -0.000140181 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341709 RMS 0.000995226 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= -0.0002741265 Current lowest Hessian eigenvalue = 0.0000297054 Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 14 Maximum DWI gradient std dev = 0.013381641 at pt 71 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 = 0.26947 NET REACTION COORDINATE UP TO THIS POINT = 1.06409 # 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 -2.590731 -1.119920 0.267823 2 6 0 -1.544889 -1.387514 -0.541739 3 6 0 -0.579058 -0.351200 -0.929543 4 6 0 -0.806220 1.012543 -0.408491 5 6 0 -1.940007 1.213167 0.500874 6 6 0 -2.790676 0.213991 0.812842 7 1 0 1.161553 0.053020 -2.133073 8 1 0 -3.312563 -1.887926 0.544831 9 1 0 -1.379048 -2.385943 -0.945671 10 6 0 0.511154 -0.674366 -1.666964 11 6 0 0.033435 2.037699 -0.677078 12 1 0 -2.066617 2.216973 0.907949 13 1 0 -3.639011 0.364906 1.477268 14 1 0 -0.047014 3.004474 -0.197390 15 16 0 2.058433 -0.281704 0.308346 16 8 0 1.832983 -1.371661 1.184043 17 8 0 1.822119 1.120767 0.417451 18 1 0 0.839129 1.993580 -1.399225 19 1 0 0.712682 -1.685356 -1.992328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349365 0.000000 3 C 2.464030 1.468729 0.000000 4 C 2.861692 2.514688 1.477461 0.000000 5 C 2.433321 2.829612 2.519031 1.467198 0.000000 6 C 1.454765 2.439609 2.871689 2.463210 1.348819 7 H 4.606488 3.454317 2.154439 2.786934 4.231229 8 H 1.089774 2.134413 3.465162 3.950101 3.391551 9 H 2.131562 1.089736 2.186417 3.488036 3.919280 10 C 3.682881 2.449903 1.355282 2.482919 3.777631 11 C 4.213033 3.773791 2.479057 1.352074 2.441700 12 H 3.437922 3.919964 3.490662 2.184552 1.090581 13 H 2.183199 3.395985 3.958390 3.464134 2.135299 14 H 4.868013 4.653145 3.475582 2.142136 2.698106 15 S 4.724296 3.863856 2.914371 3.224153 4.273082 16 O 4.524608 3.793230 3.365491 3.896919 4.624231 17 O 4.951395 4.306769 3.121976 2.757183 3.764185 18 H 4.923097 4.225000 2.780262 2.156656 3.455868 19 H 4.042344 2.699915 2.139644 3.477680 4.653413 6 7 8 9 10 6 C 0.000000 7 H 4.931981 0.000000 8 H 2.182258 5.563825 0.000000 9 H 3.441615 3.716600 2.491605 0.000000 10 C 4.223825 1.081372 4.581002 2.650024 0.000000 11 C 3.677142 2.707679 5.300877 4.651436 2.926326 12 H 2.131957 4.934734 4.305163 5.009540 4.651336 13 H 1.088076 6.014753 2.459931 4.306418 5.309440 14 H 4.041663 3.730762 5.928767 5.602752 4.000633 15 S 4.900417 2.622396 5.611013 4.220978 2.539706 16 O 4.902071 3.672028 5.210735 3.985172 3.218959 17 O 4.717674 2.842816 5.952597 4.939897 3.047280 18 H 4.608217 2.099587 6.006829 4.930137 2.701331 19 H 4.873398 1.800901 4.762437 2.441649 1.081007 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.574527 2.495335 0.000000 14 H 1.082233 2.433255 4.761747 0.000000 15 S 3.232848 4.859933 5.851953 3.935434 0.000000 16 O 4.280873 5.306731 5.748423 4.959163 1.416219 17 O 2.288700 4.069954 5.614132 2.723975 1.426419 18 H 1.082860 3.717032 5.566016 1.803210 3.095064 19 H 4.006544 5.600382 5.931181 5.078725 3.012372 16 17 18 19 16 O 0.000000 17 O 2.607676 0.000000 18 H 4.357277 2.242406 0.000000 19 H 3.382722 3.861633 3.728583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5927579 0.7803074 0.6756878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3165683885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000491 0.000249 -0.000336 Rot= 1.000000 0.000051 -0.000038 -0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755174360535E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.75D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.08D-08 Max=6.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.89D-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 0.000053306 -0.000214084 0.000186608 2 6 0.000090153 0.000020737 0.000154693 3 6 -0.000313302 0.000355421 -0.000139653 4 6 -0.000924298 0.000556440 -0.000551926 5 6 -0.000782457 0.000120958 -0.000209936 6 6 -0.000208351 -0.000244507 0.000215394 7 1 -0.000056617 0.000042182 -0.000020491 8 1 0.000022431 -0.000030876 0.000023164 9 1 0.000032037 0.000001786 0.000025512 10 6 -0.001090296 0.000550556 -0.001295098 11 6 -0.002560934 0.001444317 -0.002053431 12 1 -0.000088011 0.000004103 -0.000012859 13 1 0.000008193 -0.000051101 0.000050230 14 1 -0.000395058 0.000121116 -0.000403777 15 16 0.002262268 -0.001267686 0.002567963 16 8 0.000154807 -0.001052204 0.000223653 17 8 0.004051335 -0.000514978 0.001395480 18 1 -0.000140962 0.000093803 0.000003046 19 1 -0.000114244 0.000064019 -0.000158573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051335 RMS 0.000957267 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 = 0.000000294 at pt 67 Maximum DWI gradient std dev = 0.011877919 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26961 NET REACTION COORDINATE UP TO THIS POINT = 1.33370 # 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 -2.590192 -1.121473 0.269124 2 6 0 -1.544526 -1.387393 -0.540639 3 6 0 -0.580911 -0.349195 -0.930992 4 6 0 -0.811765 1.016338 -0.412079 5 6 0 -1.945338 1.213898 0.499494 6 6 0 -2.792023 0.212649 0.814159 7 1 0 1.158100 0.057490 -2.134453 8 1 0 -3.310544 -1.890464 0.547132 9 1 0 -1.376591 -2.385875 -0.943709 10 6 0 0.503591 -0.670552 -1.675352 11 6 0 0.017204 2.045975 -0.689721 12 1 0 -2.073565 2.217544 0.906489 13 1 0 -3.638885 0.361214 1.481081 14 1 0 -0.074749 3.017916 -0.223011 15 16 0 2.064001 -0.284543 0.314665 16 8 0 1.833749 -1.376688 1.185206 17 8 0 1.841014 1.118189 0.423573 18 1 0 0.832490 1.998499 -1.400425 19 1 0 0.704331 -1.680523 -2.004249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349017 0.000000 3 C 2.464528 1.469280 0.000000 4 C 2.863053 2.516225 1.478933 0.000000 5 C 2.433694 2.830061 2.520161 1.467986 0.000000 6 C 1.455225 2.439643 2.872322 2.463939 1.348477 7 H 4.606173 3.454290 2.153572 2.786814 4.231581 8 H 1.089744 2.134279 3.465726 3.951389 3.391625 9 H 2.131315 1.089786 2.186626 3.489515 3.919780 10 C 3.681821 2.448717 1.354063 2.484274 3.778671 11 C 4.213149 3.774817 2.480482 1.350714 2.440933 12 H 3.438339 3.920413 3.491776 2.184870 1.090593 13 H 2.183337 3.395780 3.959038 3.464946 2.135108 14 H 4.868695 4.654877 3.477768 2.141320 2.697331 15 S 4.729063 3.869017 2.924278 3.238901 4.284190 16 O 4.524997 3.793599 3.371145 3.908534 4.632800 17 O 4.967447 4.320825 3.139073 2.783150 3.788322 18 H 4.923045 4.225365 2.780241 2.155237 3.455665 19 H 4.041614 2.699155 2.139197 3.479456 4.654798 6 7 8 9 10 6 C 0.000000 7 H 4.931720 0.000000 8 H 2.182487 5.563650 0.000000 9 H 3.441783 3.716526 2.491629 0.000000 10 C 4.223598 1.081297 4.579874 2.648154 0.000000 11 C 3.676207 2.709791 5.300874 4.652792 2.930454 12 H 2.131739 4.935263 4.305227 5.010037 4.652820 13 H 1.088133 6.014599 2.459700 4.306284 5.309211 14 H 4.040893 3.733316 5.929222 5.604922 4.006066 15 S 4.906899 2.633595 5.614157 4.223361 2.558134 16 O 4.905245 3.678792 5.209112 3.982087 3.232760 17 O 4.736833 2.852183 5.967060 4.949839 3.064927 18 H 4.607683 2.100556 6.006808 4.930656 2.703257 19 H 4.873604 1.800986 4.761601 2.439776 1.080977 11 12 13 14 15 11 C 0.000000 12 H 2.636027 0.000000 13 H 4.573597 2.495264 0.000000 14 H 1.082101 2.431385 4.760783 0.000000 15 S 3.260289 4.871360 5.856658 3.971093 0.000000 16 O 4.304627 5.316323 5.749571 4.993795 1.415500 17 O 2.329484 4.094596 5.632107 2.774380 1.424514 18 H 1.082610 3.716852 5.565697 1.802386 3.109732 19 H 4.010850 5.602145 5.931252 5.084791 3.028998 16 17 18 19 16 O 0.000000 17 O 2.608553 0.000000 18 H 4.368054 2.262528 0.000000 19 H 3.397135 3.875456 3.730447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5848987 0.7766297 0.6728841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9156098174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000508 0.000252 -0.000360 Rot= 1.000000 0.000047 -0.000044 -0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.804778396923E-02 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.33D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.80D-08 Max=6.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080319 -0.000219707 0.000249133 2 6 0.000070412 0.000028581 0.000147331 3 6 -0.000378247 0.000361773 -0.000214451 4 6 -0.000913414 0.000507302 -0.000542198 5 6 -0.000800456 0.000122108 -0.000265990 6 6 -0.000224234 -0.000226193 0.000187713 7 1 -0.000065474 0.000050983 -0.000032258 8 1 0.000030697 -0.000033252 0.000036434 9 1 0.000031359 0.000002339 0.000026643 10 6 -0.001105910 0.000614787 -0.001307632 11 6 -0.002287073 0.001233304 -0.001813689 12 1 -0.000092413 0.000006660 -0.000024948 13 1 0.000003621 -0.000045936 0.000043630 14 1 -0.000343267 0.000096084 -0.000351066 15 16 0.002324518 -0.001172332 0.002632090 16 8 0.000164193 -0.001007732 0.000247427 17 8 0.003752003 -0.000474541 0.001160416 18 1 -0.000132108 0.000084652 -0.000016345 19 1 -0.000114526 0.000071122 -0.000162240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752003 RMS 0.000906793 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 = 0.000000178 at pt 33 Maximum DWI gradient std dev = 0.010474244 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26969 NET REACTION COORDINATE UP TO THIS POINT = 1.60339 # 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 -2.589449 -1.123142 0.270927 2 6 0 -1.544239 -1.387217 -0.539541 3 6 0 -0.583368 -0.346942 -0.932934 4 6 0 -0.817731 1.020024 -0.415850 5 6 0 -1.951106 1.214720 0.497630 6 6 0 -2.793596 0.211284 0.815387 7 1 0 1.153667 0.062790 -2.136687 8 1 0 -3.307769 -1.893383 0.550613 9 1 0 -1.374040 -2.385786 -0.941557 10 6 0 0.495610 -0.666106 -1.684285 11 6 0 0.001718 2.053577 -0.701705 12 1 0 -2.081332 2.218358 0.904027 13 1 0 -3.639084 0.357626 1.484617 14 1 0 -0.100784 3.029987 -0.246962 15 16 0 2.070053 -0.287410 0.321451 16 8 0 1.834608 -1.381798 1.186593 17 8 0 1.859823 1.115655 0.429070 18 1 0 0.825073 2.003436 -1.402557 19 1 0 0.695570 -1.674897 -2.017076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348724 0.000000 3 C 2.464981 1.469763 0.000000 4 C 2.864229 2.517523 1.480168 0.000000 5 C 2.434025 2.830431 2.521113 1.468636 0.000000 6 C 1.455611 2.439657 2.872864 2.464558 1.348200 7 H 4.605862 3.454286 2.152717 2.786393 4.231570 8 H 1.089715 2.134169 3.466230 3.952503 3.391703 9 H 2.131104 1.089828 2.186807 3.490758 3.920193 10 C 3.680940 2.447738 1.352991 2.485321 3.779507 11 C 4.213277 3.775625 2.481589 1.349608 2.440412 12 H 3.438695 3.920781 3.492719 2.185124 1.090599 13 H 2.183450 3.395596 3.959593 3.465629 2.134953 14 H 4.869306 4.656270 3.479525 2.140674 2.696906 15 S 4.734127 3.874789 2.935586 3.254580 4.296179 16 O 4.525221 3.794229 3.377858 3.920647 4.642005 17 O 4.983297 4.334768 3.156490 2.809329 3.812833 18 H 4.922905 4.225513 2.780023 2.153948 3.455424 19 H 4.041131 2.698632 2.138811 3.480891 4.656021 6 7 8 9 10 6 C 0.000000 7 H 4.931295 0.000000 8 H 2.182682 5.563507 0.000000 9 H 3.441912 3.716607 2.491654 0.000000 10 C 4.223392 1.081202 4.578937 2.646608 0.000000 11 C 3.675512 2.710977 5.300896 4.653836 2.933610 12 H 2.131554 4.935346 4.305283 5.010448 4.654043 13 H 1.088181 6.014253 2.459508 4.306165 5.309017 14 H 4.040409 3.734831 5.929625 5.606625 4.010322 15 S 4.914035 2.646667 5.617173 4.226127 2.577840 16 O 4.908765 3.687100 5.206749 3.979000 3.247625 17 O 4.756200 2.861869 5.981061 4.959494 3.082535 18 H 4.607151 2.100720 6.006700 4.930911 2.704509 19 H 4.873890 1.801032 4.761038 2.438317 1.080923 11 12 13 14 15 11 C 0.000000 12 H 2.635266 0.000000 13 H 4.572931 2.495195 0.000000 14 H 1.081977 2.430245 4.760194 0.000000 15 S 3.287107 4.883878 5.862020 4.005090 0.000000 16 O 4.327465 5.326871 5.751150 5.026397 1.414776 17 O 2.368735 4.119981 5.650378 2.822351 1.422803 18 H 1.082414 3.716680 5.565354 1.801782 3.125724 19 H 4.014119 5.603701 5.931462 5.089540 3.046808 16 17 18 19 16 O 0.000000 17 O 2.609933 0.000000 18 H 4.379802 2.283358 0.000000 19 H 3.412742 3.889255 3.731560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5771442 0.7727999 0.6700111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5131832332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000515 0.000254 -0.000371 Rot= 1.000000 0.000044 -0.000049 -0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.850814711754E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=5.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.36D-07 Max=3.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.55D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-09 Max=2.06D-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 0.000105032 -0.000220218 0.000295144 2 6 0.000054364 0.000035178 0.000135247 3 6 -0.000421900 0.000360035 -0.000267195 4 6 -0.000894004 0.000460846 -0.000527646 5 6 -0.000805867 0.000121950 -0.000307764 6 6 -0.000234914 -0.000206725 0.000159244 7 1 -0.000070078 0.000057268 -0.000039802 8 1 0.000037796 -0.000034217 0.000046582 9 1 0.000030151 0.000003058 0.000026361 10 6 -0.001071223 0.000650416 -0.001255476 11 6 -0.002030834 0.001050253 -0.001582473 12 1 -0.000095074 0.000008456 -0.000034609 13 1 -0.000000609 -0.000040995 0.000036979 14 1 -0.000295100 0.000077329 -0.000298643 15 16 0.002300564 -0.001095295 0.002559196 16 8 0.000167668 -0.000931726 0.000272060 17 8 0.003455189 -0.000446170 0.000968392 18 1 -0.000122841 0.000076027 -0.000029488 19 1 -0.000108318 0.000074528 -0.000156108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455189 RMS 0.000847712 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 = 0.000000095 at pt 18 Maximum DWI gradient std dev = 0.009230117 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26972 NET REACTION COORDINATE UP TO THIS POINT = 1.87311 # 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 -2.588489 -1.124922 0.273193 2 6 0 -1.544010 -1.386982 -0.538462 3 6 0 -0.586361 -0.344460 -0.935311 4 6 0 -0.824112 1.023642 -0.419811 5 6 0 -1.957329 1.215635 0.495302 6 6 0 -2.795393 0.209899 0.816513 7 1 0 1.148407 0.068828 -2.139620 8 1 0 -3.304249 -1.896663 0.555193 9 1 0 -1.371398 -2.385660 -0.939276 10 6 0 0.487399 -0.661107 -1.693479 11 6 0 -0.013132 2.060626 -0.713021 12 1 0 -2.089940 2.219408 0.900597 13 1 0 -3.639622 0.354123 1.487858 14 1 0 -0.125181 3.040841 -0.269123 15 16 0 2.076484 -0.290357 0.328486 16 8 0 1.835548 -1.386874 1.188241 17 8 0 1.878610 1.113098 0.434069 18 1 0 0.817010 2.008399 -1.405428 19 1 0 0.686732 -1.668618 -2.030277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348479 0.000000 3 C 2.465384 1.470181 0.000000 4 C 2.865241 2.518619 1.481204 0.000000 5 C 2.434318 2.830745 2.521924 1.469175 0.000000 6 C 1.455938 2.439662 2.873330 2.465081 1.347974 7 H 4.605551 3.454301 2.151880 2.785721 4.231261 8 H 1.089688 2.134080 3.466677 3.953465 3.391781 9 H 2.130928 1.089864 2.186960 3.491805 3.920543 10 C 3.680219 2.446953 1.352052 2.486095 3.780161 11 C 4.213407 3.776250 2.482427 1.348702 2.440073 12 H 3.439002 3.921095 3.493526 2.185328 1.090601 13 H 2.183545 3.395440 3.960072 3.466202 2.134827 14 H 4.869865 4.657386 3.480913 2.140165 2.696755 15 S 4.739360 3.881000 2.948025 3.271085 4.309000 16 O 4.525267 3.795118 3.385520 3.933219 4.651788 17 O 4.998959 4.348626 3.174234 2.835810 3.837797 18 H 4.922692 4.225478 2.779641 2.152782 3.455170 19 H 4.040873 2.698341 2.138484 3.482027 4.657094 6 7 8 9 10 6 C 0.000000 7 H 4.930739 0.000000 8 H 2.182848 5.563390 0.000000 9 H 3.442018 3.716820 2.491680 0.000000 10 C 4.223202 1.081101 4.578178 2.645379 0.000000 11 C 3.675003 2.711386 5.300939 4.654625 2.935925 12 H 2.131399 4.935059 4.305333 5.010797 4.655027 13 H 1.088222 6.013752 2.459345 4.306069 5.308851 14 H 4.040158 3.735458 5.930001 5.607947 4.013535 15 S 4.921749 2.661181 5.619955 4.229113 2.598266 16 O 4.912584 3.696741 5.203666 3.975978 3.263213 17 O 4.775808 2.871859 5.994611 4.968896 3.099957 18 H 4.606635 2.100190 6.006523 4.930941 2.705158 19 H 4.874243 1.801061 4.760734 2.437279 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.634788 0.000000 13 H 4.572467 2.495131 0.000000 14 H 1.081861 2.429666 4.759910 0.000000 15 S 3.313359 4.897481 5.867995 4.037492 0.000000 16 O 4.349445 5.338302 5.753115 5.056979 1.414065 17 O 2.406722 4.146198 5.668986 2.868074 1.421263 18 H 1.082261 3.716535 5.565007 1.801346 3.142771 19 H 4.016495 5.605059 5.931788 5.093120 3.065090 16 17 18 19 16 O 0.000000 17 O 2.611607 0.000000 18 H 4.392314 2.304844 0.000000 19 H 3.428997 3.902758 3.732006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5695637 0.7688542 0.6670761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1111760061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000517 0.000256 -0.000372 Rot= 1.000000 0.000040 -0.000051 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.893181852024E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.36D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.18D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.12D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.19D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125248 -0.000216641 0.000324464 2 6 0.000043076 0.000040587 0.000122454 3 6 -0.000446517 0.000352955 -0.000299250 4 6 -0.000867076 0.000419000 -0.000508177 5 6 -0.000802032 0.000120335 -0.000337320 6 6 -0.000240747 -0.000187898 0.000131468 7 1 -0.000071517 0.000060899 -0.000044252 8 1 0.000043397 -0.000033908 0.000053345 9 1 0.000028863 0.000003854 0.000025332 10 6 -0.001007437 0.000660986 -0.001166102 11 6 -0.001797306 0.000897037 -0.001366368 12 1 -0.000096386 0.000009445 -0.000042037 13 1 -0.000004194 -0.000036578 0.000030743 14 1 -0.000252328 0.000063495 -0.000250035 15 16 0.002221630 -0.001031622 0.002399232 16 8 0.000166207 -0.000838403 0.000295812 17 8 0.003169255 -0.000426593 0.000811934 18 1 -0.000113438 0.000068353 -0.000037110 19 1 -0.000098696 0.000074698 -0.000144133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169255 RMS 0.000784249 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 = 0.000000039 at pt 26 Maximum DWI gradient std dev = 0.008165112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26975 NET REACTION COORDINATE UP TO THIS POINT = 2.14286 # 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 -2.587313 -1.126804 0.275868 2 6 0 -1.543812 -1.386689 -0.537401 3 6 0 -0.589822 -0.341761 -0.938054 4 6 0 -0.830895 1.027229 -0.423956 5 6 0 -1.964021 1.216644 0.492525 6 6 0 -2.797417 0.208495 0.817526 7 1 0 1.142447 0.075498 -2.143137 8 1 0 -3.300022 -1.900271 0.560752 9 1 0 -1.368642 -2.385483 -0.936893 10 6 0 0.479090 -0.655642 -1.702732 11 6 0 -0.027445 2.067241 -0.723662 12 1 0 -2.099413 2.220683 0.896236 13 1 0 -3.640504 0.350677 1.490798 14 1 0 -0.148081 3.050661 -0.289473 15 16 0 2.083218 -0.293425 0.335595 16 8 0 1.836555 -1.391825 1.190186 17 8 0 1.897426 1.110462 0.438664 18 1 0 0.808428 2.013423 -1.408830 19 1 0 0.678038 -1.661825 -2.043457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348274 0.000000 3 C 2.465740 1.470542 0.000000 4 C 2.866115 2.519548 1.482076 0.000000 5 C 2.434580 2.831018 2.522619 1.469622 0.000000 6 C 1.456215 2.439665 2.873729 2.465524 1.347790 7 H 4.605239 3.454325 2.151066 2.784862 4.230729 8 H 1.089663 2.134006 3.467068 3.954301 3.391860 9 H 2.130779 1.089894 2.187090 3.492690 3.920846 10 C 3.679630 2.446335 1.351231 2.486641 3.780661 11 C 4.213539 3.776730 2.483047 1.347954 2.439868 12 H 3.439269 3.921369 3.494225 2.185492 1.090600 13 H 2.183624 3.395312 3.960486 3.466685 2.134723 14 H 4.870388 4.658284 3.482000 2.139766 2.696809 15 S 4.744676 3.887505 2.961361 3.288328 4.322624 16 O 4.525132 3.796243 3.394015 3.946208 4.662104 17 O 5.014454 4.362406 3.192289 2.862652 3.863282 18 H 4.922427 4.225302 2.779141 2.151728 3.454921 19 H 4.040796 2.698244 2.138212 3.482912 4.658032 6 7 8 9 10 6 C 0.000000 7 H 4.930085 0.000000 8 H 2.182989 5.563291 0.000000 9 H 3.442108 3.717125 2.491706 0.000000 10 C 4.223024 1.081001 4.577570 2.644423 0.000000 11 C 3.674635 2.711198 5.301003 4.655215 2.937558 12 H 2.131268 4.934497 4.305377 5.011103 4.655809 13 H 1.088258 6.013137 2.459203 4.305997 5.308706 14 H 4.040091 3.735389 5.930375 5.608974 4.015885 15 S 4.929988 2.676802 5.622449 4.232171 2.619009 16 O 4.916664 3.707541 5.199916 3.973048 3.279276 17 O 4.795688 2.882159 6.007736 4.978051 3.117111 18 H 4.606141 2.099126 6.006298 4.930795 2.705319 19 H 4.874639 1.801083 4.760644 2.436610 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634515 0.000000 13 H 4.572157 2.495072 0.000000 14 H 1.081753 2.429499 4.759863 0.000000 15 S 3.339112 4.912175 5.874551 4.068454 0.000000 16 O 4.370634 5.350557 5.755419 5.085651 1.413382 17 O 2.443677 4.173330 5.687963 2.911813 1.419874 18 H 1.082143 3.716426 5.564670 1.801036 3.160642 19 H 4.018146 5.606237 5.932194 5.095729 3.083332 16 17 18 19 16 O 0.000000 17 O 2.613413 0.000000 18 H 4.405410 2.326906 0.000000 19 H 3.445505 3.915789 3.731916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5622022 0.7648204 0.6640826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7107683576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000517 0.000258 -0.000366 Rot= 1.000000 0.000037 -0.000052 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.931935635430E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.86D-05 Max=7.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.02D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.18D-08 Max=4.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.09D-08 Max=9.90D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139855 -0.000209618 0.000338645 2 6 0.000036583 0.000044820 0.000111358 3 6 -0.000454717 0.000342014 -0.000313207 4 6 -0.000833626 0.000381960 -0.000483970 5 6 -0.000790853 0.000117106 -0.000356154 6 6 -0.000242888 -0.000170261 0.000104783 7 1 -0.000070703 0.000062197 -0.000046419 8 1 0.000047394 -0.000032529 0.000056953 9 1 0.000027729 0.000004652 0.000024053 10 6 -0.000928767 0.000651871 -0.001058462 11 6 -0.001589164 0.000771902 -0.001169571 12 1 -0.000096530 0.000009637 -0.000047422 13 1 -0.000007134 -0.000032727 0.000025040 14 1 -0.000215652 0.000053309 -0.000207068 15 16 0.002109505 -0.000977290 0.002189796 16 8 0.000161112 -0.000738523 0.000317099 17 8 0.002899734 -0.000412759 0.000684118 18 1 -0.000104193 0.000061830 -0.000040323 19 1 -0.000087686 0.000072407 -0.000129248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899734 RMS 0.000719923 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 = 0.000000004 at pt 18 Maximum DWI gradient std dev = 0.007291510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 2.41262 # 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 -2.585934 -1.128777 0.278890 2 6 0 -1.543611 -1.386336 -0.536341 3 6 0 -0.593675 -0.338859 -0.941086 4 6 0 -0.838057 1.030817 -0.428262 5 6 0 -1.971192 1.217741 0.489321 6 6 0 -2.799671 0.207070 0.818408 7 1 0 1.135899 0.082689 -2.147148 8 1 0 -3.295151 -1.904169 0.567145 9 1 0 -1.365740 -2.385250 -0.934407 10 6 0 0.470778 -0.649795 -1.711895 11 6 0 -0.041313 2.073532 -0.733629 12 1 0 -2.109761 2.222159 0.890996 13 1 0 -3.641738 0.347265 1.493422 14 1 0 -0.169675 3.059629 -0.308060 15 16 0 2.090197 -0.296647 0.342642 16 8 0 1.837618 -1.396581 1.192452 17 8 0 1.916311 1.107702 0.442925 18 1 0 0.799435 2.018553 -1.412567 19 1 0 0.669629 -1.654645 -2.056329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348100 0.000000 3 C 2.466051 1.470852 0.000000 4 C 2.866876 2.520341 1.482810 0.000000 5 C 2.434816 2.831258 2.523216 1.469997 0.000000 6 C 1.456451 2.439667 2.874070 2.465902 1.347639 7 H 4.604926 3.454346 2.150282 2.783886 4.230050 8 H 1.089640 2.133946 3.467410 3.955034 3.391938 9 H 2.130654 1.089919 2.187200 3.493444 3.921111 10 C 3.679148 2.445850 1.350513 2.487010 3.781039 11 C 4.213677 3.777104 2.483501 1.347333 2.439758 12 H 3.439503 3.921613 3.494833 2.185627 1.090596 13 H 2.183692 3.395210 3.960845 3.467094 2.134636 14 H 4.870889 4.659015 3.482847 2.139454 2.697005 15 S 4.750021 3.894175 2.975384 3.306226 4.337023 16 O 4.524834 3.797570 3.403225 3.959571 4.672911 17 O 5.029806 4.376100 3.210616 2.889883 3.889337 18 H 4.922137 4.225033 2.778568 2.150781 3.454685 19 H 4.040850 2.698293 2.137988 3.483594 4.658848 6 7 8 9 10 6 C 0.000000 7 H 4.929371 0.000000 8 H 2.183109 5.563200 0.000000 9 H 3.442186 3.717480 2.491731 0.000000 10 C 4.222853 1.080908 4.577084 2.643689 0.000000 11 C 3.674376 2.710594 5.301093 4.655659 2.938665 12 H 2.131157 4.933757 4.305417 5.011375 4.656430 13 H 1.088291 6.012451 2.459079 4.305945 5.308576 14 H 4.040161 3.734829 5.930757 5.609777 4.017557 15 S 4.938713 2.693258 5.624634 4.235165 2.639765 16 O 4.920980 3.719351 5.195572 3.970201 3.295629 17 O 4.815871 2.892780 6.020476 4.986945 3.133945 18 H 4.605679 2.097710 6.006051 4.930527 2.705124 19 H 4.875052 1.801106 4.760710 2.436230 1.080694 11 12 13 14 15 11 C 0.000000 12 H 2.634383 0.000000 13 H 4.571960 2.495015 0.000000 14 H 1.081653 2.429614 4.759988 0.000000 15 S 3.364438 4.927953 5.881667 4.098173 0.000000 16 O 4.391110 5.363576 5.758031 5.112589 1.412737 17 O 2.479798 4.201433 5.707339 2.953868 1.418622 18 H 1.082052 3.716353 5.564350 1.800819 3.179148 19 H 4.019238 5.607258 5.932644 5.097574 3.101167 16 17 18 19 16 O 0.000000 17 O 2.615227 0.000000 18 H 4.418946 2.349451 0.000000 19 H 3.461990 3.928238 3.731443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5550916 0.7607212 0.6610327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3127736477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000515 0.000260 -0.000356 Rot= 1.000000 0.000034 -0.000052 -0.000088 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967241064671E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=6.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.00D-08 Max=6.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=9.65D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148560 -0.000199709 0.000340019 2 6 0.000034464 0.000047878 0.000103263 3 6 -0.000449403 0.000328216 -0.000312212 4 6 -0.000794910 0.000349254 -0.000455543 5 6 -0.000773578 0.000112265 -0.000365490 6 6 -0.000242726 -0.000153856 0.000079141 7 1 -0.000068341 0.000061688 -0.000046914 8 1 0.000049825 -0.000030325 0.000057869 9 1 0.000026862 0.000005398 0.000022872 10 6 -0.000844547 0.000628875 -0.000945095 11 6 -0.001406892 0.000671054 -0.000994352 12 1 -0.000095613 0.000009105 -0.000050962 13 1 -0.000009566 -0.000029384 0.000019837 14 1 -0.000184960 0.000045689 -0.000170376 15 16 0.001979164 -0.000929095 0.001958530 16 8 0.000153706 -0.000639700 0.000334509 17 8 0.002649867 -0.000402285 0.000578733 18 1 -0.000095375 0.000056425 -0.000040342 19 1 -0.000076539 0.000068506 -0.000113489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649867 RMS 0.000657321 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 = 0.000000026 at pt 69 Maximum DWI gradient std dev = 0.006620866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 2.68238 # 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 -2.584372 -1.130823 0.282190 2 6 0 -1.543372 -1.385925 -0.535256 3 6 0 -0.597841 -0.335769 -0.944322 4 6 0 -0.845566 1.034428 -0.432695 5 6 0 -1.978841 1.218917 0.485715 6 6 0 -2.802167 0.205626 0.819135 7 1 0 1.128860 0.090304 -2.151576 8 1 0 -3.289714 -1.908311 0.574209 9 1 0 -1.362642 -2.384958 -0.931793 10 6 0 0.462533 -0.643639 -1.720861 11 6 0 -0.054819 2.079597 -0.742930 12 1 0 -2.120974 2.223809 0.884942 13 1 0 -3.643345 0.343870 1.495706 14 1 0 -0.190173 3.067917 -0.324984 15 16 0 2.097372 -0.300044 0.349521 16 8 0 1.838727 -1.401092 1.195055 17 8 0 1.935298 1.104784 0.446898 18 1 0 0.790118 2.023839 -1.416470 19 1 0 0.661593 -1.647186 -2.068696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347953 0.000000 3 C 2.466323 1.471119 0.000000 4 C 2.867546 2.521024 1.483432 0.000000 5 C 2.435030 2.831469 2.523731 1.470315 0.000000 6 C 1.456654 2.439667 2.874359 2.466227 1.347514 7 H 4.604614 3.454355 2.149535 2.782855 4.229289 8 H 1.089619 2.133895 3.467708 3.955683 3.392016 9 H 2.130548 1.089942 2.187293 3.494091 3.921346 10 C 3.678749 2.445466 1.349885 2.487248 3.781323 11 C 4.213823 3.777401 2.483833 1.346812 2.439713 12 H 3.439710 3.921832 3.495366 2.185740 1.090592 13 H 2.183750 3.395126 3.961154 3.467444 2.134564 14 H 4.871372 4.659621 3.483512 2.139210 2.697288 15 S 4.755361 3.900895 2.989897 3.324690 4.352161 16 O 4.524398 3.799052 3.413021 3.973256 4.684169 17 O 5.045045 4.389692 3.229161 2.917505 3.915994 18 H 4.921841 4.224714 2.777968 2.149933 3.454467 19 H 4.040989 2.698438 2.137804 3.484119 4.659556 6 7 8 9 10 6 C 0.000000 7 H 4.928631 0.000000 8 H 2.183213 5.563108 0.000000 9 H 3.442253 3.717846 2.491755 0.000000 10 C 4.222688 1.080824 4.576691 2.643120 0.000000 11 C 3.674198 2.709735 5.301208 4.655998 2.939390 12 H 2.131060 4.932921 4.305452 5.011620 4.656928 13 H 1.088320 6.011731 2.458969 4.305910 5.308457 14 H 4.040325 3.733961 5.931150 5.610414 4.018724 15 S 4.947901 2.710328 5.626517 4.237963 2.660308 16 O 4.925521 3.732039 5.190725 3.967397 3.312131 17 O 4.836384 2.903719 6.032884 4.995548 3.150428 18 H 4.605251 2.096112 6.005800 4.930191 2.704700 19 H 4.875461 1.801133 4.760879 2.436059 1.080611 11 12 13 14 15 11 C 0.000000 12 H 2.634343 0.000000 13 H 4.571843 2.494958 0.000000 14 H 1.081562 2.429903 4.760224 0.000000 15 S 3.389405 4.944791 5.889329 4.126861 0.000000 16 O 4.410952 5.377296 5.760938 5.137996 1.412138 17 O 2.515257 4.230537 5.727149 2.994548 1.417495 18 H 1.081982 3.716308 5.564050 1.800670 3.198136 19 H 4.019927 5.608143 5.933107 5.098846 3.118337 16 17 18 19 16 O 0.000000 17 O 2.616960 0.000000 18 H 4.432810 2.372392 0.000000 19 H 3.478258 3.940035 3.730729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5482567 0.7565754 0.6579281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9178312213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000513 0.000262 -0.000343 Rot= 1.000000 0.000031 -0.000051 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999329427589E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.63D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.99D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=9.43D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151600 -0.000187496 0.000331255 2 6 0.000036100 0.000049794 0.000098587 3 6 -0.000433620 0.000312365 -0.000299630 4 6 -0.000752356 0.000320212 -0.000423742 5 6 -0.000751208 0.000106006 -0.000366520 6 6 -0.000241487 -0.000138629 0.000054425 7 1 -0.000065043 0.000059914 -0.000046191 8 1 0.000050817 -0.000027559 0.000056663 9 1 0.000026309 0.000006064 0.000022001 10 6 -0.000760648 0.000597319 -0.000833843 11 6 -0.001249239 0.000589924 -0.000841339 12 1 -0.000093734 0.000007972 -0.000052873 13 1 -0.000011653 -0.000026469 0.000015050 14 1 -0.000159674 0.000039819 -0.000139835 15 16 0.001840798 -0.000884633 0.001724854 16 8 0.000145125 -0.000546978 0.000347059 17 8 0.002421077 -0.000393351 0.000490533 18 1 -0.000087186 0.000051974 -0.000038310 19 1 -0.000065980 0.000063752 -0.000098145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421077 RMS 0.000598143 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.006163088 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 2.95215 # 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 -2.582661 -1.132924 0.285696 2 6 0 -1.543055 -1.385459 -0.534108 3 6 0 -0.602244 -0.332509 -0.947674 4 6 0 -0.853385 1.038075 -0.437212 5 6 0 -1.986956 1.220162 0.481747 6 6 0 -2.804923 0.204167 0.819677 7 1 0 1.121414 0.098266 -2.156354 8 1 0 -3.283803 -1.912644 0.581777 9 1 0 -1.359293 -2.384611 -0.929003 10 6 0 0.454409 -0.637234 -1.729552 11 6 0 -0.068041 2.085514 -0.751586 12 1 0 -2.133022 2.225598 0.878160 13 1 0 -3.645355 0.340484 1.497609 14 1 0 -0.209788 3.075672 -0.340380 15 16 0 2.104700 -0.303631 0.356152 16 8 0 1.839878 -1.405330 1.198000 17 8 0 1.954408 1.101686 0.450608 18 1 0 0.780542 2.029323 -1.420403 19 1 0 0.653987 -1.639531 -2.080430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347826 0.000000 3 C 2.466560 1.471348 0.000000 4 C 2.868140 2.521616 1.483961 0.000000 5 C 2.435223 2.831655 2.524175 1.470586 0.000000 6 C 1.456828 2.439664 2.874604 2.466510 1.347410 7 H 4.604304 3.454347 2.148830 2.781820 4.228497 8 H 1.089599 2.133853 3.467968 3.956262 3.392092 9 H 2.130457 1.089961 2.187373 3.494650 3.921552 10 C 3.678414 2.445156 1.349336 2.487394 3.781538 11 C 4.213977 3.777646 2.484080 1.346375 2.439708 12 H 3.439892 3.922027 3.495834 2.185837 1.090587 13 H 2.183799 3.395058 3.961420 3.467745 2.134501 14 H 4.871835 4.660131 3.484038 2.139018 2.697617 15 S 4.760677 3.907560 3.004719 3.343631 4.367993 16 O 4.523865 3.800635 3.423276 3.987206 4.695837 17 O 5.060205 4.403158 3.247857 2.945501 3.943267 18 H 4.921556 4.224376 2.777376 2.149176 3.454267 19 H 4.041176 2.698640 2.137654 3.484525 4.660170 6 7 8 9 10 6 C 0.000000 7 H 4.927890 0.000000 8 H 2.183303 5.563008 0.000000 9 H 3.442311 3.718196 2.491776 0.000000 10 C 4.222532 1.080748 4.576367 2.642673 0.000000 11 C 3.674079 2.708750 5.301343 4.656267 2.939852 12 H 2.130975 4.932055 4.305483 5.011838 4.657335 13 H 1.088347 6.011006 2.458872 4.305888 5.308349 14 H 4.040545 3.732935 5.931546 5.610930 4.019531 15 S 4.957531 2.727830 5.628125 4.240442 2.680468 16 O 4.930293 3.745488 5.185480 3.964572 3.328672 17 O 4.857261 2.914958 6.045018 5.003820 3.166535 18 H 4.604858 2.094468 6.005558 4.929826 2.704157 19 H 4.875850 1.801164 4.761106 2.436027 1.080531 11 12 13 14 15 11 C 0.000000 12 H 2.634357 0.000000 13 H 4.571781 2.494900 0.000000 14 H 1.081479 2.430287 4.760523 0.000000 15 S 3.414074 4.962638 5.897536 4.154720 0.000000 16 O 4.430240 5.391648 5.764149 5.162085 1.411587 17 O 2.550194 4.260641 5.747433 3.034144 1.416484 18 H 1.081928 3.716284 5.563770 1.800569 3.217486 19 H 4.020337 5.608912 5.933563 5.099708 3.134665 16 17 18 19 16 O 0.000000 17 O 2.618557 0.000000 18 H 4.446917 2.395654 0.000000 19 H 3.494180 3.951142 3.729898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5417186 0.7523993 0.6547705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5265006570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000512 0.000264 -0.000328 Rot= 1.000000 0.000028 -0.000049 -0.000091 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102846466372E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.89D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=9.20D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.15D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149633 -0.000173654 0.000315030 2 6 0.000040673 0.000050624 0.000097117 3 6 -0.000410291 0.000295179 -0.000278736 4 6 -0.000707444 0.000294197 -0.000389595 5 6 -0.000724678 0.000098686 -0.000360603 6 6 -0.000240035 -0.000124559 0.000030660 7 1 -0.000061261 0.000057345 -0.000044592 8 1 0.000050551 -0.000024479 0.000053905 9 1 0.000026053 0.000006652 0.000021525 10 6 -0.000680598 0.000561470 -0.000729220 11 6 -0.001113837 0.000524145 -0.000709884 12 1 -0.000091020 0.000006399 -0.000053401 13 1 -0.000013536 -0.000023912 0.000010602 14 1 -0.000138984 0.000035125 -0.000114869 15 16 0.001701190 -0.000842112 0.001501622 16 8 0.000136253 -0.000463199 0.000354163 17 8 0.002213417 -0.000384889 0.000415355 18 1 -0.000079727 0.000048249 -0.000035138 19 1 -0.000056357 0.000058732 -0.000083940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213417 RMS 0.000543350 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005912681 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 3.22192 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580837 -1.135058 0.289338 2 6 0 -1.542621 -1.384942 -0.532859 3 6 0 -0.606806 -0.329095 -0.951054 4 6 0 -0.861473 1.041762 -0.441761 5 6 0 -1.995517 1.221460 0.477458 6 6 0 -2.807963 0.202700 0.820002 7 1 0 1.113631 0.106517 -2.161415 8 1 0 -3.277518 -1.917118 0.589680 9 1 0 -1.355633 -2.384217 -0.925974 10 6 0 0.446446 -0.630628 -1.737911 11 6 0 -0.081047 2.091345 -0.759627 12 1 0 -2.145853 2.227488 0.870747 13 1 0 -3.647810 0.337104 1.499078 14 1 0 -0.228711 3.083019 -0.354400 15 16 0 2.112142 -0.307414 0.362480 16 8 0 1.841067 -1.409278 1.201279 17 8 0 1.973661 1.098394 0.454064 18 1 0 0.770750 2.035035 -1.424269 19 1 0 0.646843 -1.631740 -2.091457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347717 0.000000 3 C 2.466768 1.471546 0.000000 4 C 2.868670 2.522133 1.484414 0.000000 5 C 2.435399 2.831817 2.524557 1.470821 0.000000 6 C 1.456979 2.439658 2.874810 2.466758 1.347322 7 H 4.603998 3.454319 2.148171 2.780814 4.227713 8 H 1.089582 2.133817 3.468196 3.956782 3.392167 9 H 2.130377 1.089979 2.187441 3.495138 3.921732 10 C 3.678128 2.444898 1.348854 2.487477 3.781703 11 C 4.214137 3.777855 2.484269 1.346004 2.439729 12 H 3.440052 3.922199 3.496246 2.185922 1.090581 13 H 2.183842 3.395001 3.961650 3.468008 2.134447 14 H 4.872275 4.660567 3.484462 2.138866 2.697961 15 S 4.765962 3.914075 3.019688 3.362955 4.384466 16 O 4.523280 3.802258 3.433863 4.001362 4.707874 17 O 5.075322 4.416471 3.266633 2.973835 3.971155 18 H 4.921287 4.224043 2.776815 2.148502 3.454085 19 H 4.041385 2.698868 2.137531 3.484842 4.660702 6 7 8 9 10 6 C 0.000000 7 H 4.927169 0.000000 8 H 2.183382 5.562896 0.000000 9 H 3.442359 3.718513 2.491793 0.000000 10 C 4.222384 1.080682 4.576095 2.642311 0.000000 11 C 3.674000 2.707731 5.301493 4.656490 2.940140 12 H 2.130899 4.931203 4.305510 5.012033 4.657675 13 H 1.088372 6.010300 2.458788 4.305873 5.308252 14 H 4.040791 3.731857 5.931937 5.611356 4.020089 15 S 4.967592 2.745616 5.629493 4.242485 2.700121 16 O 4.935313 3.759589 5.179948 3.961641 3.345161 17 O 4.878535 2.926466 6.056945 5.011715 3.182241 18 H 4.604496 2.092877 6.005329 4.929461 2.703572 19 H 4.876212 1.801200 4.761360 2.436080 1.080453 11 12 13 14 15 11 C 0.000000 12 H 2.634403 0.000000 13 H 4.571751 2.494840 0.000000 14 H 1.081403 2.430710 4.760847 0.000000 15 S 3.438494 4.981424 5.906293 4.181931 0.000000 16 O 4.449048 5.406556 5.767694 5.185060 1.411088 17 O 2.584728 4.291722 5.768237 3.072913 1.415578 18 H 1.081886 3.716276 5.563506 1.800504 3.237108 19 H 4.020566 5.609584 5.933998 5.100285 3.150038 16 17 18 19 16 O 0.000000 17 O 2.619987 0.000000 18 H 4.461207 2.419178 0.000000 19 H 3.509668 3.961534 3.729038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5354957 0.7482065 0.6515620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.1393050783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000511 0.000267 -0.000313 Rot= 1.000000 0.000026 -0.000047 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105491915394E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=7.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.17D-06 Max=6.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.86D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.79D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.96D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143552 -0.000158827 0.000293845 2 6 0.000047305 0.000050529 0.000098191 3 6 -0.000382120 0.000277293 -0.000252537 4 6 -0.000661559 0.000270703 -0.000354324 5 6 -0.000694930 0.000090731 -0.000349231 6 6 -0.000238816 -0.000111715 0.000008033 7 1 -0.000057315 0.000054329 -0.000042385 8 1 0.000049253 -0.000021302 0.000050143 9 1 0.000026034 0.000007186 0.000021442 10 6 -0.000606282 0.000524356 -0.000633454 11 6 -0.000997780 0.000469945 -0.000598293 12 1 -0.000087619 0.000004561 -0.000052810 13 1 -0.000015269 -0.000021668 0.000006475 14 1 -0.000122052 0.000031227 -0.000094708 15 16 0.001564811 -0.000800414 0.001296409 16 8 0.000127695 -0.000389546 0.000355777 17 8 0.002025929 -0.000376263 0.000350132 18 1 -0.000073025 0.000045041 -0.000031491 19 1 -0.000047812 0.000053835 -0.000071216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025929 RMS 0.000493343 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005857823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 3.49170 # 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 -2.578939 -1.137205 0.293046 2 6 0 -1.542035 -1.384379 -0.531466 3 6 0 -0.611459 -0.325547 -0.954383 4 6 0 -0.869787 1.045492 -0.446294 5 6 0 -2.004497 1.222797 0.472897 6 6 0 -2.811310 0.201231 0.820075 7 1 0 1.105572 0.115015 -2.166699 8 1 0 -3.270959 -1.921684 0.597767 9 1 0 -1.351602 -2.383784 -0.922638 10 6 0 0.438674 -0.623852 -1.745898 11 6 0 -0.093891 2.097134 -0.767088 12 1 0 -2.159407 2.229440 0.862805 13 1 0 -3.650756 0.333732 1.500058 14 1 0 -0.247110 3.090057 -0.367199 15 16 0 2.119663 -0.311392 0.368472 16 8 0 1.842293 -1.412935 1.204875 17 8 0 1.993069 1.094902 0.457259 18 1 0 0.760772 2.040991 -1.428001 19 1 0 0.640178 -1.623849 -2.101739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347623 0.000000 3 C 2.466951 1.471718 0.000000 4 C 2.869145 2.522587 1.484802 0.000000 5 C 2.435558 2.831958 2.524887 1.471026 0.000000 6 C 1.457109 2.439648 2.874985 2.466977 1.347248 7 H 4.603697 3.454272 2.147558 2.779861 4.226959 8 H 1.089565 2.133786 3.468394 3.957249 3.392238 9 H 2.130306 1.089996 2.187501 3.495566 3.921890 10 C 3.677882 2.444679 1.348430 2.487519 3.781832 11 C 4.214297 3.778038 2.484420 1.345688 2.439763 12 H 3.440194 3.922350 3.496609 2.185999 1.090575 13 H 2.183878 3.394952 3.961849 3.468238 2.134400 14 H 4.872689 4.660943 3.484808 2.138745 2.698301 15 S 4.771218 3.920360 3.034662 3.382572 4.401516 16 O 4.522693 3.803862 3.444663 4.015669 4.720240 17 O 5.090435 4.429601 3.285418 3.002464 3.999642 18 H 4.921037 4.223725 2.776299 2.147904 3.453921 19 H 4.041600 2.699103 2.137431 3.485093 4.661165 6 7 8 9 10 6 C 0.000000 7 H 4.926481 0.000000 8 H 2.183453 5.562772 0.000000 9 H 3.442397 3.718789 2.491806 0.000000 10 C 4.222248 1.080625 4.575862 2.642008 0.000000 11 C 3.673949 2.706736 5.301649 4.656680 2.940317 12 H 2.130829 4.930393 4.305534 5.012204 4.657964 13 H 1.088395 6.009626 2.458714 4.305863 5.308167 14 H 4.041046 3.730794 5.932315 5.611716 4.020477 15 S 4.978074 2.763566 5.630668 4.243991 2.719176 16 O 4.940609 3.774241 5.174239 3.958512 3.361526 17 O 4.900238 2.938194 6.068733 5.019183 3.197524 18 H 4.604165 2.091398 6.005113 4.929113 2.702997 19 H 4.876544 1.801238 4.761620 2.436179 1.080380 11 12 13 14 15 11 C 0.000000 12 H 2.634466 0.000000 13 H 4.571742 2.494779 0.000000 14 H 1.081334 2.431142 4.761174 0.000000 15 S 3.462704 5.001063 5.915607 4.208644 0.000000 16 O 4.467441 5.421947 5.771617 5.207106 1.410639 17 O 2.618950 4.323736 5.789608 3.111073 1.414769 18 H 1.081854 3.716282 5.563258 1.800463 3.256932 19 H 4.020680 5.610172 5.934406 5.100669 3.164390 16 17 18 19 16 O 0.000000 17 O 2.621242 0.000000 18 H 4.475637 2.442917 0.000000 19 H 3.524665 3.971195 3.728206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5296041 0.7440087 0.6483051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7567409357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000511 0.000270 -0.000299 Rot= 1.000000 0.000023 -0.000044 -0.000094 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107895764313E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.70D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134406 -0.000143643 0.000269879 2 6 0.000055064 0.000049716 0.000100946 3 6 -0.000351386 0.000259235 -0.000223581 4 6 -0.000615884 0.000249336 -0.000319080 5 6 -0.000662916 0.000082559 -0.000333953 6 6 -0.000237866 -0.000100178 -0.000013115 7 1 -0.000053413 0.000051100 -0.000039776 8 1 0.000047164 -0.000018196 0.000045834 9 1 0.000026147 0.000007712 0.000021660 10 6 -0.000538530 0.000487850 -0.000547339 11 6 -0.000898030 0.000424394 -0.000504293 12 1 -0.000083707 0.000002618 -0.000051379 13 1 -0.000016872 -0.000019703 0.000002664 14 1 -0.000108102 0.000027878 -0.000078520 15 16 0.001434527 -0.000758855 0.001112867 16 8 0.000119780 -0.000326060 0.000352282 17 8 0.001856988 -0.000367229 0.000292734 18 1 -0.000067029 0.000042182 -0.000027771 19 1 -0.000040342 0.000049283 -0.000060058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856988 RMS 0.000448130 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 = 0.000000045 at pt 68 Maximum DWI gradient std dev = 0.005971590 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 3.76148 # 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 -2.577007 -1.139347 0.296763 2 6 0 -1.541268 -1.383775 -0.529894 3 6 0 -0.616143 -0.321884 -0.957589 4 6 0 -0.878289 1.049260 -0.450761 5 6 0 -2.013866 1.224159 0.468110 6 6 0 -2.814987 0.199767 0.819866 7 1 0 1.097288 0.123732 -2.172147 8 1 0 -3.264220 -1.926297 0.605902 9 1 0 -1.347150 -2.383321 -0.918932 10 6 0 0.431116 -0.616932 -1.753486 11 6 0 -0.106619 2.102913 -0.774007 12 1 0 -2.173613 2.231419 0.854434 13 1 0 -3.654236 0.330371 1.500494 14 1 0 -0.265120 3.096861 -0.378924 15 16 0 2.127236 -0.315557 0.374112 16 8 0 1.843558 -1.416310 1.208760 17 8 0 2.012636 1.091208 0.460181 18 1 0 0.750630 2.047195 -1.431557 19 1 0 0.633998 -1.615884 -2.111267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347539 0.000000 3 C 2.467110 1.471867 0.000000 4 C 2.869571 2.522987 1.485136 0.000000 5 C 2.435703 2.832080 2.525172 1.471206 0.000000 6 C 1.457223 2.439635 2.875132 2.467170 1.347184 7 H 4.603404 3.454208 2.146991 2.778970 4.226248 8 H 1.089550 2.133759 3.468567 3.957669 3.392307 9 H 2.130242 1.090011 2.187553 3.495944 3.922028 10 C 3.677668 2.444488 1.348057 2.487535 3.781936 11 C 4.214454 3.778201 2.484543 1.345417 2.439806 12 H 3.440318 3.922481 3.496927 2.186070 1.090568 13 H 2.183910 3.394909 3.962022 3.468441 2.134359 14 H 4.873073 4.661271 3.485095 2.138646 2.698628 15 S 4.776454 3.926351 3.049524 3.402399 4.419081 16 O 4.522150 3.805394 3.455570 4.030073 4.732901 17 O 5.105576 4.442524 3.304146 3.031340 4.028704 18 H 4.920804 4.223428 2.775833 2.147373 3.453775 19 H 4.041813 2.699333 2.137350 3.485295 4.661567 6 7 8 9 10 6 C 0.000000 7 H 4.925832 0.000000 8 H 2.183516 5.562637 0.000000 9 H 3.442428 3.719024 2.491816 0.000000 10 C 4.222123 1.080577 4.575659 2.641749 0.000000 11 C 3.673915 2.705799 5.301804 4.656846 2.940424 12 H 2.130766 4.929638 4.305554 5.012354 4.658215 13 H 1.088416 6.008991 2.458650 4.305855 5.308095 14 H 4.041296 3.729786 5.932672 5.612022 4.020749 15 S 4.988970 2.781583 5.631696 4.244875 2.737576 16 O 4.946209 3.789351 5.168454 3.955098 3.377706 17 O 4.922396 2.950089 6.080443 5.026178 3.212362 18 H 4.603859 2.090061 6.004906 4.928786 2.702462 19 H 4.876847 1.801279 4.761877 2.436303 1.080312 11 12 13 14 15 11 C 0.000000 12 H 2.634540 0.000000 13 H 4.571744 2.494719 0.000000 14 H 1.081271 2.431565 4.761490 0.000000 15 S 3.486729 5.021464 5.925485 4.234977 0.000000 16 O 4.485475 5.437751 5.775962 5.228382 1.410237 17 O 2.652925 4.356628 5.811589 3.148797 1.414047 18 H 1.081829 3.716301 5.563026 1.800440 3.276901 19 H 4.020725 5.610687 5.934786 5.100921 3.177691 16 17 18 19 16 O 0.000000 17 O 2.622328 0.000000 18 H 4.490171 2.466829 0.000000 19 H 3.539131 3.980117 3.727432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5240571 0.7398155 0.6450026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.3792732641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000513 0.000274 -0.000285 Rot= 1.000000 0.000021 -0.000040 -0.000096 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110082748193E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.61D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=8.50D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123251 -0.000128628 0.000244899 2 6 0.000063055 0.000048433 0.000104470 3 6 -0.000319920 0.000241434 -0.000193913 4 6 -0.000571371 0.000229792 -0.000284896 5 6 -0.000629573 0.000074529 -0.000316288 6 6 -0.000236957 -0.000090017 -0.000032379 7 1 -0.000049676 0.000047790 -0.000036904 8 1 0.000044521 -0.000015268 0.000041337 9 1 0.000026288 0.000008269 0.000022071 10 6 -0.000477478 0.000452948 -0.000470809 11 6 -0.000811686 0.000385308 -0.000425315 12 1 -0.000079453 0.000000701 -0.000049379 13 1 -0.000018301 -0.000017994 -0.000000796 14 1 -0.000096485 0.000024925 -0.000065531 15 16 0.001312084 -0.000717176 0.000951896 16 8 0.000112651 -0.000272029 0.000344352 17 8 0.001704579 -0.000357732 0.000241758 18 1 -0.000061644 0.000039555 -0.000024177 19 1 -0.000033885 0.000045160 -0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704579 RMS 0.000407469 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 = 0.000000042 at pt 68 Maximum DWI gradient std dev = 0.006224430 at pt 72 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.03125 # 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 -2.575076 -1.141468 0.300439 2 6 0 -1.540298 -1.383133 -0.528112 3 6 0 -0.620808 -0.318120 -0.960617 4 6 0 -0.886942 1.053061 -0.455123 5 6 0 -2.023592 1.225531 0.463136 6 6 0 -2.819013 0.198314 0.819351 7 1 0 1.088825 0.132645 -2.177702 8 1 0 -3.257385 -1.930921 0.613977 9 1 0 -1.342240 -2.382831 -0.914805 10 6 0 0.423787 -0.609887 -1.760655 11 6 0 -0.119262 2.108699 -0.780419 12 1 0 -2.188406 2.233396 0.845718 13 1 0 -3.658286 0.327025 1.500343 14 1 0 -0.282846 3.103488 -0.389708 15 16 0 2.134833 -0.319898 0.379397 16 8 0 1.844865 -1.419415 1.212906 17 8 0 2.032364 1.087315 0.462811 18 1 0 0.740346 2.053637 -1.434907 19 1 0 0.628304 -1.607859 -2.120046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347466 0.000000 3 C 2.467251 1.471997 0.000000 4 C 2.869953 2.523340 1.485425 0.000000 5 C 2.435835 2.832186 2.525417 1.471367 0.000000 6 C 1.457323 2.439620 2.875255 2.467342 1.347129 7 H 4.603121 3.454131 2.146470 2.778146 4.225585 8 H 1.089535 2.133735 3.468718 3.958046 3.392372 9 H 2.130185 1.090025 2.187600 3.496278 3.922148 10 C 3.677481 2.444320 1.347727 2.487533 3.782019 11 C 4.214602 3.778346 2.484647 1.345185 2.439855 12 H 3.440429 3.922593 3.497205 2.186136 1.090562 13 H 2.183937 3.394870 3.962171 3.468620 2.134323 14 H 4.873425 4.661557 3.485335 2.138565 2.698937 15 S 4.781680 3.932001 3.064180 3.422362 4.437101 16 O 4.521695 3.806808 3.466496 4.044530 4.745825 17 O 5.120776 4.455217 3.322757 3.060412 4.058311 18 H 4.920584 4.223151 2.775415 2.146904 3.453647 19 H 4.042019 2.699554 2.137284 3.485460 4.661918 6 7 8 9 10 6 C 0.000000 7 H 4.925224 0.000000 8 H 2.183573 5.562492 0.000000 9 H 3.442451 3.719221 2.491822 0.000000 10 C 4.222010 1.080536 4.575482 2.641523 0.000000 11 C 3.673893 2.704932 5.301951 4.656993 2.940489 12 H 2.130708 4.928942 4.305573 5.012484 4.658433 13 H 1.088437 6.008399 2.458595 4.305848 5.308034 14 H 4.041534 3.728849 5.933004 5.612285 4.020943 15 S 5.000269 2.799587 5.632623 4.245079 2.755285 16 O 4.952139 3.804828 5.162684 3.951324 3.393650 17 O 4.945028 2.962089 6.092129 5.032662 3.226734 18 H 4.603579 2.088873 6.004705 4.928481 2.701978 19 H 4.877121 1.801321 4.762125 2.436438 1.080248 11 12 13 14 15 11 C 0.000000 12 H 2.634622 0.000000 13 H 4.571753 2.494660 0.000000 14 H 1.081213 2.431974 4.761789 0.000000 15 S 3.510584 5.042535 5.935929 4.261017 0.000000 16 O 4.503190 5.453909 5.780773 5.249016 1.409878 17 O 2.686697 4.390333 5.834210 3.186211 1.413402 18 H 1.081809 3.716336 5.562809 1.800431 3.296962 19 H 4.020728 5.611136 5.935136 5.101083 3.189935 16 17 18 19 16 O 0.000000 17 O 2.623260 0.000000 18 H 4.504771 2.490867 0.000000 19 H 3.553041 3.988294 3.726730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5188649 0.7356350 0.6416578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0073286811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000514 0.000278 -0.000271 Rot= 1.000000 0.000020 -0.000037 -0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112075339014E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.29D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.52D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=8.26D-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 0.000111060 -0.000114174 0.000220221 2 6 0.000070496 0.000046884 0.000108007 3 6 -0.000289053 0.000224201 -0.000165065 4 6 -0.000528691 0.000211851 -0.000252561 5 6 -0.000595749 0.000066891 -0.000297525 6 6 -0.000235733 -0.000081220 -0.000049420 7 1 -0.000046162 0.000044478 -0.000033898 8 1 0.000041545 -0.000012582 0.000036915 9 1 0.000026349 0.000008891 0.000022557 10 6 -0.000422890 0.000420043 -0.000403309 11 6 -0.000736176 0.000351107 -0.000358809 12 1 -0.000075023 -0.000001107 -0.000047057 13 1 -0.000019507 -0.000016523 -0.000003884 14 1 -0.000086653 0.000022268 -0.000055055 15 16 0.001198417 -0.000675387 0.000812606 16 8 0.000106317 -0.000226342 0.000332848 17 8 0.001566557 -0.000347831 0.000196302 18 1 -0.000056767 0.000037077 -0.000020784 19 1 -0.000028337 0.000041475 -0.000042088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566557 RMS 0.000370979 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 = 0.000000038 at pt 35 Maximum DWI gradient std dev = 0.006596838 at pt 95 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.30103 # 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 -2.573177 -1.143556 0.304039 2 6 0 -1.539114 -1.382455 -0.526102 3 6 0 -0.625417 -0.314272 -0.963422 4 6 0 -0.895714 1.056889 -0.459348 5 6 0 -2.033650 1.226904 0.458007 6 6 0 -2.823400 0.196875 0.818512 7 1 0 1.080223 0.141734 -2.183311 8 1 0 -3.250523 -1.935527 0.621911 9 1 0 -1.336850 -2.382318 -0.910222 10 6 0 0.416697 -0.602734 -1.767393 11 6 0 -0.131837 2.114500 -0.786353 12 1 0 -2.203727 2.235346 0.836724 13 1 0 -3.662930 0.323696 1.499572 14 1 0 -0.300362 3.109976 -0.399658 15 16 0 2.142437 -0.324399 0.384335 16 8 0 1.846217 -1.422266 1.217280 17 8 0 2.052243 1.083228 0.465127 18 1 0 0.729948 2.060301 -1.438018 19 1 0 0.623089 -1.599784 -2.128089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467374 1.472110 0.000000 4 C 2.870296 2.523652 1.485676 0.000000 5 C 2.435955 2.832277 2.525629 1.471510 0.000000 6 C 1.457411 2.439602 2.875359 2.467493 1.347082 7 H 4.602848 3.454045 2.145991 2.777388 4.224968 8 H 1.089522 2.133714 3.468851 3.958383 3.392435 9 H 2.130133 1.090039 2.187643 3.496575 3.922253 10 C 3.677317 2.444170 1.347435 2.487520 3.782087 11 C 4.214738 3.778473 2.484735 1.344984 2.439908 12 H 3.440527 3.922690 3.497448 2.186198 1.090554 13 H 2.183962 3.394834 3.962301 3.468778 2.134291 14 H 4.873747 4.661806 3.485536 2.138498 2.699228 15 S 4.786907 3.937283 3.078566 3.442401 4.455522 16 O 4.521364 3.808075 3.477367 4.059000 4.758987 17 O 5.136051 4.467659 3.341200 3.089628 4.088424 18 H 4.920375 4.222891 2.775041 2.146487 3.453539 19 H 4.042216 2.699763 2.137232 3.485595 4.662223 6 7 8 9 10 6 C 0.000000 7 H 4.924657 0.000000 8 H 2.183626 5.562341 0.000000 9 H 3.442469 3.719386 2.491826 0.000000 10 C 4.221908 1.080503 4.575326 2.641323 0.000000 11 C 3.673879 2.704142 5.302086 4.657120 2.940526 12 H 2.130656 4.928301 4.305590 5.012597 4.658621 13 H 1.088456 6.007848 2.458547 4.305841 5.307984 14 H 4.041759 3.727988 5.933308 5.612511 4.021081 15 S 5.011963 2.817514 5.633488 4.244567 2.772288 16 O 4.958422 3.820584 5.157000 3.947135 3.409315 17 O 4.968138 2.974132 6.103833 5.038605 3.240621 18 H 4.603321 2.087835 6.004506 4.928193 2.701550 19 H 4.877369 1.801362 4.762362 2.436579 1.080189 11 12 13 14 15 11 C 0.000000 12 H 2.634713 0.000000 13 H 4.571767 2.494604 0.000000 14 H 1.081160 2.432368 4.762069 0.000000 15 S 3.534269 5.064198 5.946938 4.286822 0.000000 16 O 4.520614 5.470374 5.786084 5.269108 1.409559 17 O 2.720281 4.424787 5.857488 3.223400 1.412826 18 H 1.081794 3.716388 5.562608 1.800430 3.317060 19 H 4.020706 5.611527 5.935458 5.101184 3.201140 16 17 18 19 16 O 0.000000 17 O 2.624058 0.000000 18 H 4.519396 2.514974 0.000000 19 H 3.566377 3.995723 3.726103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5140345 0.7314735 0.6382745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6412865008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000516 0.000282 -0.000258 Rot= 1.000000 0.000018 -0.000032 -0.000099 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113893531543E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.83D-09 Max=8.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098623 -0.000100551 0.000196756 2 6 0.000076814 0.000045258 0.000110975 3 6 -0.000259744 0.000207732 -0.000138062 4 6 -0.000488282 0.000195295 -0.000222608 5 6 -0.000562158 0.000059794 -0.000278696 6 6 -0.000233836 -0.000073708 -0.000064025 7 1 -0.000042881 0.000041204 -0.000030847 8 1 0.000038426 -0.000010159 0.000032741 9 1 0.000026248 0.000009598 0.000023015 10 6 -0.000374305 0.000389195 -0.000344093 11 6 -0.000669285 0.000320661 -0.000302422 12 1 -0.000070549 -0.000002765 -0.000044605 13 1 -0.000020432 -0.000015266 -0.000006581 14 1 -0.000078188 0.000019846 -0.000046525 15 16 0.001093891 -0.000633665 0.000693129 16 8 0.000100718 -0.000187769 0.000318667 17 8 0.001440821 -0.000337592 0.000155738 18 1 -0.000052286 0.000034702 -0.000017580 19 1 -0.000023596 0.000038190 -0.000034975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440821 RMS 0.000338217 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 = 0.000000036 at pt 37 Maximum DWI gradient std dev = 0.007073389 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.57081 # 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 -2.571333 -1.145600 0.307536 2 6 0 -1.537713 -1.381742 -0.523850 3 6 0 -0.629942 -0.310352 -0.965975 4 6 0 -0.904581 1.060738 -0.463414 5 6 0 -2.044014 1.228271 0.452745 6 6 0 -2.828154 0.195451 0.817339 7 1 0 1.071519 0.150978 -2.188924 8 1 0 -3.243687 -1.940090 0.629648 9 1 0 -1.330975 -2.381778 -0.905165 10 6 0 0.409852 -0.595488 -1.773694 11 6 0 -0.144350 2.120317 -0.791827 12 1 0 -2.219527 2.237254 0.827497 13 1 0 -3.668182 0.320384 1.498164 14 1 0 -0.317715 3.116350 -0.408859 15 16 0 2.150035 -0.329045 0.388937 16 8 0 1.847618 -1.424880 1.221851 17 8 0 2.072258 1.078954 0.467111 18 1 0 0.719473 2.067162 -1.440854 19 1 0 0.618342 -1.591670 -2.135416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347344 0.000000 3 C 2.467483 1.472209 0.000000 4 C 2.870602 2.523929 1.485895 0.000000 5 C 2.436065 2.832356 2.525812 1.471639 0.000000 6 C 1.457489 2.439583 2.875445 2.467627 1.347041 7 H 4.602586 3.453953 2.145553 2.776692 4.224396 8 H 1.089509 2.133696 3.468966 3.958683 3.392494 9 H 2.130086 1.090052 2.187682 3.496838 3.922346 10 C 3.677173 2.444036 1.347176 2.487499 3.782140 11 C 4.214862 3.778583 2.484810 1.344810 2.439965 12 H 3.440615 3.922772 3.497659 2.186258 1.090547 13 H 2.183983 3.394801 3.962413 3.468920 2.134264 14 H 4.874037 4.662022 3.485706 2.138440 2.699502 15 S 4.792150 3.942187 3.092638 3.462468 4.474299 16 O 4.521183 3.809173 3.488131 4.073453 4.772372 17 O 5.151412 4.479835 3.359433 3.118939 4.119004 18 H 4.920174 4.222644 2.774708 2.146119 3.453450 19 H 4.042403 2.699961 2.137190 3.485707 4.662487 6 7 8 9 10 6 C 0.000000 7 H 4.924129 0.000000 8 H 2.183674 5.562186 0.000000 9 H 3.442481 3.719525 2.491828 0.000000 10 C 4.221814 1.080477 4.575189 2.641146 0.000000 11 C 3.673871 2.703427 5.302206 4.657229 2.940544 12 H 2.130608 4.927710 4.305607 5.012694 4.658782 13 H 1.088475 6.007336 2.458507 4.305834 5.307941 14 H 4.041969 3.727202 5.933582 5.612702 4.021177 15 S 5.024041 2.835311 5.634328 4.243329 2.788584 16 O 4.965072 3.836540 5.151460 3.942500 3.424668 17 O 4.991720 2.986158 6.115580 5.043987 3.254006 18 H 4.603085 2.086938 6.004306 4.927917 2.701177 19 H 4.877592 1.801403 4.762588 2.436724 1.080134 11 12 13 14 15 11 C 0.000000 12 H 2.634813 0.000000 13 H 4.571784 2.494552 0.000000 14 H 1.081111 2.432750 4.762331 0.000000 15 S 3.557778 5.086384 5.958506 4.312426 0.000000 16 O 4.537759 5.487113 5.791920 5.288728 1.409275 17 O 2.753672 4.459927 5.881424 3.260410 1.412311 18 H 1.081782 3.716459 5.562425 1.800435 3.337132 19 H 4.020669 5.611864 5.935751 5.101240 3.211334 16 17 18 19 16 O 0.000000 17 O 2.624744 0.000000 18 H 4.533990 2.539077 0.000000 19 H 3.579131 4.002405 3.725547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095702 0.7273357 0.6348564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2814736702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000519 0.000285 -0.000246 Rot= 1.000000 0.000016 -0.000028 -0.000100 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115554837208E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.38D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=8.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086544 -0.000087914 0.000175040 2 6 0.000081622 0.000043660 0.000113027 3 6 -0.000232545 0.000192130 -0.000113517 4 6 -0.000450361 0.000179948 -0.000195274 5 6 -0.000529319 0.000053289 -0.000260507 6 6 -0.000231001 -0.000067315 -0.000076155 7 1 -0.000039833 0.000037989 -0.000027826 8 1 0.000035308 -0.000007988 0.000028909 9 1 0.000025932 0.000010383 0.000023375 10 6 -0.000331190 0.000360298 -0.000292345 11 6 -0.000609214 0.000293156 -0.000254137 12 1 -0.000066130 -0.000004269 -0.000042177 13 1 -0.000021048 -0.000014197 -0.000008890 14 1 -0.000070766 0.000017619 -0.000039489 15 16 0.000998431 -0.000592279 0.000591160 16 8 0.000095772 -0.000155119 0.000302648 17 8 0.001325465 -0.000327048 0.000119581 18 1 -0.000048107 0.000032399 -0.000014526 19 1 -0.000019560 0.000035259 -0.000028899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325465 RMS 0.000308727 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 = 0.000000033 at pt 37 Maximum DWI gradient std dev = 0.007656724 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 4.84059 # 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 -2.569562 -1.147596 0.310918 2 6 0 -1.536098 -1.380991 -0.521356 3 6 0 -0.634366 -0.306370 -0.968260 4 6 0 -0.913521 1.064603 -0.467307 5 6 0 -2.054668 1.229624 0.447361 6 6 0 -2.833275 0.194044 0.815830 7 1 0 1.062745 0.160355 -2.194497 8 1 0 -3.236918 -1.944595 0.637158 9 1 0 -1.324624 -2.381206 -0.899629 10 6 0 0.403251 -0.588163 -1.779558 11 6 0 -0.156796 2.126146 -0.796849 12 1 0 -2.235770 2.239109 0.818060 13 1 0 -3.674041 0.317087 1.496116 14 1 0 -0.334931 3.122624 -0.417372 15 16 0 2.157621 -0.333818 0.393220 16 8 0 1.849074 -1.427269 1.226589 17 8 0 2.092388 1.074500 0.468740 18 1 0 0.708967 2.074192 -1.443367 19 1 0 0.614046 -1.583524 -2.142051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347293 0.000000 3 C 2.467578 1.472296 0.000000 4 C 2.870876 2.524174 1.486085 0.000000 5 C 2.436166 2.832426 2.525969 1.471756 0.000000 6 C 1.457559 2.439563 2.875516 2.467746 1.347006 7 H 4.602336 3.453859 2.145152 2.776054 4.223862 8 H 1.089498 2.133680 3.469067 3.958951 3.392552 9 H 2.130044 1.090065 2.187718 3.497071 3.922427 10 C 3.677046 2.443916 1.346944 2.487473 3.782179 11 C 4.214970 3.778675 2.484872 1.344658 2.440026 12 H 3.440694 3.922843 3.497842 2.186315 1.090539 13 H 2.184002 3.394769 3.962508 3.469046 2.134240 14 H 4.874296 4.662206 3.485849 2.138390 2.699761 15 S 4.797423 3.946718 3.106376 3.482528 4.493402 16 O 4.521174 3.810098 3.498750 4.087865 4.785967 17 O 5.166856 4.491730 3.377419 3.148297 4.150012 18 H 4.919978 4.222406 2.774409 2.145794 3.453379 19 H 4.042580 2.700147 2.137157 3.485800 4.662713 6 7 8 9 10 6 C 0.000000 7 H 4.923634 0.000000 8 H 2.183719 5.562031 0.000000 9 H 3.442490 3.719644 2.491829 0.000000 10 C 4.221727 1.080457 4.575069 2.640990 0.000000 11 C 3.673866 2.702783 5.302307 4.657318 2.940552 12 H 2.130565 4.927161 4.305624 5.012779 4.658917 13 H 1.088493 6.006857 2.458473 4.305826 5.307902 14 H 4.042164 3.726488 5.933825 5.612861 4.021244 15 S 5.036495 2.852935 5.635172 4.241378 2.804188 16 O 4.972100 3.852621 5.146103 3.937405 3.439683 17 O 5.015759 2.998109 6.127382 5.048793 3.266876 18 H 4.602870 2.086175 6.004103 4.927648 2.700855 19 H 4.877790 1.801443 4.762804 2.436874 1.080083 11 12 13 14 15 11 C 0.000000 12 H 2.634924 0.000000 13 H 4.571804 2.494504 0.000000 14 H 1.081066 2.433122 4.762576 0.000000 15 S 3.581091 5.109043 5.970623 4.337842 0.000000 16 O 4.554622 5.504105 5.798295 5.307921 1.409021 17 O 2.786845 4.495697 5.906004 3.297255 1.411849 18 H 1.081773 3.716548 5.562260 1.800445 3.357106 19 H 4.020624 5.612150 5.936015 5.101265 3.220557 16 17 18 19 16 O 0.000000 17 O 2.625335 0.000000 18 H 4.548487 2.563082 0.000000 19 H 3.591301 4.008343 3.725057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5054742 0.7232247 0.6314074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.9281610510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000520 0.000289 -0.000233 Rot= 1.000000 0.000014 -0.000024 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117074424273E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.32D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075174 -0.000076293 0.000155324 2 6 0.000084776 0.000042144 0.000114018 3 6 -0.000207735 0.000177416 -0.000091685 4 6 -0.000414950 0.000165648 -0.000170595 5 6 -0.000497588 0.000047374 -0.000243390 6 6 -0.000227099 -0.000061880 -0.000085926 7 1 -0.000037002 0.000034855 -0.000024894 8 1 0.000032297 -0.000006046 0.000025463 9 1 0.000025383 0.000011233 0.000023607 10 6 -0.000293018 0.000333188 -0.000247294 11 6 -0.000554544 0.000268004 -0.000212265 12 1 -0.000061828 -0.000005639 -0.000039872 13 1 -0.000021350 -0.000013289 -0.000010836 14 1 -0.000064133 0.000015555 -0.000033592 15 16 0.000911668 -0.000551533 0.000504316 16 8 0.000091402 -0.000127305 0.000285514 17 8 0.001218855 -0.000316211 0.000087407 18 1 -0.000044166 0.000030151 -0.000011581 19 1 -0.000016141 0.000032627 -0.000023717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218855 RMS 0.000282079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 43 Maximum DWI gradient std dev = 0.008360210 at pt 143 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 = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.11037 # 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 -2.567878 -1.149538 0.314177 2 6 0 -1.534281 -1.380201 -0.518619 3 6 0 -0.638681 -0.302336 -0.970269 4 6 0 -0.922517 1.068477 -0.471017 5 6 0 -2.065600 1.230961 0.441857 6 6 0 -2.838762 0.192653 0.813982 7 1 0 1.053929 0.169845 -2.199992 8 1 0 -3.230244 -1.949030 0.644428 9 1 0 -1.317818 -2.380594 -0.893620 10 6 0 0.396889 -0.580772 -1.784989 11 6 0 -0.169159 2.131979 -0.801416 12 1 0 -2.252435 2.240904 0.808417 13 1 0 -3.680505 0.313804 1.493426 14 1 0 -0.352016 3.128806 -0.425235 15 16 0 2.165192 -0.338702 0.397204 16 8 0 1.850590 -1.429446 1.231470 17 8 0 2.112607 1.069872 0.469997 18 1 0 0.698491 2.081357 -1.445495 19 1 0 0.610180 -1.575353 -2.148022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347248 0.000000 3 C 2.467662 1.472373 0.000000 4 C 2.871120 2.524390 1.486251 0.000000 5 C 2.436260 2.832487 2.526103 1.471862 0.000000 6 C 1.457621 2.439542 2.875573 2.467850 1.346975 7 H 4.602097 3.453764 2.144785 2.775470 4.223362 8 H 1.089487 2.133667 3.469156 3.959187 3.392606 9 H 2.130005 1.090077 2.187752 3.497277 3.922500 10 C 3.676933 2.443808 1.346737 2.487444 3.782205 11 C 4.215063 3.778749 2.484924 1.344526 2.440092 12 H 3.440767 3.922904 3.497998 2.186371 1.090531 13 H 2.184019 3.394740 3.962589 3.469159 2.134220 14 H 4.874526 4.662362 3.485967 2.138346 2.700006 15 S 4.802739 3.950893 3.119777 3.502557 4.512808 16 O 4.521353 3.810851 3.509203 4.102219 4.799771 17 O 5.182374 4.503334 3.395130 3.177654 4.181406 18 H 4.919786 4.222174 2.774141 2.145507 3.453327 19 H 4.042746 2.700325 2.137132 3.485878 4.662904 6 7 8 9 10 6 C 0.000000 7 H 4.923170 0.000000 8 H 2.183761 5.561878 0.000000 9 H 3.442496 3.719748 2.491829 0.000000 10 C 4.221644 1.080442 4.574963 2.640856 0.000000 11 C 3.673864 2.702208 5.302390 4.657385 2.940552 12 H 2.130527 4.926647 4.305642 5.012852 4.659026 13 H 1.088509 6.006407 2.458445 4.305817 5.307864 14 H 4.042346 3.725841 5.934036 5.612989 4.021288 15 S 5.049317 2.870358 5.636045 4.238739 2.819124 16 O 4.979510 3.868764 5.140959 3.931857 3.454348 17 O 5.040228 3.009932 6.139239 5.053017 3.279219 18 H 4.602673 2.085540 6.003894 4.927380 2.700583 19 H 4.877962 1.801480 4.763010 2.437030 1.080036 11 12 13 14 15 11 C 0.000000 12 H 2.635045 0.000000 13 H 4.571828 2.494461 0.000000 14 H 1.081024 2.433487 4.762807 0.000000 15 S 3.604185 5.132143 5.983280 4.363067 0.000000 16 O 4.571189 5.521346 5.805218 5.326707 1.408793 17 O 2.819755 4.532045 5.931205 3.333919 1.411434 18 H 1.081765 3.716656 5.562113 1.800457 3.376898 19 H 4.020576 5.612389 5.936248 5.101267 3.228861 16 17 18 19 16 O 0.000000 17 O 2.625850 0.000000 18 H 4.562808 2.586877 0.000000 19 H 3.602898 4.013543 3.724630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5017471 0.7191424 0.6279312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5815686647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000522 0.000291 -0.000220 Rot= 1.000000 0.000013 -0.000019 -0.000102 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118465359609E-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.26D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.50D-09 Max=8.10D-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 0.000064699 -0.000065658 0.000137648 2 6 0.000086301 0.000040718 0.000113973 3 6 -0.000185375 0.000163543 -0.000072579 4 6 -0.000381963 0.000152254 -0.000148430 5 6 -0.000467170 0.000042020 -0.000227575 6 6 -0.000222145 -0.000057229 -0.000093574 7 1 -0.000034378 0.000031818 -0.000022100 8 1 0.000029453 -0.000004300 0.000022401 9 1 0.000024609 0.000012131 0.000023688 10 6 -0.000259295 0.000307695 -0.000208212 11 6 -0.000504181 0.000244778 -0.000175462 12 1 -0.000057675 -0.000006906 -0.000037745 13 1 -0.000021350 -0.000012517 -0.000012458 14 1 -0.000058110 0.000013634 -0.000028572 15 16 0.000833024 -0.000511704 0.000430362 16 8 0.000087558 -0.000103414 0.000267839 17 8 0.001119671 -0.000305064 0.000058809 18 1 -0.000040414 0.000027955 -0.000008706 19 1 -0.000013259 0.000030245 -0.000019306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119671 RMS 0.000257890 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.009194679 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.38015 # 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 -2.566290 -1.151424 0.317314 2 6 0 -1.532274 -1.379371 -0.515644 3 6 0 -0.642884 -0.298257 -0.971999 4 6 0 -0.931555 1.072354 -0.474538 5 6 0 -2.076803 1.232280 0.436226 6 6 0 -2.844611 0.191277 0.811798 7 1 0 1.045089 0.179424 -2.205380 8 1 0 -3.223682 -1.953386 0.651458 9 1 0 -1.310580 -2.379935 -0.887147 10 6 0 0.390758 -0.573330 -1.789998 11 6 0 -0.181415 2.137803 -0.805515 12 1 0 -2.269508 2.242638 0.798555 13 1 0 -3.687566 0.310534 1.490099 14 1 0 -0.368960 3.134893 -0.432466 15 16 0 2.172753 -0.343682 0.400906 16 8 0 1.852173 -1.431418 1.236476 17 8 0 2.132883 1.065080 0.470859 18 1 0 0.688110 2.088621 -1.447163 19 1 0 0.606720 -1.567167 -2.153358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467735 1.472441 0.000000 4 C 2.871337 2.524581 1.486396 0.000000 5 C 2.436347 2.832541 2.526216 1.471958 0.000000 6 C 1.457678 2.439522 2.875618 2.467942 1.346949 7 H 4.601869 3.453672 2.144449 2.774934 4.222890 8 H 1.089477 2.133655 3.469234 3.959396 3.392658 9 H 2.129970 1.090088 2.187785 3.497457 3.922565 10 C 3.676831 2.443712 1.346551 2.487412 3.782216 11 C 4.215138 3.778803 2.484967 1.344410 2.440161 12 H 3.440833 3.922956 3.498131 2.186425 1.090523 13 H 2.184034 3.394712 3.962656 3.469260 2.134203 14 H 4.874725 4.662488 3.486065 2.138306 2.700239 15 S 4.808115 3.954737 3.132849 3.522540 4.532508 16 O 4.521733 3.811445 3.519478 4.116501 4.813786 17 O 5.197951 4.514632 3.412537 3.206962 4.213147 18 H 4.919593 4.221943 2.773899 2.145254 3.453291 19 H 4.042901 2.700494 2.137112 3.485942 4.663062 6 7 8 9 10 6 C 0.000000 7 H 4.922730 0.000000 8 H 2.183800 5.561727 0.000000 9 H 3.442499 3.719844 2.491828 0.000000 10 C 4.221561 1.080431 4.574870 2.640741 0.000000 11 C 3.673864 2.701699 5.302451 4.657428 2.940549 12 H 2.130493 4.926158 4.305659 5.012915 4.659109 13 H 1.088525 6.005978 2.458422 4.305808 5.307822 14 H 4.042513 3.725259 5.934215 5.613085 4.021316 15 S 5.062505 2.887558 5.636971 4.235448 2.833427 16 O 4.987311 3.884916 5.136049 3.925871 3.468659 17 O 5.065098 3.021579 6.151141 5.056654 3.291028 18 H 4.602492 2.085032 6.003678 4.927107 2.700359 19 H 4.878110 1.801515 4.763206 2.437195 1.079992 11 12 13 14 15 11 C 0.000000 12 H 2.635179 0.000000 13 H 4.571854 2.494423 0.000000 14 H 1.080985 2.433848 4.763025 0.000000 15 S 3.627027 5.155663 5.996472 4.388086 0.000000 16 O 4.587434 5.538837 5.812695 5.345091 1.408588 17 O 2.852340 4.568925 5.956997 3.370362 1.411061 18 H 1.081760 3.716783 5.561982 1.800470 3.396413 19 H 4.020527 5.612583 5.936449 5.101253 3.236300 16 17 18 19 16 O 0.000000 17 O 2.626303 0.000000 18 H 4.576859 2.610329 0.000000 19 H 3.613939 4.018011 3.724261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983896 0.7150894 0.6244314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2418737093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000523 0.000293 -0.000206 Rot= 1.000000 0.000011 -0.000015 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119738912018E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.20D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055162 -0.000055933 0.000121923 2 6 0.000086333 0.000039359 0.000113003 3 6 -0.000165363 0.000150441 -0.000056038 4 6 -0.000351241 0.000139646 -0.000128538 5 6 -0.000438128 0.000037177 -0.000213113 6 6 -0.000216274 -0.000053218 -0.000099422 7 1 -0.000031946 0.000028889 -0.000019476 8 1 0.000026801 -0.000002719 0.000019701 9 1 0.000023628 0.000013061 0.000023634 10 6 -0.000229585 0.000283673 -0.000174450 11 6 -0.000457316 0.000223168 -0.000142661 12 1 -0.000053684 -0.000008100 -0.000035831 13 1 -0.000021084 -0.000011858 -0.000013807 14 1 -0.000052567 0.000011847 -0.000024235 15 16 0.000761834 -0.000473024 0.000367276 16 8 0.000084200 -0.000082705 0.000250085 17 8 0.001026907 -0.000293586 0.000033394 18 1 -0.000036826 0.000025804 -0.000005884 19 1 -0.000010849 0.000028077 -0.000015565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026907 RMS 0.000235832 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.010178800 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.64993 # 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 -2.564808 -1.153251 0.320330 2 6 0 -1.530093 -1.378497 -0.512436 3 6 0 -0.646976 -0.294143 -0.973454 4 6 0 -0.940621 1.076228 -0.477866 5 6 0 -2.088275 1.233580 0.430458 6 6 0 -2.850821 0.189918 0.809274 7 1 0 1.036240 0.189072 -2.210638 8 1 0 -3.217247 -1.957656 0.658258 9 1 0 -1.302939 -2.379223 -0.880219 10 6 0 0.384843 -0.565849 -1.794597 11 6 0 -0.193531 2.143603 -0.809119 12 1 0 -2.286988 2.244311 0.788451 13 1 0 -3.695220 0.307276 1.486133 14 1 0 -0.385739 3.140881 -0.439063 15 16 0 2.180311 -0.348742 0.404343 16 8 0 1.853831 -1.433189 1.241590 17 8 0 2.153182 1.060130 0.471306 18 1 0 0.677905 2.095948 -1.448279 19 1 0 0.603633 -1.558972 -2.158093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347171 0.000000 3 C 2.467798 1.472501 0.000000 4 C 2.871529 2.524747 1.486523 0.000000 5 C 2.436427 2.832590 2.526312 1.472047 0.000000 6 C 1.457729 2.439501 2.875651 2.468023 1.346926 7 H 4.601650 3.453583 2.144140 2.774441 4.222438 8 H 1.089467 2.133645 3.469302 3.959578 3.392707 9 H 2.129939 1.090099 2.187816 3.497614 3.922624 10 C 3.676738 2.443627 1.346384 2.487378 3.782212 11 C 4.215194 3.778837 2.485000 1.344307 2.440235 12 H 3.440894 3.923001 3.498242 2.186477 1.090515 13 H 2.184049 3.394685 3.962710 3.469351 2.134189 14 H 4.874894 4.662587 3.486146 2.138269 2.700461 15 S 4.813570 3.958280 3.145609 3.542464 4.552500 16 O 4.522329 3.811895 3.529572 4.130698 4.828022 17 O 5.213567 4.525613 3.429617 3.236172 4.245199 18 H 4.919396 4.221709 2.773680 2.145031 3.453271 19 H 4.043045 2.700657 2.137097 3.485995 4.663187 6 7 8 9 10 6 C 0.000000 7 H 4.922308 0.000000 8 H 2.183838 5.561580 0.000000 9 H 3.442501 3.719935 2.491828 0.000000 10 C 4.221475 1.080424 4.574787 2.640647 0.000000 11 C 3.673863 2.701256 5.302488 4.657446 2.940547 12 H 2.130463 4.925687 4.305677 5.012971 4.659165 13 H 1.088541 6.005565 2.458405 4.305800 5.307773 14 H 4.042667 3.724739 5.934360 5.613148 4.021333 15 S 5.076063 2.904526 5.637971 4.231547 2.847135 16 O 4.995511 3.901034 5.131392 3.919471 3.482619 17 O 5.090338 3.033006 6.163075 5.059698 3.302294 18 H 4.602326 2.084651 6.003450 4.926823 2.700182 19 H 4.878231 1.801546 4.763393 2.437374 1.079950 11 12 13 14 15 11 C 0.000000 12 H 2.635324 0.000000 13 H 4.571882 2.494390 0.000000 14 H 1.080948 2.434209 4.763230 0.000000 15 S 3.649576 5.179597 6.010200 4.412870 0.000000 16 O 4.603319 5.556593 5.820738 5.363058 1.408402 17 O 2.884523 4.606298 5.983350 3.406526 1.410723 18 H 1.081756 3.716929 5.561865 1.800484 3.415545 19 H 4.020481 5.612733 5.936616 5.101230 3.242939 16 17 18 19 16 O 0.000000 17 O 2.626706 0.000000 18 H 4.590534 2.633282 0.000000 19 H 3.624453 4.021758 3.723948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4954031 0.7110654 0.6209112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9092258527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000524 0.000295 -0.000192 Rot= 1.000000 0.000009 -0.000010 -0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120904881145E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=8.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046501 -0.000047027 0.000107964 2 6 0.000085070 0.000038029 0.000111291 3 6 -0.000147520 0.000138028 -0.000041827 4 6 -0.000322594 0.000127743 -0.000110626 5 6 -0.000410470 0.000032798 -0.000199990 6 6 -0.000209666 -0.000049727 -0.000103793 7 1 -0.000029702 0.000026071 -0.000017046 8 1 0.000024344 -0.000001272 0.000017326 9 1 0.000022477 0.000014005 0.000023475 10 6 -0.000203491 0.000261005 -0.000145395 11 6 -0.000413376 0.000202939 -0.000113072 12 1 -0.000049855 -0.000009252 -0.000034133 13 1 -0.000020591 -0.000011294 -0.000014942 14 1 -0.000047410 0.000010184 -0.000020427 15 16 0.000697390 -0.000435725 0.000313329 16 8 0.000081308 -0.000064557 0.000232564 17 8 0.000939845 -0.000281745 0.000010805 18 1 -0.000033402 0.000023706 -0.000003094 19 1 -0.000008859 0.000026091 -0.000012409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939845 RMS 0.000215639 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.011333050 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 5.91971 # 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 -2.563440 -1.155019 0.323232 2 6 0 -1.527755 -1.377581 -0.508998 3 6 0 -0.650960 -0.290001 -0.974636 4 6 0 -0.949704 1.080091 -0.480995 5 6 0 -2.100019 1.234860 0.424534 6 6 0 -2.857395 0.188575 0.806405 7 1 0 1.027389 0.198767 -2.215754 8 1 0 -3.210952 -1.961834 0.664841 9 1 0 -1.294921 -2.378452 -0.872841 10 6 0 0.379128 -0.558344 -1.798803 11 6 0 -0.205468 2.149363 -0.812191 12 1 0 -2.304877 2.245924 0.778070 13 1 0 -3.703470 0.304032 1.481519 14 1 0 -0.402317 3.146760 -0.445005 15 16 0 2.187877 -0.353869 0.407531 16 8 0 1.855577 -1.434758 1.246801 17 8 0 2.173469 1.055032 0.471312 18 1 0 0.667960 2.103296 -1.448739 19 1 0 0.600886 -1.550778 -2.162264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467852 1.472555 0.000000 4 C 2.871696 2.524892 1.486634 0.000000 5 C 2.436502 2.832634 2.526391 1.472128 0.000000 6 C 1.457776 2.439482 2.875673 2.468093 1.346906 7 H 4.601438 3.453498 2.143857 2.773990 4.222001 8 H 1.089459 2.133636 3.469361 3.959734 3.392753 9 H 2.129911 1.090109 2.187847 3.497748 3.922676 10 C 3.676650 2.443552 1.346232 2.487344 3.782192 11 C 4.215229 3.778849 2.485025 1.344217 2.440313 12 H 3.440951 3.923040 3.498333 2.186528 1.090506 13 H 2.184062 3.394660 3.962750 3.469431 2.134177 14 H 4.875032 4.662656 3.486210 2.138235 2.700676 15 S 4.819125 3.961557 3.158079 3.562322 4.572790 16 O 4.523157 3.812222 3.539488 4.144798 4.842492 17 O 5.229202 4.536261 3.446342 3.265230 4.277526 18 H 4.919191 4.221467 2.773481 2.144834 3.453266 19 H 4.043176 2.700815 2.137086 3.486039 4.663281 6 7 8 9 10 6 C 0.000000 7 H 4.921900 0.000000 8 H 2.183874 5.561435 0.000000 9 H 3.442502 3.720026 2.491829 0.000000 10 C 4.221383 1.080420 4.574713 2.640575 0.000000 11 C 3.673861 2.700880 5.302499 4.657434 2.940550 12 H 2.130437 4.925224 4.305696 5.013020 4.659192 13 H 1.088555 6.005159 2.458392 4.305792 5.307712 14 H 4.042807 3.724282 5.934469 5.613177 4.021345 15 S 5.090002 2.921261 5.639070 4.227076 2.860296 16 O 5.004124 3.917090 5.127007 3.912682 3.496242 17 O 5.115918 3.044177 6.175024 5.062142 3.313014 18 H 4.602169 2.084402 6.003205 4.926523 2.700055 19 H 4.878325 1.801575 4.763570 2.437568 1.079911 11 12 13 14 15 11 C 0.000000 12 H 2.635483 0.000000 13 H 4.571910 2.494362 0.000000 14 H 1.080914 2.434574 4.763423 0.000000 15 S 3.671783 5.203947 6.024471 4.437379 0.000000 16 O 4.618796 5.574631 5.829364 5.380576 1.408233 17 O 2.916210 4.644126 6.010235 3.442330 1.410417 18 H 1.081755 3.717093 5.561759 1.800498 3.434174 19 H 4.020441 5.612840 5.936746 5.101202 3.248842 16 17 18 19 16 O 0.000000 17 O 2.627069 0.000000 18 H 4.603716 2.655562 0.000000 19 H 3.634479 4.024796 3.723691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4927908 0.7070693 0.6173736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5837702603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000524 0.000295 -0.000178 Rot= 1.000000 0.000007 -0.000006 -0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121971920962E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.11D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.10D-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 0.000038623 -0.000038847 0.000095567 2 6 0.000082722 0.000036683 0.000109045 3 6 -0.000131629 0.000126245 -0.000029673 4 6 -0.000295847 0.000116496 -0.000094412 5 6 -0.000384154 0.000028855 -0.000188145 6 6 -0.000202557 -0.000046681 -0.000107028 7 1 -0.000027639 0.000023382 -0.000014823 8 1 0.000022074 0.000000062 0.000015239 9 1 0.000021188 0.000014959 0.000023238 10 6 -0.000180671 0.000239584 -0.000120504 11 6 -0.000371947 0.000183915 -0.000086069 12 1 -0.000046173 -0.000010391 -0.000032652 13 1 -0.000019910 -0.000010818 -0.000015917 14 1 -0.000042576 0.000008636 -0.000017048 15 16 0.000639011 -0.000399962 0.000267032 16 8 0.000078871 -0.000048514 0.000215522 17 8 0.000858011 -0.000269527 -0.000009283 18 1 -0.000030164 0.000021669 -0.000000329 19 1 -0.000007232 0.000024255 -0.000009761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858011 RMS 0.000197100 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012683884 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 6.18949 # 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 -2.562197 -1.156724 0.326021 2 6 0 -1.525275 -1.376621 -0.505328 3 6 0 -0.654842 -0.285841 -0.975547 4 6 0 -0.958788 1.083935 -0.483915 5 6 0 -2.112039 1.236120 0.418433 6 6 0 -2.864338 0.187251 0.803180 7 1 0 1.018535 0.208484 -2.220721 8 1 0 -3.204809 -1.965914 0.671221 9 1 0 -1.286551 -2.377619 -0.865010 10 6 0 0.373592 -0.550828 -1.802635 11 6 0 -0.217176 2.155062 -0.814679 12 1 0 -2.323184 2.247479 0.767370 13 1 0 -3.712324 0.300807 1.476237 14 1 0 -0.418647 3.152515 -0.450257 15 16 0 2.195462 -0.359049 0.410480 16 8 0 1.857423 -1.436121 1.252102 17 8 0 2.193702 1.049796 0.470847 18 1 0 0.658373 2.110625 -1.448423 19 1 0 0.598438 -1.542595 -2.165910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467898 1.472603 0.000000 4 C 2.871841 2.525015 1.486732 0.000000 5 C 2.436572 2.832674 2.526454 1.472203 0.000000 6 C 1.457819 2.439463 2.875684 2.468153 1.346889 7 H 4.601231 3.453419 2.143597 2.773574 4.221571 8 H 1.089450 2.133628 3.469412 3.959865 3.392797 9 H 2.129886 1.090118 2.187877 3.497859 3.922724 10 C 3.676566 2.443488 1.346094 2.487309 3.782154 11 C 4.215239 3.778836 2.485043 1.344137 2.440395 12 H 3.441004 3.923075 3.498404 2.186578 1.090498 13 H 2.184075 3.394635 3.962776 3.469503 2.134168 14 H 4.875136 4.662696 3.486260 2.138202 2.700883 15 S 4.824805 3.964599 3.170278 3.582100 4.593386 16 O 4.524239 3.812447 3.549231 4.158784 4.857212 17 O 5.244834 4.546560 3.462685 3.294075 4.310090 18 H 4.918972 4.221212 2.773300 2.144662 3.453273 19 H 4.043295 2.700969 2.137079 3.486075 4.663344 6 7 8 9 10 6 C 0.000000 7 H 4.921497 0.000000 8 H 2.183908 5.561292 0.000000 9 H 3.442503 3.720122 2.491831 0.000000 10 C 4.221282 1.080418 4.574646 2.640526 0.000000 11 C 3.673856 2.700574 5.302480 4.657391 2.940562 12 H 2.130415 4.924761 4.305716 5.013063 4.659189 13 H 1.088568 6.004752 2.458383 4.305784 5.307635 14 H 4.042932 3.723889 5.934537 5.613168 4.021358 15 S 5.104335 2.937766 5.640295 4.222075 2.872955 16 O 5.013173 3.933061 5.122919 3.905529 3.509547 17 O 5.141809 3.055056 6.186969 5.063976 3.323179 18 H 4.602019 2.084298 6.002936 4.926198 2.699981 19 H 4.878389 1.801600 4.763738 2.437784 1.079873 11 12 13 14 15 11 C 0.000000 12 H 2.635657 0.000000 13 H 4.571938 2.494341 0.000000 14 H 1.080882 2.434947 4.763605 0.000000 15 S 3.693589 5.228721 6.039304 4.461560 0.000000 16 O 4.633805 5.592973 5.838599 5.397602 1.408078 17 O 2.947291 4.682374 6.037627 3.477676 1.410139 18 H 1.081755 3.717277 5.561661 1.800512 3.452167 19 H 4.020413 5.612901 5.936837 5.101175 3.254082 16 17 18 19 16 O 0.000000 17 O 2.627400 0.000000 18 H 4.616272 2.676975 0.000000 19 H 3.644062 4.027138 3.723492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905589 0.7030996 0.6138215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2656673303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000523 0.000295 -0.000162 Rot= 1.000000 0.000005 -0.000001 -0.000104 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122947832933E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.07D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.10D-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 0.000031397 -0.000031288 0.000084524 2 6 0.000079507 0.000035281 0.000106451 3 6 -0.000117484 0.000115026 -0.000019289 4 6 -0.000270843 0.000105897 -0.000079641 5 6 -0.000359127 0.000025324 -0.000177505 6 6 -0.000195174 -0.000044052 -0.000109417 7 1 -0.000025754 0.000020818 -0.000012808 8 1 0.000019969 0.000001296 0.000013405 9 1 0.000019793 0.000015929 0.000022963 10 6 -0.000160808 0.000219357 -0.000099282 11 6 -0.000332773 0.000165945 -0.000061201 12 1 -0.000042623 -0.000011537 -0.000031381 13 1 -0.000019070 -0.000010421 -0.000016790 14 1 -0.000038020 0.000007199 -0.000014012 15 16 0.000586073 -0.000365871 0.000227155 16 8 0.000076886 -0.000034173 0.000199109 17 8 0.000781117 -0.000256972 -0.000027150 18 1 -0.000027141 0.000019694 0.000002422 19 1 -0.000005923 0.000022546 -0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781117 RMS 0.000180059 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 = 0.000000015 at pt 77 Maximum DWI gradient std dev = 0.014266849 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26978 NET REACTION COORDINATE UP TO THIS POINT = 6.45927 # 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 -2.561094 -1.158364 0.328701 2 6 0 -1.522670 -1.375620 -0.501424 3 6 0 -0.658627 -0.281675 -0.976188 4 6 0 -0.967855 1.087748 -0.486613 5 6 0 -2.124341 1.237359 0.412133 6 6 0 -2.871664 0.185948 0.799581 7 1 0 1.009672 0.218200 -2.225539 8 1 0 -3.198837 -1.969888 0.677411 9 1 0 -1.277853 -2.376723 -0.856716 10 6 0 0.368211 -0.543319 -1.806112 11 6 0 -0.228599 2.160676 -0.816520 12 1 0 -2.341917 2.248978 0.756304 13 1 0 -3.721802 0.297606 1.470256 14 1 0 -0.434666 3.158128 -0.454764 15 16 0 2.203079 -0.364269 0.413199 16 8 0 1.859386 -1.437270 1.257488 17 8 0 2.213841 1.044436 0.469880 18 1 0 0.649248 2.117888 -1.447196 19 1 0 0.596246 -1.534435 -2.169069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347083 0.000000 3 C 2.467935 1.472646 0.000000 4 C 2.871962 2.525118 1.486817 0.000000 5 C 2.436637 2.832711 2.526503 1.472273 0.000000 6 C 1.457860 2.439446 2.875684 2.468203 1.346874 7 H 4.601027 3.453345 2.143356 2.773192 4.221142 8 H 1.089443 2.133622 3.469455 3.959971 3.392837 9 H 2.129864 1.090126 2.187908 3.497948 3.922768 10 C 3.676484 2.443433 1.345967 2.487274 3.782095 11 C 4.215222 3.778796 2.485055 1.344066 2.440480 12 H 3.441055 3.923105 3.498456 2.186628 1.090489 13 H 2.184088 3.394612 3.962789 3.469565 2.134160 14 H 4.875204 4.662703 3.486299 2.138171 2.701086 15 S 4.830639 3.967439 3.182228 3.601783 4.614301 16 O 4.525603 3.812594 3.558805 4.172637 4.872201 17 O 5.260444 4.556492 3.478614 3.322642 4.342854 18 H 4.918733 4.220937 2.773136 2.144511 3.453293 19 H 4.043400 2.701123 2.137073 3.486103 4.663372 6 7 8 9 10 6 C 0.000000 7 H 4.921094 0.000000 8 H 2.183941 5.561151 0.000000 9 H 3.442505 3.720226 2.491835 0.000000 10 C 4.221167 1.080418 4.574584 2.640502 0.000000 11 C 3.673843 2.700345 5.302424 4.657311 2.940589 12 H 2.130398 4.924287 4.305736 5.013100 4.659151 13 H 1.088581 6.004337 2.458378 4.305778 5.307537 14 H 4.043042 3.723564 5.934560 5.613119 4.021376 15 S 5.119086 2.954053 5.641677 4.216580 2.885159 16 O 5.022683 3.948933 5.119160 3.898038 3.522556 17 O 5.167984 3.065611 6.198895 5.065186 3.332785 18 H 4.601871 2.084355 6.002634 4.925841 2.699967 19 H 4.878422 1.801622 4.763898 2.438025 1.079837 11 12 13 14 15 11 C 0.000000 12 H 2.635847 0.000000 13 H 4.571963 2.494325 0.000000 14 H 1.080852 2.435333 4.763775 0.000000 15 S 3.714918 5.253929 6.054723 4.485347 0.000000 16 O 4.648269 5.611645 5.848481 5.414071 1.407935 17 O 2.977638 4.721005 6.065506 3.512442 1.409886 18 H 1.081757 3.717481 5.561567 1.800525 3.469375 19 H 4.020399 5.612916 5.936885 5.101154 3.258728 16 17 18 19 16 O 0.000000 17 O 2.627705 0.000000 18 H 4.628055 2.697300 0.000000 19 H 3.653253 4.028801 3.723355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4887170 0.6991549 0.6102579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9551230322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000522 0.000294 -0.000145 Rot= 1.000000 0.000002 0.000004 -0.000103 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123839819743E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.03D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024728 -0.000024289 0.000074638 2 6 0.000075596 0.000033804 0.000103691 3 6 -0.000104878 0.000104317 -0.000010427 4 6 -0.000247456 0.000095982 -0.000066090 5 6 -0.000335322 0.000022190 -0.000168008 6 6 -0.000187737 -0.000041798 -0.000111220 7 1 -0.000024043 0.000018386 -0.000010993 8 1 0.000018006 0.000002445 0.000011789 9 1 0.000018315 0.000016920 0.000022681 10 6 -0.000143618 0.000200268 -0.000081268 11 6 -0.000295703 0.000148899 -0.000038114 12 1 -0.000039191 -0.000012705 -0.000030317 13 1 -0.000018097 -0.000010104 -0.000017610 14 1 -0.000033715 0.000005875 -0.000011264 15 16 0.000538034 -0.000333553 0.000192651 16 8 0.000075337 -0.000021265 0.000183455 17 8 0.000709015 -0.000244098 -0.000043036 18 1 -0.000024378 0.000017783 0.000005176 19 1 -0.000004893 0.000020945 -0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709015 RMS 0.000164403 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.016118455 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 6.72904 # 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 -2.560150 -1.159936 0.331271 2 6 0 -1.519956 -1.374582 -0.497279 3 6 0 -0.662318 -0.277515 -0.976556 4 6 0 -0.976885 1.091518 -0.489071 5 6 0 -2.136931 1.238576 0.405606 6 6 0 -2.879388 0.184672 0.795582 7 1 0 1.000792 0.227886 -2.230213 8 1 0 -3.193061 -1.973745 0.683417 9 1 0 -1.268848 -2.375767 -0.847941 10 6 0 0.362960 -0.535837 -1.809256 11 6 0 -0.239667 2.166178 -0.817637 12 1 0 -2.361086 2.250422 0.744821 13 1 0 -3.731933 0.294442 1.463527 14 1 0 -0.450300 3.163575 -0.458454 15 16 0 2.210739 -0.369512 0.415693 16 8 0 1.861484 -1.438191 1.262955 17 8 0 2.233838 1.038968 0.468373 18 1 0 0.640702 2.125035 -1.444906 19 1 0 0.594262 -1.526316 -2.171783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347060 0.000000 3 C 2.467963 1.472686 0.000000 4 C 2.872060 2.525202 1.486892 0.000000 5 C 2.436698 2.832746 2.526536 1.472337 0.000000 6 C 1.457899 2.439430 2.875672 2.468242 1.346862 7 H 4.600821 3.453279 2.143133 2.772840 4.220703 8 H 1.089435 2.133617 3.469491 3.960050 3.392874 9 H 2.129846 1.090133 2.187940 3.498013 3.922808 10 C 3.676401 2.443389 1.345851 2.487239 3.782011 11 C 4.215171 3.778724 2.485061 1.344002 2.440570 12 H 3.441104 3.923133 3.498488 2.186678 1.090480 13 H 2.184101 3.394590 3.962787 3.469619 2.134155 14 H 4.875231 4.662675 3.486328 2.138142 2.701286 15 S 4.836659 3.970109 3.193944 3.621347 4.635545 16 O 4.527285 3.812690 3.568215 4.186330 4.887479 17 O 5.276011 4.566035 3.494091 3.350851 4.375774 18 H 4.918464 4.220635 2.772988 2.144380 3.453324 19 H 4.043491 2.701278 2.137068 3.486126 4.663364 6 7 8 9 10 6 C 0.000000 7 H 4.920680 0.000000 8 H 2.183972 5.561009 0.000000 9 H 3.442507 3.720343 2.491842 0.000000 10 C 4.221035 1.080420 4.574526 2.640505 0.000000 11 C 3.673822 2.700201 5.302326 4.657188 2.940639 12 H 2.130384 4.923789 4.305757 5.013133 4.659075 13 H 1.088592 6.003901 2.458378 4.305774 5.307412 14 H 4.043135 3.723313 5.934531 5.613023 4.021406 15 S 5.134280 2.970130 5.643252 4.210624 2.896955 16 O 5.032693 3.964697 5.115771 3.890232 3.535293 17 O 5.194417 3.075812 6.210791 5.065759 3.341824 18 H 4.601720 2.084597 6.002291 4.925441 2.700024 19 H 4.878419 1.801640 4.764050 2.438300 1.079803 11 12 13 14 15 11 C 0.000000 12 H 2.636056 0.000000 13 H 4.571983 2.494317 0.000000 14 H 1.080823 2.435739 4.763933 0.000000 15 S 3.735682 5.279580 6.070761 4.508654 0.000000 16 O 4.662100 5.630669 5.859058 5.429903 1.407802 17 O 3.007100 4.759976 6.093855 3.546485 1.409654 18 H 1.081762 3.717709 5.561474 1.800538 3.485629 19 H 4.020405 5.612879 5.936884 5.101144 3.262855 16 17 18 19 16 O 0.000000 17 O 2.627989 0.000000 18 H 4.638900 2.716295 0.000000 19 H 3.662108 4.029803 3.723287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4872787 0.6952338 0.6066862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6524151531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000521 0.000291 -0.000128 Rot= 1.000000 0.000000 0.000009 -0.000102 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124654686916E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.99D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=8.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018523 -0.000017767 0.000065734 2 6 0.000071134 0.000032230 0.000100930 3 6 -0.000093642 0.000094103 -0.000002865 4 6 -0.000225578 0.000086807 -0.000053577 5 6 -0.000312680 0.000019470 -0.000159616 6 6 -0.000180442 -0.000039944 -0.000112647 7 1 -0.000022506 0.000016085 -0.000009372 8 1 0.000016163 0.000003507 0.000010366 9 1 0.000016770 0.000017943 0.000022418 10 6 -0.000128834 0.000182283 -0.000066048 11 6 -0.000260652 0.000132653 -0.000016552 12 1 -0.000035859 -0.000013907 -0.000029449 13 1 -0.000017000 -0.000009870 -0.000018431 14 1 -0.000029644 0.000004662 -0.000008753 15 16 0.000494421 -0.000303108 0.000162714 16 8 0.000074227 -0.000009523 0.000168604 17 8 0.000641636 -0.000230990 -0.000057153 18 1 -0.000021936 0.000015933 0.000007946 19 1 -0.000004102 0.000019434 -0.000004248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641636 RMS 0.000150053 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.018295875 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26977 NET REACTION COORDINATE UP TO THIS POINT = 6.99881 # 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 -2.559386 -1.161436 0.333727 2 6 0 -1.517151 -1.373512 -0.492882 3 6 0 -0.665920 -0.273380 -0.976647 4 6 0 -0.985851 1.095228 -0.491263 5 6 0 -2.149812 1.239770 0.398826 6 6 0 -2.887532 0.183429 0.791152 7 1 0 0.991879 0.237509 -2.234750 8 1 0 -3.187514 -1.977473 0.689245 9 1 0 -1.259560 -2.374756 -0.838660 10 6 0 0.357812 -0.528407 -1.812085 11 6 0 -0.250302 2.171535 -0.817940 12 1 0 -2.380695 2.251814 0.732867 13 1 0 -3.742751 0.291327 1.455994 14 1 0 -0.465456 3.168827 -0.461238 15 16 0 2.218452 -0.374761 0.417962 16 8 0 1.863739 -1.438868 1.268499 17 8 0 2.253640 1.033413 0.466286 18 1 0 0.632861 2.132010 -1.441387 19 1 0 0.592433 -1.518258 -2.174091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347038 0.000000 3 C 2.467982 1.472723 0.000000 4 C 2.872135 2.525264 1.486957 0.000000 5 C 2.436756 2.832780 2.526555 1.472398 0.000000 6 C 1.457937 2.439416 2.875647 2.468270 1.346851 7 H 4.600610 3.453220 2.142926 2.772516 4.220245 8 H 1.089428 2.133613 3.469519 3.960102 3.392907 9 H 2.129832 1.090140 2.187973 3.498055 3.922845 10 C 3.676313 2.443356 1.345743 2.487205 3.781898 11 C 4.215081 3.778615 2.485063 1.343944 2.440664 12 H 3.441151 3.923157 3.498499 2.186728 1.090470 13 H 2.184115 3.394569 3.962767 3.469664 2.134152 14 H 4.875212 4.662607 3.486348 2.138113 2.701486 15 S 4.842900 3.972640 3.205435 3.640757 4.657123 16 O 4.529327 3.812762 3.577459 4.199829 4.903062 17 O 5.291518 4.575168 3.509074 3.378612 4.408801 18 H 4.918156 4.220296 2.772854 2.144266 3.453367 19 H 4.043567 2.701437 2.137065 3.486144 4.663317 6 7 8 9 10 6 C 0.000000 7 H 4.920248 0.000000 8 H 2.184003 5.560865 0.000000 9 H 3.442512 3.720480 2.491853 0.000000 10 C 4.220878 1.080423 4.574470 2.640540 0.000000 11 C 3.673789 2.700153 5.302177 4.657015 2.940716 12 H 2.130375 4.923255 4.305779 5.013162 4.658952 13 H 1.088603 6.003433 2.458383 4.305772 5.307252 14 H 4.043209 3.723144 5.934443 5.612874 4.021454 15 S 5.149943 2.986007 5.645063 4.204241 2.908384 16 O 5.043242 3.980343 5.112806 3.882139 3.547782 17 O 5.221079 3.085628 6.222644 5.065676 3.350287 18 H 4.601561 2.085055 6.001892 4.924984 2.700164 19 H 4.878377 1.801653 4.764196 2.438614 1.079769 11 12 13 14 15 11 C 0.000000 12 H 2.636289 0.000000 13 H 4.571997 2.494317 0.000000 14 H 1.080795 2.436173 4.764079 0.000000 15 S 3.755772 5.305677 6.087456 4.531376 0.000000 16 O 4.675190 5.650067 5.870389 5.444997 1.407677 17 O 3.035504 4.799232 6.122657 3.579634 1.409442 18 H 1.081770 3.717964 5.561377 1.800550 3.500739 19 H 4.020438 5.612784 5.936829 5.101153 3.266537 16 17 18 19 16 O 0.000000 17 O 2.628258 0.000000 18 H 4.648624 2.733689 0.000000 19 H 3.670688 4.030165 3.723298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4862618 0.6913361 0.6031107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3579251392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000519 0.000288 -0.000108 Rot= 1.000000 -0.000003 0.000014 -0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125398998143E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.96D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=8.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012727 -0.000011677 0.000057667 2 6 0.000066209 0.000030557 0.000098288 3 6 -0.000083625 0.000084368 0.000003587 4 6 -0.000205135 0.000078493 -0.000041974 5 6 -0.000291145 0.000017172 -0.000152317 6 6 -0.000173439 -0.000038487 -0.000113855 7 1 -0.000021137 0.000013917 -0.000007927 8 1 0.000014420 0.000004484 0.000009111 9 1 0.000015176 0.000019008 0.000022201 10 6 -0.000116214 0.000165382 -0.000053246 11 6 -0.000227609 0.000117063 0.000003707 12 1 -0.000032609 -0.000015148 -0.000028775 13 1 -0.000015780 -0.000009724 -0.000019294 14 1 -0.000025799 0.000003562 -0.000006448 15 16 0.000454874 -0.000274579 0.000136628 16 8 0.000073534 0.000001204 0.000154635 17 8 0.000578947 -0.000217723 -0.000069696 18 1 -0.000019879 0.000014132 0.000010761 19 1 -0.000003515 0.000017997 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578947 RMS 0.000136958 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 = 0.000000013 at pt 95 Maximum DWI gradient std dev = 0.020864476 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26976 NET REACTION COORDINATE UP TO THIS POINT = 7.26857 # 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 -2.558832 -1.162859 0.336064 2 6 0 -1.514276 -1.372418 -0.488223 3 6 0 -0.669435 -0.269291 -0.976452 4 6 0 -0.994718 1.098858 -0.493162 5 6 0 -2.162983 1.240939 0.391763 6 6 0 -2.896119 0.182227 0.786253 7 1 0 0.982920 0.247026 -2.239163 8 1 0 -3.182236 -1.981056 0.694892 9 1 0 -1.250016 -2.373696 -0.828847 10 6 0 0.352739 -0.521059 -1.814620 11 6 0 -0.260412 2.176707 -0.817326 12 1 0 -2.400739 2.253155 0.720387 13 1 0 -3.754297 0.288280 1.447585 14 1 0 -0.480025 3.173849 -0.463010 15 16 0 2.226225 -0.379995 0.420004 16 8 0 1.866174 -1.439278 1.274116 17 8 0 2.273187 1.027796 0.463576 18 1 0 0.625863 2.138747 -1.436459 19 1 0 0.590702 -1.510292 -2.176036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347019 0.000000 3 C 2.467991 1.472757 0.000000 4 C 2.872183 2.525306 1.487013 0.000000 5 C 2.436810 2.832813 2.526557 1.472455 0.000000 6 C 1.457974 2.439405 2.875607 2.468287 1.346841 7 H 4.600389 3.453169 2.142732 2.772217 4.219756 8 H 1.089420 2.133610 3.469538 3.960124 3.392936 9 H 2.129822 1.090145 2.188008 3.498070 3.922879 10 C 3.676220 2.443335 1.345642 2.487171 3.781748 11 C 4.214943 3.778461 2.485061 1.343891 2.440765 12 H 3.441199 3.923179 3.498487 2.186779 1.090460 13 H 2.184129 3.394549 3.962728 3.469700 2.134150 14 H 4.875140 4.662494 3.486360 2.138084 2.701689 15 S 4.849401 3.975063 3.216705 3.659965 4.679034 16 O 4.531780 3.812841 3.586536 4.213088 4.918965 17 O 5.306942 4.583866 3.523512 3.405818 4.441868 18 H 4.917797 4.219909 2.772734 2.144169 3.453422 19 H 4.043627 2.701602 2.137062 3.486156 4.663223 6 7 8 9 10 6 C 0.000000 7 H 4.919785 0.000000 8 H 2.184034 5.560715 0.000000 9 H 3.442519 3.720642 2.491870 0.000000 10 C 4.220690 1.080426 4.574416 2.640612 0.000000 11 C 3.673740 2.700215 5.301967 4.656781 2.940831 12 H 2.130371 4.922666 4.305802 5.013186 4.658773 13 H 1.088613 6.002919 2.458392 4.305773 5.307047 14 H 4.043262 3.723065 5.934284 5.612662 4.021528 15 S 5.166104 3.001687 5.647159 4.197466 2.919485 16 O 5.054377 3.995859 5.110330 3.873788 3.560043 17 O 5.247936 3.095026 6.234448 5.064925 3.358162 18 H 4.601389 2.085769 6.001421 4.924455 2.700402 19 H 4.878288 1.801663 4.764337 2.438980 1.079736 11 12 13 14 15 11 C 0.000000 12 H 2.636552 0.000000 13 H 4.572003 2.494327 0.000000 14 H 1.080769 2.436647 4.764214 0.000000 15 S 3.775058 5.332214 6.104846 4.553384 0.000000 16 O 4.687413 5.669853 5.882537 5.459230 1.407560 17 O 3.062650 4.838703 6.151887 3.611686 1.409248 18 H 1.081781 3.718252 5.561272 1.800563 3.514495 19 H 4.020504 5.612622 5.936708 5.101185 3.269851 16 17 18 19 16 O 0.000000 17 O 2.628515 0.000000 18 H 4.657022 2.749185 0.000000 19 H 3.679052 4.029913 3.723399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4856881 0.6874623 0.5995370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0721695741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000516 0.000282 -0.000088 Rot= 1.000000 -0.000007 0.000020 -0.000099 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126079190898E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.93D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.11D-09 Max=8.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007277 -0.000005971 0.000050290 2 6 0.000060912 0.000028781 0.000095886 3 6 -0.000074698 0.000075125 0.000009087 4 6 -0.000186041 0.000071178 -0.000031188 5 6 -0.000270653 0.000015317 -0.000146105 6 6 -0.000166856 -0.000037441 -0.000114977 7 1 -0.000019926 0.000011886 -0.000006646 8 1 0.000012764 0.000005368 0.000008013 9 1 0.000013536 0.000020119 0.000022046 10 6 -0.000105542 0.000149555 -0.000042526 11 6 -0.000196604 0.000101962 0.000022832 12 1 -0.000029431 -0.000016427 -0.000028291 13 1 -0.000014426 -0.000009668 -0.000020235 14 1 -0.000022179 0.000002573 -0.000004311 15 16 0.000419083 -0.000248032 0.000113847 16 8 0.000073248 0.000011064 0.000141578 17 8 0.000520923 -0.000204379 -0.000080849 18 1 -0.000018284 0.000012369 0.000013659 19 1 -0.000003102 0.000016619 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520923 RMS 0.000125085 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.023901611 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26975 NET REACTION COORDINATE UP TO THIS POINT = 7.53833 # 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 -2.558520 -1.164197 0.338270 2 6 0 -1.511355 -1.371309 -0.483291 3 6 0 -0.672864 -0.265273 -0.975962 4 6 0 -1.003446 1.102385 -0.494734 5 6 0 -2.176435 1.242081 0.384393 6 6 0 -2.905168 0.181075 0.780845 7 1 0 0.973901 0.256391 -2.243460 8 1 0 -3.177278 -1.984476 0.700351 9 1 0 -1.240249 -2.372598 -0.818472 10 6 0 0.347712 -0.513832 -1.816878 11 6 0 -0.269892 2.181647 -0.815679 12 1 0 -2.421201 2.254445 0.707329 13 1 0 -3.766609 0.285324 1.438225 14 1 0 -0.493880 3.178598 -0.463649 15 16 0 2.234061 -0.385188 0.421810 16 8 0 1.868815 -1.439397 1.279802 17 8 0 2.292406 1.022149 0.460198 18 1 0 0.619856 2.145174 -1.429930 19 1 0 0.589011 -1.502455 -2.177657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347002 0.000000 3 C 2.467989 1.472788 0.000000 4 C 2.872203 2.525325 1.487063 0.000000 5 C 2.436861 2.832846 2.526541 1.472509 0.000000 6 C 1.458011 2.439396 2.875549 2.468292 1.346833 7 H 4.600153 3.453129 2.142550 2.771940 4.219220 8 H 1.089413 2.133608 3.469549 3.960112 3.392961 9 H 2.129818 1.090148 2.188046 3.498055 3.922911 10 C 3.676116 2.443328 1.345547 2.487137 3.781553 11 C 4.214748 3.778255 2.485055 1.343843 2.440874 12 H 3.441247 3.923199 3.498448 2.186831 1.090449 13 H 2.184145 3.394530 3.962665 3.469725 2.134151 14 H 4.875006 4.662327 3.486366 2.138056 2.701900 15 S 4.856199 3.977409 3.227748 3.678910 4.701264 16 O 4.534701 3.812962 3.595437 4.226052 4.935193 17 O 5.322261 4.592103 3.537349 3.432342 4.474891 18 H 4.917372 4.219459 2.772629 2.144087 3.453490 19 H 4.043669 2.701779 2.137058 3.486164 4.663075 6 7 8 9 10 6 C 0.000000 7 H 4.919276 0.000000 8 H 2.184064 5.560557 0.000000 9 H 3.442531 3.720837 2.491896 0.000000 10 C 4.220461 1.080430 4.574362 2.640728 0.000000 11 C 3.673671 2.700407 5.301681 4.656474 2.940994 12 H 2.130373 4.922002 4.305828 5.013207 4.658526 13 H 1.088621 6.002340 2.458406 4.305778 5.306787 14 H 4.043293 3.723091 5.934042 5.612374 4.021635 15 S 5.182783 3.017166 5.649593 4.190337 2.930287 16 O 5.066143 4.011227 5.108417 3.865216 3.572093 17 O 5.274940 3.103967 6.246192 5.063492 3.365434 18 H 4.601196 2.086788 6.000861 4.923833 2.700760 19 H 4.878145 1.801668 4.764473 2.439410 1.079704 11 12 13 14 15 11 C 0.000000 12 H 2.636852 0.000000 13 H 4.571997 2.494348 0.000000 14 H 1.080743 2.437174 4.764338 0.000000 15 S 3.793390 5.359165 6.122968 4.574524 0.000000 16 O 4.698624 5.690029 5.895572 5.472461 1.407449 17 O 3.088312 4.878290 6.181513 3.642410 1.409069 18 H 1.081798 3.718582 5.561154 1.800575 3.526660 19 H 4.020610 5.612381 5.936512 5.101248 3.272874 16 17 18 19 16 O 0.000000 17 O 2.628762 0.000000 18 H 4.663872 2.762462 0.000000 19 H 3.687262 4.029077 3.723606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4855823 0.6836151 0.5959728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7958288757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000512 0.000275 -0.000066 Rot= 1.000000 -0.000011 0.000025 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126701651955E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.90D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.09D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002167 -0.000000638 0.000043498 2 6 0.000055281 0.000026917 0.000093808 3 6 -0.000066750 0.000066395 0.000013772 4 6 -0.000168202 0.000065056 -0.000021146 5 6 -0.000251142 0.000013919 -0.000140987 6 6 -0.000160794 -0.000036784 -0.000116104 7 1 -0.000018864 0.000009998 -0.000005507 8 1 0.000011176 0.000006152 0.000007050 9 1 0.000011858 0.000021273 0.000021963 10 6 -0.000096611 0.000134795 -0.000033596 11 6 -0.000167721 0.000087155 0.000040983 12 1 -0.000026309 -0.000017730 -0.000027993 13 1 -0.000012926 -0.000009705 -0.000021296 14 1 -0.000018783 0.000001692 -0.000002321 15 16 0.000386829 -0.000223503 0.000093908 16 8 0.000073349 0.000020158 0.000129472 17 8 0.000467506 -0.000191051 -0.000090802 18 1 -0.000017232 0.000010616 0.000016679 19 1 -0.000002832 0.000015286 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467506 RMS 0.000114418 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 = 0.000000016 at pt 8 Maximum DWI gradient std dev = 0.027499342 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26974 NET REACTION COORDINATE UP TO THIS POINT = 7.80807 # 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 -2.558488 -1.165444 0.340332 2 6 0 -1.508415 -1.370198 -0.478078 3 6 0 -0.676205 -0.261359 -0.975167 4 6 0 -1.011985 1.105782 -0.495940 5 6 0 -2.190148 1.243194 0.376693 6 6 0 -2.914699 0.179987 0.774886 7 1 0 0.964812 0.265543 -2.247653 8 1 0 -3.172702 -1.987708 0.705607 9 1 0 -1.230303 -2.371474 -0.807512 10 6 0 0.342707 -0.506772 -1.818877 11 6 0 -0.278628 2.186304 -0.812880 12 1 0 -2.442045 2.255686 0.693647 13 1 0 -3.779723 0.282484 1.427835 14 1 0 -0.506876 3.183026 -0.463022 15 16 0 2.241960 -0.390310 0.423372 16 8 0 1.871686 -1.439198 1.285545 17 8 0 2.311209 1.016512 0.456110 18 1 0 0.614991 2.151206 -1.421605 19 1 0 0.587295 -1.494792 -2.178996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346987 0.000000 3 C 2.467974 1.472819 0.000000 4 C 2.872192 2.525319 1.487105 0.000000 5 C 2.436910 2.832880 2.526504 1.472561 0.000000 6 C 1.458049 2.439391 2.875470 2.468282 1.346826 7 H 4.599896 3.453100 2.142378 2.771683 4.218621 8 H 1.089405 2.133608 3.469550 3.960062 3.392981 9 H 2.129820 1.090150 2.188086 3.498007 3.922941 10 C 3.675998 2.443337 1.345457 2.487103 3.781303 11 C 4.214483 3.777985 2.485047 1.343797 2.440993 12 H 3.441296 3.923218 3.498378 2.186885 1.090437 13 H 2.184163 3.394510 3.962575 3.469741 2.134154 14 H 4.874801 4.662098 3.486367 2.138028 2.702124 15 S 4.863335 3.979711 3.238553 3.697510 4.723779 16 O 4.538150 3.813162 3.604147 4.238652 4.951740 17 O 5.337442 4.599850 3.550514 3.458033 4.507761 18 H 4.916865 4.218931 2.772537 2.144019 3.453573 19 H 4.043691 2.701971 2.137053 3.486167 4.662864 6 7 8 9 10 6 C 0.000000 7 H 4.918706 0.000000 8 H 2.184094 5.560388 0.000000 9 H 3.442547 3.721075 2.491931 0.000000 10 C 4.220182 1.080433 4.574307 2.640896 0.000000 11 C 3.673578 2.700748 5.301305 4.656077 2.941214 12 H 2.130382 4.921239 4.305856 5.013223 4.658196 13 H 1.088629 6.001676 2.458425 4.305788 5.306457 14 H 4.043300 3.723236 5.933701 5.611996 4.021783 15 S 5.199993 3.032428 5.652424 4.182905 2.940817 16 O 5.078583 4.026419 5.107156 3.856470 3.583941 17 O 5.302028 3.112406 6.257865 5.061373 3.372085 18 H 4.600977 2.088171 6.000188 4.923094 2.701261 19 H 4.877937 1.801669 4.764607 2.439919 1.079673 11 12 13 14 15 11 C 0.000000 12 H 2.637197 0.000000 13 H 4.571979 2.494382 0.000000 14 H 1.080719 2.437770 4.764453 0.000000 15 S 3.810593 5.386487 6.141845 4.594618 0.000000 16 O 4.708663 5.710585 5.909556 5.484523 1.407343 17 O 3.112235 4.917866 6.211481 3.671538 1.408905 18 H 1.081819 3.718962 5.561020 1.800588 3.536986 19 H 4.020766 5.612046 5.936226 5.101348 3.275685 16 17 18 19 16 O 0.000000 17 O 2.629003 0.000000 18 H 4.668934 2.773175 0.000000 19 H 3.695375 4.027692 3.723937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4859714 0.6797992 0.5924282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5297751025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000507 0.000265 -0.000041 Rot= 1.000000 -0.000015 0.000032 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127272760177E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.88D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.07D-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 -0.000002621 0.000004342 0.000037174 2 6 0.000049342 0.000024970 0.000092134 3 6 -0.000059672 0.000058213 0.000017750 4 6 -0.000151513 0.000060338 -0.000011808 5 6 -0.000232537 0.000013015 -0.000136982 6 6 -0.000155326 -0.000036504 -0.000117308 7 1 -0.000017937 0.000008262 -0.000004500 8 1 0.000009645 0.000006816 0.000006210 9 1 0.000010150 0.000022448 0.000021953 10 6 -0.000089224 0.000121098 -0.000026159 11 6 -0.000141055 0.000072406 0.000058307 12 1 -0.000023238 -0.000019038 -0.000027869 13 1 -0.000011256 -0.000009828 -0.000022499 14 1 -0.000015624 0.000000910 -0.000000452 15 16 0.000357919 -0.000201030 0.000076455 16 8 0.000073826 0.000028599 0.000118323 17 8 0.000418606 -0.000177852 -0.000099750 18 1 -0.000016805 0.000008849 0.000019864 19 1 -0.000002681 0.000013985 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418606 RMS 0.000104945 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.031754285 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26972 NET REACTION COORDINATE UP TO THIS POINT = 8.07779 # 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 -2.558776 -1.166588 0.342231 2 6 0 -1.505491 -1.369098 -0.472581 3 6 0 -0.679456 -0.257583 -0.974059 4 6 0 -1.020278 1.109017 -0.496740 5 6 0 -2.204085 1.244274 0.368645 6 6 0 -2.924717 0.178976 0.768339 7 1 0 0.955651 0.274416 -2.251746 8 1 0 -3.168579 -1.990724 0.710639 9 1 0 -1.220237 -2.370341 -0.795952 10 6 0 0.337698 -0.499932 -1.820631 11 6 0 -0.286499 2.190615 -0.808807 12 1 0 -2.463207 2.256878 0.679308 13 1 0 -3.793657 0.279791 1.416341 14 1 0 -0.518856 3.187078 -0.460994 15 16 0 2.249911 -0.395325 0.424678 16 8 0 1.874810 -1.438653 1.291334 17 8 0 2.329496 1.010929 0.451272 18 1 0 0.611420 2.156749 -1.411293 19 1 0 0.585494 -1.487359 -2.180092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346974 0.000000 3 C 2.467945 1.472848 0.000000 4 C 2.872147 2.525286 1.487141 0.000000 5 C 2.436957 2.832915 2.526444 1.472611 0.000000 6 C 1.458089 2.439389 2.875365 2.468256 1.346820 7 H 4.599609 3.453084 2.142215 2.771444 4.217938 8 H 1.089396 2.133609 3.469541 3.959969 3.392996 9 H 2.129829 1.090150 2.188130 3.497920 3.922969 10 C 3.675862 2.443366 1.345370 2.487067 3.780985 11 C 4.214137 3.777639 2.485035 1.343754 2.441126 12 H 3.441348 3.923235 3.498272 2.186943 1.090424 13 H 2.184183 3.394491 3.962452 3.469744 2.134159 14 H 4.874510 4.661795 3.486362 2.137999 2.702367 15 S 4.870843 3.982004 3.249097 3.715669 4.746526 16 O 4.542191 3.813485 3.612645 4.250808 4.968584 17 O 5.352445 4.607077 3.562931 3.482719 4.540333 18 H 4.916254 4.218305 2.772460 2.143966 3.453673 19 H 4.043692 2.702184 2.137045 3.486165 4.662577 6 7 8 9 10 6 C 0.000000 7 H 4.918056 0.000000 8 H 2.184124 5.560202 0.000000 9 H 3.442568 3.721366 2.491979 0.000000 10 C 4.219838 1.080435 4.574250 2.641128 0.000000 11 C 3.673456 2.701264 5.300821 4.655573 2.941506 12 H 2.130398 4.920348 4.305887 5.013236 4.657764 13 H 1.088636 6.000902 2.458451 4.305803 5.306039 14 H 4.043279 3.723515 5.933245 5.611510 4.021982 15 S 5.217729 3.047443 5.655714 4.175231 2.951087 16 O 5.091729 4.041395 5.106639 3.847612 3.595585 17 O 5.329111 3.120289 6.269451 5.058572 3.378091 18 H 4.600722 2.089985 5.999376 4.922211 2.701932 19 H 4.877652 1.801666 4.764741 2.440525 1.079641 11 12 13 14 15 11 C 0.000000 12 H 2.637601 0.000000 13 H 4.571947 2.494432 0.000000 14 H 1.080695 2.438455 4.764560 0.000000 15 S 3.826480 5.414102 6.161485 4.613469 0.000000 16 O 4.717355 5.731484 5.924542 5.495241 1.407240 17 O 3.134148 4.957256 6.241708 3.698778 1.408755 18 H 1.081847 3.719404 5.560862 1.800602 3.545212 19 H 4.020981 5.611600 5.935833 5.101494 3.278361 16 17 18 19 16 O 0.000000 17 O 2.629238 0.000000 18 H 4.671965 2.780977 0.000000 19 H 3.703445 4.025799 3.724412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4868820 0.6760227 0.5889162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.2750779848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000501 0.000253 -0.000016 Rot= 1.000000 -0.000019 0.000038 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127798897329E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-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 -0.000007094 0.000008939 0.000031218 2 6 0.000043126 0.000022969 0.000090894 3 6 -0.000053383 0.000050630 0.000021133 4 6 -0.000135820 0.000057222 -0.000003145 5 6 -0.000214777 0.000012591 -0.000134080 6 6 -0.000150499 -0.000036512 -0.000118638 7 1 -0.000017125 0.000006689 -0.000003605 8 1 0.000008167 0.000007347 0.000005482 9 1 0.000008425 0.000023609 0.000022011 10 6 -0.000083189 0.000108458 -0.000019974 11 6 -0.000116749 0.000057474 0.000074931 12 1 -0.000020220 -0.000020302 -0.000027903 13 1 -0.000009405 -0.000010025 -0.000023859 14 1 -0.000012711 0.000000214 0.000001321 15 16 0.000332235 -0.000180605 0.000061134 16 8 0.000074644 0.000036406 0.000108198 17 8 0.000374070 -0.000164850 -0.000107900 18 1 -0.000017067 0.000007032 0.000023240 19 1 -0.000002629 0.000012713 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374070 RMS 0.000096661 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 = 0.000000016 at pt 7 Maximum DWI gradient std dev = 0.036748749 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26971 NET REACTION COORDINATE UP TO THIS POINT = 8.34750 # 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 -2.559423 -1.167620 0.343947 2 6 0 -1.502623 -1.368026 -0.466806 3 6 0 -0.682612 -0.253986 -0.972630 4 6 0 -1.028260 1.112057 -0.497096 5 6 0 -2.218191 1.245319 0.360246 6 6 0 -2.935215 0.178058 0.761172 7 1 0 0.946425 0.282934 -2.255738 8 1 0 -3.164983 -1.993496 0.715416 9 1 0 -1.210123 -2.369216 -0.783797 10 6 0 0.332670 -0.493374 -1.822153 11 6 0 -0.293382 2.194518 -0.803350 12 1 0 -2.484594 2.258024 0.664299 13 1 0 -3.808411 0.277280 1.403687 14 1 0 -0.529659 3.190696 -0.457438 15 16 0 2.257901 -0.400195 0.425718 16 8 0 1.878208 -1.437734 1.297149 17 8 0 2.347145 1.005453 0.445653 18 1 0 0.609280 2.161703 -1.398828 19 1 0 0.583546 -1.480218 -2.180984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346962 0.000000 3 C 2.467898 1.472876 0.000000 4 C 2.872061 2.525223 1.487171 0.000000 5 C 2.437002 2.832954 2.526356 1.472660 0.000000 6 C 1.458131 2.439390 2.875231 2.468211 1.346815 7 H 4.599286 3.453083 2.142057 2.771218 4.217149 8 H 1.089387 2.133612 3.469519 3.959827 3.393005 9 H 2.129847 1.090147 2.188178 3.497790 3.922996 10 C 3.675703 2.443417 1.345286 2.487030 3.780583 11 C 4.213692 3.777202 2.485021 1.343711 2.441275 12 H 3.441404 3.923252 3.498123 2.187003 1.090408 13 H 2.184206 3.394470 3.962290 3.469735 2.134167 14 H 4.874123 4.661405 3.486352 2.137970 2.702635 15 S 4.878754 3.984325 3.259351 3.733276 4.769424 16 O 4.546881 3.813976 3.620905 4.262430 4.985684 17 O 5.367214 4.613751 3.574512 3.506209 4.572430 18 H 4.915519 4.217557 2.772396 2.143925 3.453794 19 H 4.043667 2.702424 2.137035 3.486157 4.662202 6 7 8 9 10 6 C 0.000000 7 H 4.917303 0.000000 8 H 2.184155 5.559997 0.000000 9 H 3.442597 3.721721 2.492044 0.000000 10 C 4.219415 1.080437 4.574189 2.641435 0.000000 11 C 3.673299 2.701982 5.300208 4.654940 2.941881 12 H 2.130423 4.919297 4.305922 5.013243 4.657210 13 H 1.088641 5.999990 2.458482 4.305824 5.305516 14 H 4.043229 3.723948 5.932652 5.610896 4.022242 15 S 5.235968 3.062163 5.659524 4.167393 2.961102 16 O 5.105595 4.056097 5.106962 3.838722 3.607014 17 O 5.356067 3.127548 6.280925 5.055105 3.383420 18 H 4.600423 2.092303 5.998397 4.921149 2.702804 19 H 4.877278 1.801659 4.764878 2.441249 1.079611 11 12 13 14 15 11 C 0.000000 12 H 2.638074 0.000000 13 H 4.571897 2.494500 0.000000 14 H 1.080672 2.439250 4.764660 0.000000 15 S 3.840858 5.441903 6.181871 4.630869 0.000000 16 O 4.724527 5.752666 5.940560 5.504431 1.407142 17 O 3.153770 4.996242 6.272075 3.723823 1.408618 18 H 1.081882 3.719923 5.560677 1.800618 3.551090 19 H 4.021264 5.611022 5.935313 5.101693 3.280977 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 4.672731 2.785534 0.000000 19 H 3.711518 4.023439 3.725052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4883373 0.6722965 0.5854531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0329859898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000492 0.000238 0.000012 Rot= 1.000000 -0.000024 0.000045 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128286423457E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.83D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-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 -0.000011248 0.000013117 0.000025533 2 6 0.000036649 0.000020932 0.000090109 3 6 -0.000047797 0.000043699 0.000024011 4 6 -0.000120991 0.000055902 0.000004830 5 6 -0.000197819 0.000012632 -0.000132255 6 6 -0.000146323 -0.000036694 -0.000120102 7 1 -0.000016406 0.000005295 -0.000002812 8 1 0.000006737 0.000007722 0.000004847 9 1 0.000006697 0.000024695 0.000022115 10 6 -0.000078313 0.000096855 -0.000014799 11 6 -0.000094918 0.000042127 0.000090992 12 1 -0.000017272 -0.000021466 -0.000028063 13 1 -0.000007375 -0.000010272 -0.000025375 14 1 -0.000010057 -0.000000420 0.000003016 15 16 0.000309645 -0.000162196 0.000047693 16 8 0.000075796 0.000043674 0.000099088 17 8 0.000333695 -0.000152196 -0.000115457 18 1 -0.000018051 0.000005133 0.000026821 19 1 -0.000002648 0.000011461 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333695 RMS 0.000089560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 7 Maximum DWI gradient std dev = 0.042531829 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26969 NET REACTION COORDINATE UP TO THIS POINT = 8.61719 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560466 -1.168528 0.345454 2 6 0 -1.499856 -1.366998 -0.460771 3 6 0 -0.685664 -0.250609 -0.970879 4 6 0 -1.035863 1.114868 -0.496971 5 6 0 -2.232390 1.246327 0.351503 6 6 0 -2.946167 0.177249 0.753371 7 1 0 0.937158 0.291019 -2.259616 8 1 0 -3.161994 -1.995990 0.719905 9 1 0 -1.200054 -2.368116 -0.771075 10 6 0 0.327614 -0.487160 -1.823453 11 6 0 -0.299168 2.197947 -0.796420 12 1 0 -2.506080 2.259125 0.648631 13 1 0 -3.823950 0.274985 1.389840 14 1 0 -0.539131 3.193821 -0.452245 15 16 0 2.265907 -0.404875 0.426483 16 8 0 1.881893 -1.436420 1.302968 17 8 0 2.364025 1.000140 0.439236 18 1 0 0.608681 2.165964 -1.384085 19 1 0 0.581400 -1.473437 -2.181707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467831 1.472903 0.000000 4 C 2.871932 2.525126 1.487197 0.000000 5 C 2.437046 2.832996 2.526237 1.472708 0.000000 6 C 1.458176 2.439396 2.875060 2.468146 1.346812 7 H 4.598917 3.453101 2.141905 2.771003 4.216230 8 H 1.089377 2.133618 3.469483 3.959628 3.393008 9 H 2.129875 1.090141 2.188231 3.497609 3.923021 10 C 3.675516 2.443494 1.345203 2.486989 3.780083 11 C 4.213134 3.776658 2.485003 1.343670 2.441445 12 H 3.441465 3.923268 3.497927 2.187068 1.090390 13 H 2.184231 3.394448 3.962081 3.469711 2.134177 14 H 4.873623 4.660915 3.486337 2.137940 2.702937 15 S 4.887086 3.986712 3.269279 3.750209 4.792365 16 O 4.552269 3.814685 3.628895 4.273424 5.002973 17 O 5.381684 4.619841 3.585163 3.528297 4.603839 18 H 4.914635 4.216665 2.772344 2.143898 3.453937 19 H 4.043616 2.702698 2.137022 3.486143 4.661725 6 7 8 9 10 6 C 0.000000 7 H 4.916426 0.000000 8 H 2.184186 5.559766 0.000000 9 H 3.442634 3.722154 2.492129 0.000000 10 C 4.218898 1.080438 4.574122 2.641829 0.000000 11 C 3.673101 2.702928 5.299445 4.654156 2.942355 12 H 2.130459 4.918051 4.305962 5.013245 4.656511 13 H 1.088646 5.998912 2.458521 4.305852 5.304865 14 H 4.043146 3.724551 5.931903 5.610134 4.022571 15 S 5.254658 3.076519 5.663907 4.159489 2.970852 16 O 5.120170 4.070452 5.108216 3.829897 3.618202 17 O 5.382747 3.134103 6.292253 5.051006 3.388036 18 H 4.600070 2.095202 5.997218 4.919877 2.703907 19 H 4.876799 1.801648 4.765019 2.442112 1.079581 11 12 13 14 15 11 C 0.000000 12 H 2.638631 0.000000 13 H 4.571827 2.494591 0.000000 14 H 1.080649 2.440178 4.764758 0.000000 15 S 3.853542 5.469745 6.202953 4.646613 0.000000 16 O 4.730019 5.774039 5.957608 5.511920 1.407046 17 O 3.170833 5.034562 6.302423 3.746370 1.408494 18 H 1.081926 3.720530 5.560457 1.800635 3.554401 19 H 4.021626 5.610290 5.934647 5.101952 3.283602 16 17 18 19 16 O 0.000000 17 O 2.629698 0.000000 18 H 4.671027 2.786552 0.000000 19 H 3.719625 4.020655 3.725880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903541 0.6686351 0.5820580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8048648882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000482 0.000220 0.000041 Rot= 1.000000 -0.000030 0.000051 -0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741613595E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.47D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.04D-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 -0.000015103 0.000016816 0.000020047 2 6 0.000029962 0.000018886 0.000089764 3 6 -0.000042833 0.000037468 0.000026487 4 6 -0.000106831 0.000056450 0.000012149 5 6 -0.000181643 0.000013094 -0.000131399 6 6 -0.000142819 -0.000036886 -0.000121752 7 1 -0.000015745 0.000004093 -0.000002111 8 1 0.000005350 0.000007926 0.000004284 9 1 0.000004998 0.000025625 0.000022237 10 6 -0.000074399 0.000086257 -0.000010413 11 6 -0.000075682 0.000026200 0.000106565 12 1 -0.000014419 -0.000022457 -0.000028301 13 1 -0.000005189 -0.000010527 -0.000027019 14 1 -0.000007672 -0.000001023 0.000004659 15 16 0.000290056 -0.000145719 0.000035859 16 8 0.000077242 0.000050413 0.000091052 17 8 0.000297211 -0.000139987 -0.000122639 18 1 -0.000019750 0.000003135 0.000030560 19 1 -0.000002734 0.000010236 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297211 RMS 0.000083631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 21 Maximum DWI gradient std dev = 0.049064311 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26967 NET REACTION COORDINATE UP TO THIS POINT = 8.88686 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561937 -1.169301 0.346727 2 6 0 -1.497239 -1.366030 -0.454508 3 6 0 -0.688604 -0.247492 -0.968811 4 6 0 -1.043017 1.117418 -0.496341 5 6 0 -2.246586 1.247296 0.342444 6 6 0 -2.957523 0.176566 0.744938 7 1 0 0.927890 0.298594 -2.263357 8 1 0 -3.159686 -1.998176 0.724061 9 1 0 -1.190135 -2.367060 -0.757841 10 6 0 0.322532 -0.481354 -1.824533 11 6 0 -0.303770 2.200840 -0.787964 12 1 0 -2.527507 2.260185 0.632350 13 1 0 -3.840208 0.272940 1.374807 14 1 0 -0.547145 3.196399 -0.445348 15 16 0 2.273900 -0.409326 0.426968 16 8 0 1.885870 -1.434696 1.308765 17 8 0 2.379998 0.995047 0.432019 18 1 0 0.609689 2.169437 -1.367001 19 1 0 0.579017 -1.467081 -2.182289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346944 0.000000 3 C 2.467741 1.472931 0.000000 4 C 2.871753 2.524992 1.487218 0.000000 5 C 2.437090 2.833042 2.526082 1.472755 0.000000 6 C 1.458225 2.439406 2.874849 2.468058 1.346809 7 H 4.598494 3.453138 2.141755 2.770793 4.215155 8 H 1.089366 2.133627 3.469432 3.959368 3.393004 9 H 2.129914 1.090131 2.188289 3.497372 3.923045 10 C 3.675296 2.443602 1.345120 2.486944 3.779469 11 C 4.212445 3.775993 2.484982 1.343627 2.441640 12 H 3.441532 3.923282 3.497674 2.187137 1.090369 13 H 2.184258 3.394424 3.961818 3.469670 2.134191 14 H 4.872998 4.660314 3.486318 2.137908 2.703279 15 S 4.895847 3.989208 3.278844 3.766349 4.815219 16 O 4.558392 3.815662 3.636581 4.283699 5.020364 17 O 5.395776 4.625320 3.594794 3.548783 4.634322 18 H 4.913577 4.215604 2.772303 2.143881 3.454106 19 H 4.043536 2.703013 2.137004 3.486122 4.661132 6 7 8 9 10 6 C 0.000000 7 H 4.915401 0.000000 8 H 2.184218 5.559506 0.000000 9 H 3.442679 3.722677 2.492236 0.000000 10 C 4.218270 1.080437 4.574049 2.642325 0.000000 11 C 3.672857 2.704128 5.298511 4.653199 2.942940 12 H 2.130506 4.916577 4.306007 5.013241 4.655645 13 H 1.088648 5.997637 2.458566 4.305887 5.304068 14 H 4.043030 3.725340 5.930978 5.609203 4.022979 15 S 5.273724 3.090428 5.668913 4.151631 2.980316 16 O 5.135419 4.084370 5.110482 3.821253 3.629110 17 O 5.408970 3.139859 6.303394 5.046323 3.391895 18 H 4.599654 2.098752 5.995809 4.918358 2.705270 19 H 4.876202 1.801636 4.765169 2.443136 1.079551 11 12 13 14 15 11 C 0.000000 12 H 2.639285 0.000000 13 H 4.571736 2.494708 0.000000 14 H 1.080627 2.441263 4.764854 0.000000 15 S 3.864377 5.497452 6.224644 4.660524 0.000000 16 O 4.733700 5.795480 5.975647 5.517565 1.406953 17 O 3.185107 5.071915 6.332555 3.766151 1.408383 18 H 1.081978 3.721241 5.560197 1.800656 3.554988 19 H 4.022076 5.609384 5.933814 5.102279 3.286290 16 17 18 19 16 O 0.000000 17 O 2.629923 0.000000 18 H 4.666705 2.783821 0.000000 19 H 3.727784 4.017488 3.726915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4929391 0.6650547 0.5787516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.5920786220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000468 0.000199 0.000070 Rot= 1.000000 -0.000035 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129170551161E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.54D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.79D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.03D-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 -0.000018691 0.000019966 0.000014674 2 6 0.000023105 0.000016861 0.000089780 3 6 -0.000038434 0.000031988 0.000028662 4 6 -0.000093221 0.000058774 0.000018818 5 6 -0.000166290 0.000013884 -0.000131357 6 6 -0.000139938 -0.000036887 -0.000123557 7 1 -0.000015109 0.000003099 -0.000001494 8 1 0.000004017 0.000007947 0.000003776 9 1 0.000003360 0.000026307 0.000022338 10 6 -0.000071234 0.000076604 -0.000006598 11 6 -0.000059074 0.000009678 0.000121690 12 1 -0.000011713 -0.000023187 -0.000028558 13 1 -0.000002901 -0.000010748 -0.000028742 14 1 -0.000005568 -0.000001625 0.000006252 15 16 0.000273332 -0.000130998 0.000025407 16 8 0.000078967 0.000056681 0.000084076 17 8 0.000264311 -0.000128423 -0.000129619 18 1 -0.000022060 0.000001035 0.000034384 19 1 -0.000002861 0.000009044 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273332 RMS 0.000078845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 29 Maximum DWI gradient std dev = 0.056286571 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 9.15652 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563857 -1.169931 0.347741 2 6 0 -1.494823 -1.365135 -0.448063 3 6 0 -0.691422 -0.244670 -0.966437 4 6 0 -1.049664 1.119682 -0.495190 5 6 0 -2.260671 1.248227 0.333111 6 6 0 -2.969215 0.176024 0.735898 7 1 0 0.918681 0.305595 -2.266919 8 1 0 -3.158126 -2.000028 0.727839 9 1 0 -1.180482 -2.366063 -0.744183 10 6 0 0.317441 -0.476009 -1.825390 11 6 0 -0.307137 2.203148 -0.777978 12 1 0 -2.548697 2.261208 0.615536 13 1 0 -3.857081 0.271175 1.358631 14 1 0 -0.553615 3.198389 -0.436726 15 16 0 2.281850 -0.413510 0.427175 16 8 0 1.890136 -1.432558 1.314511 17 8 0 2.394935 0.990224 0.424021 18 1 0 0.612309 2.172040 -1.347593 19 1 0 0.576377 -1.461207 -2.182749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346938 0.000000 3 C 2.467627 1.472959 0.000000 4 C 2.871522 2.524818 1.487235 0.000000 5 C 2.437134 2.833094 2.525888 1.472801 0.000000 6 C 1.458279 2.439420 2.874591 2.467944 1.346808 7 H 4.598009 3.453198 2.141606 2.770586 4.213904 8 H 1.089354 2.133638 3.469364 3.959041 3.392993 9 H 2.129966 1.090116 2.188353 3.497075 3.923068 10 C 3.675038 2.443743 1.345037 2.486894 3.778727 11 C 4.211614 3.775194 2.484956 1.343583 2.441861 12 H 3.441607 3.923297 3.497361 2.187211 1.090345 13 H 2.184288 3.394395 3.961494 3.469612 2.134209 14 H 4.872236 4.659588 3.486293 2.137874 2.703668 15 S 4.905034 3.991853 3.288009 3.781589 4.837841 16 O 4.565268 3.816957 3.643932 4.293177 5.037753 17 O 5.409409 4.630169 3.603323 3.567488 4.663635 18 H 4.912327 4.214352 2.772270 2.143875 3.454303 19 H 4.043425 2.703374 2.136982 3.486095 4.660410 6 7 8 9 10 6 C 0.000000 7 H 4.914208 0.000000 8 H 2.184252 5.559211 0.000000 9 H 3.442733 3.723301 2.492369 0.000000 10 C 4.217518 1.080436 4.573968 2.642932 0.000000 11 C 3.672562 2.705603 5.297388 4.652050 2.943647 12 H 2.130567 4.914843 4.306060 5.013231 4.654592 13 H 1.088649 5.996141 2.458618 4.305930 5.303104 14 H 4.042878 3.726328 5.929860 5.608086 4.023472 15 S 5.293066 3.103785 5.674573 4.143946 2.989458 16 O 5.151274 4.097748 5.113821 3.812919 3.639689 17 O 5.434547 3.144710 6.314302 5.041129 3.394948 18 H 4.599166 2.103008 5.994143 4.916562 2.706917 19 H 4.875474 1.801623 4.765329 2.444339 1.079522 11 12 13 14 15 11 C 0.000000 12 H 2.640046 0.000000 13 H 4.571621 2.494853 0.000000 14 H 1.080606 2.442523 4.764953 0.000000 15 S 3.873260 5.524832 6.246829 4.672472 0.000000 16 O 4.735491 5.816847 5.994594 5.521270 1.406863 17 O 3.196433 5.107991 6.362251 3.782965 1.408285 18 H 1.082040 3.722067 5.559890 1.800680 3.552778 19 H 4.022621 5.608285 5.932796 5.102677 3.289075 16 17 18 19 16 O 0.000000 17 O 2.630146 0.000000 18 H 4.659695 2.777240 0.000000 19 H 3.735989 4.013966 3.728171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4960866 0.6615726 0.5755545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3958296573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA_productopt_exo_TS2_IRC2.chk" B after Tr= -0.000452 0.000176 0.000100 Rot= 1.000000 -0.000041 0.000064 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129578981109E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.63D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.58D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.77D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.02D-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 -0.000022076 0.000022502 0.000009356 2 6 0.000016160 0.000014894 0.000090043 3 6 -0.000034561 0.000027270 0.000030656 4 6 -0.000080083 0.000062576 0.000024883 5 6 -0.000151834 0.000014874 -0.000131886 6 6 -0.000137626 -0.000036482 -0.000125513 7 1 -0.000014458 0.000002320 -0.000000953 8 1 0.000002744 0.000007788 0.000003296 9 1 0.000001825 0.000026651 0.000022377 10 6 -0.000068578 0.000067815 -0.000003156 11 6 -0.000045045 -0.000007270 0.000136324 12 1 -0.000009208 -0.000023583 -0.000028767 13 1 -0.000000597 -0.000010881 -0.000030466 14 1 -0.000003746 -0.000002256 0.000007798 15 16 0.000259319 -0.000117792 0.000016113 16 8 0.000080945 0.000062513 0.000078145 17 8 0.000234654 -0.000117703 -0.000136531 18 1 -0.000024815 -0.000001139 0.000038150 19 1 -0.000003018 0.000007903 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259319 RMS 0.000075152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 31 Maximum DWI gradient std dev = 0.063822577 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26966 NET REACTION COORDINATE UP TO THIS POINT = 9.42618 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001483 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.004786 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00817 -9.42618 2 -0.00813 -9.15652 3 -0.00809 -8.88686 4 -0.00804 -8.61719 5 -0.00799 -8.34750 6 -0.00794 -8.07779 7 -0.00788 -7.80807 8 -0.00782 -7.53833 9 -0.00775 -7.26857 10 -0.00768 -6.99881 11 -0.00760 -6.72904 12 -0.00751 -6.45927 13 -0.00741 -6.18949 14 -0.00730 -5.91971 15 -0.00719 -5.64993 16 -0.00706 -5.38015 17 -0.00692 -5.11037 18 -0.00677 -4.84059 19 -0.00660 -4.57081 20 -0.00642 -4.30103 21 -0.00622 -4.03125 22 -0.00600 -3.76148 23 -0.00576 -3.49170 24 -0.00550 -3.22192 25 -0.00521 -2.95215 26 -0.00489 -2.68238 27 -0.00453 -2.41262 28 -0.00415 -2.14286 29 -0.00372 -1.87311 30 -0.00326 -1.60339 31 -0.00277 -1.33370 32 -0.00224 -1.06409 33 -0.00168 -0.79461 34 -0.00110 -0.52545 35 -0.00049 -0.25682 36 0.00000 0.00000 37 -0.00013 0.13933 38 -0.00061 0.40539 39 -0.00110 0.67381 40 -0.00161 0.94312 41 -0.00214 1.21272 42 -0.00265 1.48241 43 -0.00315 1.75215 44 -0.00361 2.02190 45 -0.00404 2.29166 46 -0.00444 2.56143 47 -0.00480 2.83120 48 -0.00513 3.10097 49 -0.00543 3.37074 50 -0.00570 3.64052 51 -0.00595 3.91029 52 -0.00618 4.18007 53 -0.00638 4.44985 54 -0.00657 4.71962 55 -0.00674 4.98940 56 -0.00689 5.25918 57 -0.00704 5.52896 58 -0.00717 5.79874 59 -0.00728 6.06852 60 -0.00739 6.33830 61 -0.00749 6.60807 62 -0.00758 6.87785 63 -0.00767 7.14761 64 -0.00774 7.41738 65 -0.00781 7.68713 66 -0.00788 7.95687 67 -0.00793 8.22660 68 -0.00799 8.49630 69 -0.00804 8.76600 70 -0.00808 9.03567 71 -0.00813 9.30533 72 -0.00817 9.57499 73 -0.00821 9.84465 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 79 Total number of Hessian calculations: 73 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563857 -1.169931 0.347741 2 6 0 -1.494823 -1.365135 -0.448063 3 6 0 -0.691422 -0.244670 -0.966437 4 6 0 -1.049664 1.119682 -0.495190 5 6 0 -2.260671 1.248227 0.333111 6 6 0 -2.969215 0.176024 0.735898 7 1 0 0.918681 0.305595 -2.266919 8 1 0 -3.158126 -2.000028 0.727839 9 1 0 -1.180482 -2.366063 -0.744183 10 6 0 0.317441 -0.476009 -1.825390 11 6 0 -0.307137 2.203148 -0.777978 12 1 0 -2.548697 2.261208 0.615536 13 1 0 -3.857081 0.271175 1.358631 14 1 0 -0.553615 3.198389 -0.436726 15 16 0 2.281850 -0.413510 0.427175 16 8 0 1.890136 -1.432558 1.314511 17 8 0 2.394935 0.990224 0.424021 18 1 0 0.612309 2.172040 -1.347593 19 1 0 0.576377 -1.461207 -2.182749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346938 0.000000 3 C 2.467627 1.472959 0.000000 4 C 2.871522 2.524818 1.487235 0.000000 5 C 2.437134 2.833094 2.525888 1.472801 0.000000 6 C 1.458279 2.439420 2.874591 2.467944 1.346808 7 H 4.598009 3.453198 2.141606 2.770586 4.213904 8 H 1.089354 2.133638 3.469364 3.959041 3.392993 9 H 2.129966 1.090116 2.188353 3.497075 3.923068 10 C 3.675038 2.443743 1.345037 2.486894 3.778727 11 C 4.211614 3.775194 2.484956 1.343583 2.441861 12 H 3.441607 3.923297 3.497361 2.187211 1.090345 13 H 2.184288 3.394395 3.961494 3.469612 2.134209 14 H 4.872236 4.659588 3.486293 2.137874 2.703668 15 S 4.905034 3.991853 3.288009 3.781589 4.837841 16 O 4.565268 3.816957 3.643932 4.293177 5.037753 17 O 5.409409 4.630169 3.603323 3.567488 4.663635 18 H 4.912327 4.214352 2.772270 2.143875 3.454303 19 H 4.043425 2.703374 2.136982 3.486095 4.660410 6 7 8 9 10 6 C 0.000000 7 H 4.914208 0.000000 8 H 2.184252 5.559211 0.000000 9 H 3.442733 3.723301 2.492369 0.000000 10 C 4.217518 1.080436 4.573968 2.642932 0.000000 11 C 3.672562 2.705603 5.297388 4.652050 2.943647 12 H 2.130567 4.914843 4.306060 5.013231 4.654592 13 H 1.088649 5.996141 2.458618 4.305930 5.303104 14 H 4.042878 3.726328 5.929860 5.608086 4.023472 15 S 5.293066 3.103785 5.674573 4.143946 2.989458 16 O 5.151274 4.097748 5.113821 3.812919 3.639689 17 O 5.434547 3.144710 6.314302 5.041129 3.394948 18 H 4.599166 2.103008 5.994143 4.916562 2.706917 19 H 4.875474 1.801623 4.765329 2.444339 1.079522 11 12 13 14 15 11 C 0.000000 12 H 2.640046 0.000000 13 H 4.571621 2.494853 0.000000 14 H 1.080606 2.442523 4.764953 0.000000 15 S 3.873260 5.524832 6.246829 4.672472 0.000000 16 O 4.735491 5.816847 5.994594 5.521270 1.406863 17 O 3.196433 5.107991 6.362251 3.782965 1.408285 18 H 1.082040 3.722067 5.559890 1.800680 3.552778 19 H 4.022621 5.608285 5.932796 5.102677 3.289075 16 17 18 19 16 O 0.000000 17 O 2.630146 0.000000 18 H 4.659695 2.777240 0.000000 19 H 3.735989 4.013966 3.728171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4960866 0.6615726 0.5755545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18665 -1.11859 -1.09005 -1.01297 -0.99037 Alpha occ. eigenvalues -- -0.90283 -0.83607 -0.76746 -0.73658 -0.71971 Alpha occ. eigenvalues -- -0.62822 -0.60573 -0.59272 -0.56092 -0.54511 Alpha occ. eigenvalues -- -0.54106 -0.52722 -0.52379 -0.50777 -0.49147 Alpha occ. eigenvalues -- -0.48665 -0.44847 -0.44033 -0.43991 -0.42671 Alpha occ. eigenvalues -- -0.40070 -0.39729 -0.35195 -0.31903 Alpha virt. eigenvalues -- -0.02969 -0.01297 0.01538 0.03725 0.03973 Alpha virt. eigenvalues -- 0.09395 0.11250 0.13957 0.14303 0.15390 Alpha virt. eigenvalues -- 0.16806 0.18933 0.19584 0.19896 0.21114 Alpha virt. eigenvalues -- 0.21444 0.21703 0.22032 0.22270 0.22491 Alpha virt. eigenvalues -- 0.22667 0.22786 0.23887 0.30548 0.31359 Alpha virt. eigenvalues -- 0.31704 0.32844 0.35432 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18665 -1.11859 -1.09005 -1.01297 -0.99037 1 1 C 1S 0.00221 0.00305 0.32984 0.37048 0.17973 2 1PX 0.00147 0.00079 0.07506 0.00390 0.09392 3 1PY 0.00071 0.00139 0.08592 0.06928 -0.07464 4 1PZ -0.00070 -0.00063 -0.04853 0.00166 -0.07567 5 2 C 1S 0.00625 0.00354 0.34915 0.13314 0.37495 6 1PX 0.00314 -0.00008 -0.02740 -0.15347 0.02468 7 1PY 0.00254 0.00254 0.11185 -0.01624 0.01673 8 1PZ -0.00055 -0.00041 0.02793 0.11149 -0.02050 9 3 C 1S 0.01694 0.01225 0.40004 -0.30543 0.29522 10 1PX 0.00822 0.00231 -0.04694 -0.13785 0.04533 11 1PY 0.00037 0.00439 0.02130 -0.07915 -0.19106 12 1PZ 0.00154 -0.00095 0.04090 0.09517 -0.06085 13 4 C 1S 0.00992 0.01448 0.39376 -0.28388 -0.31786 14 1PX 0.00435 0.00362 -0.02627 -0.15194 0.04456 15 1PY -0.00268 -0.00007 -0.06193 -0.04787 -0.18981 16 1PZ -0.00075 -0.00122 0.01118 0.09543 -0.06443 17 5 C 1S 0.00272 0.00629 0.34586 0.15322 -0.37314 18 1PX 0.00161 0.00224 0.03705 -0.12164 -0.03865 19 1PY -0.00093 -0.00106 -0.10627 -0.11908 -0.01749 20 1PZ -0.00078 -0.00143 -0.03321 0.07267 0.02030 21 6 C 1S 0.00165 0.00381 0.32759 0.37626 -0.16010 22 1PX 0.00111 0.00164 0.10192 0.04190 -0.03300 23 1PY -0.00004 0.00046 0.00044 -0.04168 -0.14171 24 1PZ -0.00063 -0.00109 -0.07088 -0.03287 0.00947 25 7 H 1S 0.01018 0.00936 0.06994 -0.15135 0.08708 26 8 H 1S 0.00042 0.00068 0.09681 0.14261 0.07222 27 9 H 1S 0.00280 0.00043 0.10898 0.02923 0.17175 28 10 C 1S 0.01800 0.01167 0.19503 -0.34252 0.29873 29 1PX 0.00274 0.00024 -0.08184 0.06991 -0.08149 30 1PY 0.00206 0.00543 0.02351 -0.05190 -0.03656 31 1PZ 0.00959 0.00247 0.07075 -0.06719 0.06296 32 11 C 1S 0.00693 0.01274 0.19087 -0.32098 -0.32319 33 1PX 0.00079 0.00074 -0.05611 0.03035 0.08932 34 1PY -0.00406 -0.00496 -0.09030 0.09961 0.05292 35 1PZ 0.00034 0.00039 0.02066 0.00027 -0.04837 36 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1.00532 7 1PY 1.05770 8 1PZ 1.01787 9 3 C 1S 1.09149 10 1PX 0.93093 11 1PY 0.94498 12 1PZ 0.93539 13 4 C 1S 1.08976 14 1PX 0.96521 15 1PY 0.95557 16 1PZ 0.97335 17 5 C 1S 1.11323 18 1PX 0.98475 19 1PY 1.05715 20 1PZ 0.99327 21 6 C 1S 1.10738 22 1PX 1.04597 23 1PY 0.97638 24 1PZ 1.02591 25 7 H 1S 0.83515 26 8 H 1S 0.85366 27 9 H 1S 0.84439 28 10 C 1S 1.12423 29 1PX 1.07249 30 1PY 1.15664 31 1PZ 1.07307 32 11 C 1S 1.12713 33 1PX 1.07634 34 1PY 1.07076 35 1PZ 1.04221 36 12 H 1S 0.84955 37 13 H 1S 0.85089 38 14 H 1S 0.84379 39 15 S 1S 1.90077 40 1PX 0.76894 41 1PY 0.79202 42 1PZ 0.86021 43 1D 0 0.07029 44 1D+1 0.01996 45 1D-1 0.15694 46 1D+2 0.18710 47 1D-2 0.09984 48 16 O 1S 1.86961 49 1PX 1.58273 50 1PY 1.48696 51 1PZ 1.63187 52 17 O 1S 1.86990 53 1PX 1.58690 54 1PY 1.46913 55 1PZ 1.65505 56 18 H 1S 0.83641 57 19 H 1S 0.83921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110596 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194545 0.000000 0.000000 0.000000 0.000000 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850893 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843791 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856068 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571166 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.580981 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839210 Mulliken charges: 1 1 C -0.110596 2 C -0.194545 3 C 0.097209 4 C 0.016103 5 C -0.148407 6 C -0.155639 7 H 0.164848 8 H 0.146337 9 H 0.155614 10 C -0.426431 11 C -0.316429 12 H 0.150455 13 H 0.149107 14 H 0.156209 15 S 1.143932 16 O -0.571166 17 O -0.580981 18 H 0.163589 19 H 0.160790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035741 2 C -0.038931 3 C 0.097209 4 C 0.016103 5 C 0.002048 6 C -0.006532 10 C -0.100793 11 C 0.003369 15 S 1.143932 16 O -0.571166 17 O -0.580981 APT charges: 1 1 C -0.110596 2 C -0.194545 3 C 0.097209 4 C 0.016103 5 C -0.148407 6 C -0.155639 7 H 0.164848 8 H 0.146337 9 H 0.155614 10 C -0.426431 11 C -0.316429 12 H 0.150455 13 H 0.149107 14 H 0.156209 15 S 1.143932 16 O -0.571166 17 O -0.580981 18 H 0.163589 19 H 0.160790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035741 2 C -0.038931 3 C 0.097209 4 C 0.016103 5 C 0.002048 6 C -0.006532 10 C -0.100793 11 C 0.003369 15 S 1.143932 16 O -0.571166 17 O -0.580981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1261 Y= 0.2602 Z= -1.4741 Tot= 1.5022 N-N= 3.283958296573D+02 E-N=-5.854356022764D+02 KE=-3.418932857746D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186645 -0.900143 2 O -1.118589 -0.876761 3 O -1.090045 -1.102894 4 O -1.012975 -1.021617 5 O -0.990366 -1.004818 6 O -0.902829 -0.910179 7 O -0.836069 -0.853490 8 O -0.767455 -0.773729 9 O -0.736583 -0.590912 10 O -0.719713 -0.730728 11 O -0.628219 -0.624188 12 O -0.605732 -0.578036 13 O -0.592716 -0.610764 14 O -0.560921 -0.388166 15 O -0.545110 -0.375242 16 O -0.541065 -0.363711 17 O -0.527216 -0.524937 18 O -0.523791 -0.498208 19 O -0.507768 -0.529121 20 O -0.491472 -0.489586 21 O -0.486646 -0.488311 22 O -0.448474 -0.441526 23 O -0.440329 -0.275061 24 O -0.439913 -0.267309 25 O -0.426712 -0.438642 26 O -0.400703 -0.416070 27 O -0.397285 -0.417744 28 O -0.351954 -0.245393 29 O -0.319026 -0.357376 30 V -0.029692 -0.305640 31 V -0.012968 -0.123748 32 V 0.015385 -0.083839 33 V 0.037253 -0.269683 34 V 0.039726 -0.270927 35 V 0.093952 -0.237976 36 V 0.112497 -0.000851 37 V 0.139570 -0.220057 38 V 0.143033 -0.214120 39 V 0.153902 -0.228987 40 V 0.168062 -0.197076 41 V 0.189325 -0.201186 42 V 0.195838 -0.207323 43 V 0.198955 -0.219340 44 V 0.211140 -0.213592 45 V 0.214435 -0.225813 46 V 0.217031 -0.238629 47 V 0.220315 -0.235310 48 V 0.222701 -0.246354 49 V 0.224910 -0.203958 50 V 0.226669 -0.226367 51 V 0.227864 -0.235666 52 V 0.238873 -0.244876 53 V 0.305483 -0.043280 54 V 0.313592 -0.115805 55 V 0.317043 -0.086846 56 V 0.328445 -0.093319 57 V 0.354319 -0.040158 Total kinetic energy from orbitals=-3.418932857746D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.391 17.362 118.991 -36.536 -11.399 47.652 This type of calculation cannot be archived. DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:29:24 2018.