Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11832. 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\DA2_productopt_endo_TS2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=180,calcall,phase=(11,12)) pm6 geom=connectivity inte gral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=180,44=3,57=2,71=1,101=11,102=12/1,23; 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=11,102=12/23(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=11,102=12/23(-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 -1.59443 0.17028 0. C -1.96108 1.36794 -0.59816 C -2.84612 -1.00789 -1.67681 C -2.04488 -1.05262 -0.54367 H -3.05107 -1.90718 -2.26053 H -1.54345 2.3085 -0.23381 C -3.72636 0.16975 -1.90931 C -3.21807 1.45997 -1.36985 C -4.89718 0.03229 -2.54613 C -3.8426 2.63282 -1.55345 O -1.51393 -0.29236 -2.89797 S -0.76842 0.91826 -2.51863 O 0.59274 1.03243 -2.0965 H -0.86037 0.15828 0.80833 H -1.65111 -1.99303 -0.17118 H -4.76375 2.74034 -2.10556 H -3.48111 3.56766 -1.15313 H -5.58403 0.84983 -2.7159 H -5.25375 -0.9086 -2.94082 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 -1.594427 0.170279 0.000000 2 6 0 -1.961082 1.367936 -0.598161 3 6 0 -2.846118 -1.007889 -1.676808 4 6 0 -2.044878 -1.052620 -0.543669 5 1 0 -3.051066 -1.907177 -2.260534 6 1 0 -1.543448 2.308504 -0.233811 7 6 0 -3.726362 0.169749 -1.909310 8 6 0 -3.218070 1.459967 -1.369848 9 6 0 -4.897184 0.032292 -2.546128 10 6 0 -3.842603 2.632821 -1.553454 11 8 0 -1.513931 -0.292363 -2.897971 12 16 0 -0.768421 0.918257 -2.518627 13 8 0 0.592744 1.032431 -2.096504 14 1 0 -0.860366 0.158276 0.808332 15 1 0 -1.651109 -1.993034 -0.171180 16 1 0 -4.763746 2.740341 -2.105562 17 1 0 -3.481113 3.567660 -1.153131 18 1 0 -5.584027 0.849826 -2.715904 19 1 0 -5.253753 -0.908599 -2.940818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388025 0.000000 3 C 2.401353 2.755234 0.000000 4 C 1.412078 2.422619 1.388521 0.000000 5 H 3.398181 3.831177 1.091540 2.165712 0.000000 6 H 2.151574 1.091713 3.844171 3.412418 4.914518 7 C 2.861924 2.504192 1.488529 2.487278 2.212014 8 C 2.485155 1.477833 2.514535 2.893449 3.486957 9 C 4.172531 3.768185 2.458570 3.650004 2.692816 10 C 3.678536 2.460211 3.776634 4.223027 4.662411 11 O 2.935771 2.871526 1.943692 2.530343 2.318779 12 S 2.754131 2.304960 2.955592 3.068250 3.641450 13 O 3.149977 2.979870 4.020550 3.703483 4.684608 14 H 1.091966 2.157099 3.388078 2.167313 4.299209 15 H 2.170815 3.402134 2.159971 1.085440 2.516476 16 H 4.591644 3.465643 4.232063 4.921210 4.955473 17 H 4.053578 2.730801 4.648990 4.876597 5.602243 18 H 4.873892 4.228357 3.467992 4.567656 3.771514 19 H 4.816955 4.638139 2.721082 4.007985 2.512324 6 7 8 9 10 6 H 0.000000 7 C 3.485209 0.000000 8 C 2.194300 1.487966 0.000000 9 C 4.666422 1.339872 2.498262 0.000000 10 C 2.670721 2.491359 1.341394 2.976625 0.000000 11 O 3.723322 2.466951 2.882691 3.416957 3.973303 12 S 2.784571 3.111422 2.759334 4.222840 3.649916 13 O 3.108264 4.408394 3.902963 5.598370 4.746415 14 H 2.485185 3.949638 3.463760 5.250159 4.538187 15 H 4.303341 3.464881 3.976857 4.503257 5.302062 16 H 3.749701 2.778961 2.137697 2.746895 1.079300 17 H 2.487000 3.489664 2.135071 4.055185 1.079286 18 H 4.961331 2.136356 2.789604 1.081175 2.750076 19 H 5.607495 2.135361 3.496006 1.080832 4.056819 11 12 13 14 15 11 O 0.000000 12 S 1.471492 0.000000 13 O 2.614480 1.429683 0.000000 14 H 3.790370 3.413895 3.363592 0.000000 15 H 3.216596 3.842559 4.230270 2.492560 0.000000 16 H 4.515142 4.410582 5.622190 5.513095 5.986249 17 H 4.670551 4.030213 4.890158 4.726473 5.935862 18 H 4.231244 4.820131 6.210435 5.933924 5.479536 19 H 3.790495 4.861466 6.217877 5.873346 4.671824 16 17 18 19 16 H 0.000000 17 H 1.799091 0.000000 18 H 2.149285 3.775067 0.000000 19 H 3.775251 5.135657 1.803254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588423 0.9422728 0.8590282 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.013030765721 0.321779995880 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.705908300974 2.585023727014 -1.130360473373 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 -5.378383958719 -1.904634862649 -3.168707897432 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 -3.864259792005 -1.989164202299 -1.027385516940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -5.765679550201 -3.604042897240 -4.271790174077 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 H6 Shell 6 S 6 bf 18 - 18 -2.916694417193 4.362439656370 -0.441838756856 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 C7 Shell 7 SP 6 bf 19 - 22 -7.041804048835 0.320778441030 -3.608073002780 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 C8 Shell 8 SP 6 bf 23 - 26 -6.081271373298 2.758937112749 -2.588637563681 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 C9 Shell 9 SP 6 bf 27 - 30 -9.254336979192 0.061022355982 -4.811484619272 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 -7.261467704247 4.975309966609 -2.935602620036 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 O11 Shell 11 SP 6 bf 35 - 38 -2.860915370928 -0.552486681690 -5.476371531045 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 S12 Shell 12 SPD 6 bf 39 - 47 -1.452105641601 1.735253569304 -4.759515260891 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 O13 Shell 13 SP 6 bf 48 - 51 1.120123430069 1.951011160800 -3.961818396499 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 H14 Shell 14 S 6 bf 52 - 52 -1.625856510889 0.299097613107 1.527526104448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 53 - 53 -3.120144222385 -3.766289113831 -0.323483319427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 54 - 54 -9.002175703472 5.178493320417 -3.978935535811 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 H17 Shell 17 S 6 bf 55 - 55 -6.578350604470 6.741899654949 -2.179101785341 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 H18 Shell 18 S 6 bf 56 - 56 -10.552282145482 1.605937720304 -5.132314763209 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 -9.928154736669 -1.717003954915 -5.557340626660 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 347.7652451030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061590981E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.13049 -0.26547 -0.16746 0.38708 -0.13407 2 1PX -0.01134 0.06621 0.03451 -0.02425 0.00240 3 1PY 0.01380 0.00094 -0.01111 -0.04453 -0.13034 4 1PZ -0.05635 0.08340 0.03586 -0.05445 0.00742 5 2 C 1S 0.14405 -0.26340 -0.17424 0.14105 -0.34807 6 1PX 0.01457 0.06250 0.03113 0.09305 0.05650 7 1PY -0.04762 0.08561 0.03549 -0.13504 -0.03349 8 1PZ -0.03498 0.02213 -0.00340 0.08529 0.01379 9 3 C 1S 0.08927 -0.31021 -0.14155 0.10935 0.37108 10 1PX 0.02674 -0.01369 0.03190 0.12449 -0.05112 11 1PY 0.03928 -0.09045 -0.02803 -0.04171 0.01022 12 1PZ 0.01722 -0.04570 -0.04842 0.11697 -0.00384 13 4 C 1S 0.10124 -0.27314 -0.14400 0.35313 0.16290 14 1PX 0.00171 0.03621 0.02180 0.02675 -0.07561 15 1PY 0.04799 -0.09256 -0.04754 0.08847 -0.04914 16 1PZ -0.02355 0.05759 0.00837 0.00737 -0.09755 17 5 H 1S 0.02158 -0.09746 -0.04473 0.02227 0.17206 18 6 H 1S 0.04679 -0.07389 -0.06399 0.03667 -0.16197 19 7 C 1S 0.07719 -0.33123 -0.20273 -0.31858 0.28880 20 1PX 0.03659 -0.05967 0.00520 0.13757 -0.07032 21 1PY 0.00483 -0.00399 -0.01203 -0.09000 -0.19271 22 1PZ 0.01454 -0.03318 -0.02213 0.06772 -0.07199 23 8 C 1S 0.09592 -0.31217 -0.20569 -0.29256 -0.33515 24 1PX 0.03572 -0.02282 0.00693 0.14013 -0.05902 25 1PY -0.02633 0.06634 0.01798 -0.06308 -0.17928 26 1PZ 0.00353 -0.00078 -0.00964 0.08623 -0.06568 27 9 C 1S 0.01833 -0.14986 -0.12290 -0.34720 0.30610 28 1PX 0.01551 -0.07823 -0.04868 -0.08864 0.09072 29 1PY 0.00215 -0.00971 -0.00983 -0.04354 -0.04505 30 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 31 10 C 1S 0.02725 -0.13590 -0.11833 -0.31357 -0.33670 32 1PX 0.01406 -0.03615 -0.02339 -0.02108 -0.08533 33 1PY -0.01846 0.07561 0.05402 0.10386 0.07290 34 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 35 11 O 1S 0.38059 -0.21630 0.61730 -0.07582 0.03553 36 1PX 0.12129 0.03940 0.10595 -0.01916 -0.03750 37 1PY 0.16580 -0.03558 0.17024 -0.03688 -0.03339 38 1PZ 0.08655 -0.05815 0.03299 0.02403 0.02381 39 12 S 1S 0.60942 0.10623 0.10003 -0.04458 -0.02019 40 1PX 0.12714 0.26907 -0.26940 -0.00179 0.05263 41 1PY -0.16398 0.07765 -0.24162 0.01686 -0.02017 42 1PZ 0.06218 0.02620 -0.14684 0.04498 -0.02513 43 1D 0 -0.04557 -0.01300 -0.01207 0.00824 -0.00665 44 1D+1 0.04295 0.02581 -0.00205 -0.00744 0.00662 45 1D-1 0.02214 -0.00052 0.02333 -0.00652 -0.00421 46 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 47 1D-2 0.05141 -0.00478 0.04213 -0.00734 0.00320 48 13 O 1S 0.46268 0.40689 -0.38587 -0.02776 0.07632 49 1PX -0.25081 -0.14056 0.09903 0.01003 -0.00910 50 1PY -0.04849 -0.00708 -0.02096 0.00249 -0.00684 51 1PZ -0.07110 -0.05442 0.01867 0.01521 -0.01370 52 14 H 1S 0.03844 -0.07347 -0.05425 0.14773 -0.05682 53 15 H 1S 0.02616 -0.07595 -0.04269 0.13015 0.06585 54 16 H 1S 0.00721 -0.04805 -0.04421 -0.14005 -0.10424 55 17 H 1S 0.00969 -0.04319 -0.04042 -0.10477 -0.14793 56 18 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.29101 0.27481 -0.05395 -0.15731 0.20192 2 1PX 0.03890 0.05561 0.02953 -0.02268 0.10865 3 1PY 0.18127 -0.22788 0.22439 -0.04585 0.08964 4 1PZ 0.02154 0.06787 -0.00053 -0.07958 0.08438 5 2 C 1S 0.27440 -0.24971 0.27639 0.03122 -0.13711 6 1PX 0.11085 0.08293 0.11753 0.00702 0.19287 7 1PY -0.09737 -0.06291 0.14264 0.07563 -0.14521 8 1PZ 0.10493 0.08881 0.10142 -0.12677 0.12190 9 3 C 1S -0.33718 -0.19082 0.25700 0.01058 0.12449 10 1PX -0.09979 0.10036 -0.00881 0.02736 -0.19030 11 1PY 0.07613 -0.08590 -0.18248 -0.07815 0.11421 12 1PZ -0.08853 0.09585 -0.09868 0.12713 -0.14075 13 4 C 1S -0.25402 0.31614 -0.10319 0.12722 -0.23285 14 1PX 0.10200 0.13684 -0.08781 -0.03481 -0.00722 15 1PY 0.12110 0.02039 -0.09787 -0.09384 0.15078 16 1PZ 0.15136 0.15802 -0.14988 -0.04462 0.01539 17 5 H 1S -0.14887 -0.08232 0.24117 -0.00361 0.06487 18 6 H 1S 0.11842 -0.10621 0.24489 0.03025 -0.06848 19 7 C 1S 0.11432 -0.15251 -0.23521 -0.09448 0.19070 20 1PX -0.19108 -0.21737 -0.07346 -0.05183 0.08650 21 1PY 0.01451 0.05183 -0.27496 -0.00479 -0.16361 22 1PZ -0.09950 -0.09086 -0.11063 -0.01139 -0.00705 23 8 C 1S -0.13669 -0.13256 -0.22260 -0.01155 -0.20530 24 1PX 0.08547 -0.19023 0.12508 0.08293 -0.15204 25 1PY -0.14358 0.18825 0.25552 0.04216 -0.01516 26 1PZ 0.03764 -0.06496 0.12046 0.01196 -0.10743 27 9 C 1S 0.36803 0.26027 0.17630 0.10777 -0.22132 28 1PX 0.01916 -0.08249 -0.11022 -0.07725 0.20029 29 1PY 0.00186 0.03998 -0.12430 -0.01260 -0.03576 30 1PZ 0.01034 -0.03101 -0.08886 -0.03644 0.08848 31 10 C 1S -0.31827 0.32233 0.18887 -0.03283 0.23913 32 1PX -0.02456 -0.07423 0.01268 0.03137 -0.14366 33 1PY 0.02427 0.04530 0.17895 0.01051 0.16596 34 1PZ -0.00798 -0.03195 0.03872 0.00528 -0.06508 35 11 O 1S -0.03825 0.04951 0.10106 -0.46681 -0.17063 36 1PX 0.03850 0.07467 -0.06048 0.15652 0.00898 37 1PY 0.04800 0.00619 -0.09043 0.24144 0.09269 38 1PZ -0.03251 -0.03576 0.01852 0.06526 0.03341 39 12 S 1S 0.03619 -0.02965 -0.05047 0.48302 0.18344 40 1PX -0.03572 0.03718 0.00154 -0.07597 -0.00604 41 1PY 0.00525 -0.05084 0.02052 0.04411 0.00632 42 1PZ 0.02393 -0.05018 0.04850 0.00854 -0.00187 43 1D 0 0.00806 -0.00297 0.00464 0.00743 0.00293 44 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00031 -0.01231 0.00127 47 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 48 13 O 1S -0.07647 0.00483 0.03293 -0.46371 -0.18800 49 1PX -0.00414 0.01110 0.01148 -0.22389 -0.10927 50 1PY 0.00240 -0.01338 0.00990 -0.00804 -0.01131 51 1PZ 0.01258 -0.01124 0.02396 -0.05705 -0.02905 52 14 H 1S 0.15103 0.17472 -0.01381 -0.11610 0.17399 53 15 H 1S -0.12287 0.19089 -0.04570 0.08859 -0.18385 54 16 H 1S -0.12579 0.20263 0.08857 -0.02816 0.20767 55 17 H 1S -0.14102 0.15069 0.19036 -0.00357 0.15956 56 18 H 1S 0.15700 0.17643 0.08390 0.07625 -0.19596 57 19 H 1S 0.16220 0.12232 0.18649 0.08054 -0.14873 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01089 -0.17096 -0.06869 -0.00836 2 1PX -0.21681 0.13295 -0.10668 0.15190 0.15645 3 1PY 0.05264 0.25667 0.10038 -0.18459 0.02353 4 1PZ -0.29296 0.01509 -0.11507 -0.09950 0.09064 5 2 C 1S -0.02102 0.01762 0.19871 -0.00594 -0.02197 6 1PX -0.04027 0.23082 0.13737 0.13696 0.08567 7 1PY -0.28380 -0.08691 0.15127 0.12916 0.05506 8 1PZ -0.06887 0.11489 0.11214 -0.24818 -0.05035 9 3 C 1S -0.01957 0.09424 -0.12938 -0.10208 0.04283 10 1PX 0.13307 0.20465 0.04227 0.13316 -0.05155 11 1PY 0.20434 -0.23606 0.06839 0.13849 0.00176 12 1PZ 0.13775 -0.01717 0.23058 -0.21469 0.02401 13 4 C 1S -0.05228 -0.06458 0.17649 0.04285 -0.02841 14 1PX -0.12413 -0.04549 -0.05916 0.27181 0.00264 15 1PY 0.30014 -0.15690 -0.19116 -0.01471 -0.09611 16 1PZ -0.18091 -0.22290 -0.01409 0.05139 -0.02311 17 5 H 1S -0.18364 0.15489 -0.20180 -0.06600 0.01289 18 6 H 1S -0.18851 0.03497 0.24721 0.05805 0.03004 19 7 C 1S -0.10337 -0.06988 0.18693 0.04998 -0.00995 20 1PX 0.12876 -0.01815 -0.19212 0.06232 0.10236 21 1PY 0.02650 0.31614 0.04837 0.01713 -0.00392 22 1PZ 0.08540 0.01138 -0.01156 -0.18027 0.00393 23 8 C 1S -0.09974 0.02629 -0.20384 -0.05282 0.00964 24 1PX 0.05169 -0.22610 0.00368 0.13467 0.01243 25 1PY -0.13610 -0.09885 -0.15462 -0.00288 0.00243 26 1PZ 0.01239 -0.17701 0.01706 -0.14165 -0.10042 27 9 C 1S 0.08661 -0.01816 -0.04832 0.00248 -0.00424 28 1PX -0.24745 -0.10949 0.25778 0.10773 -0.07004 29 1PY 0.03876 0.31740 0.16769 0.01315 -0.04036 30 1PZ -0.11405 -0.00906 0.20693 -0.04930 -0.07089 31 10 C 1S 0.09136 -0.04692 0.03384 0.00580 0.00102 32 1PX -0.17094 -0.19050 -0.18130 0.03864 -0.00447 33 1PY 0.19108 -0.22787 0.26192 0.11641 -0.03603 34 1PZ -0.06951 -0.16656 -0.04588 -0.06553 -0.06939 35 11 O 1S -0.02230 0.02096 0.01657 0.08213 -0.25919 36 1PX -0.04841 -0.04887 0.10780 -0.35965 0.10642 37 1PY 0.00070 -0.11721 0.04660 -0.12873 0.44956 38 1PZ 0.12385 0.10716 -0.06731 0.28536 0.21353 39 12 S 1S -0.04481 0.02690 -0.06440 0.04707 -0.02763 40 1PX -0.04500 0.01623 -0.01314 -0.13919 -0.32970 41 1PY -0.02536 0.01393 -0.03441 0.16466 -0.18623 42 1PZ 0.08928 0.11883 -0.03178 0.37490 0.03897 43 1D 0 -0.00048 0.00586 0.00422 0.01049 0.00125 44 1D+1 -0.00697 -0.00233 0.00041 0.00454 -0.00196 45 1D-1 -0.01288 -0.01430 0.01518 -0.03003 0.01070 46 1D+2 0.00107 0.00135 -0.01899 0.02439 -0.05890 47 1D-2 0.00368 -0.00881 0.00337 0.00578 0.03262 48 13 O 1S 0.05702 -0.07682 0.07427 -0.02910 0.33214 49 1PX 0.03922 -0.09272 0.09427 -0.14358 0.45358 50 1PY -0.01048 -0.00732 -0.00011 0.10517 -0.06827 51 1PZ 0.05968 0.04836 0.02199 0.25001 0.28063 52 14 H 1S -0.25732 0.07061 -0.19348 -0.01353 0.12133 53 15 H 1S -0.25815 -0.00500 0.17975 0.10782 0.03736 54 16 H 1S 0.18205 0.12993 0.15268 0.01089 0.02453 55 17 H 1S 0.09571 -0.22941 0.12369 0.06460 -0.03878 56 18 H 1S 0.18336 0.20042 -0.06813 -0.03356 0.01871 57 19 H 1S 0.09853 -0.15639 -0.23348 -0.02043 0.05794 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 1 1 C 1S -0.01960 -0.02959 0.03579 0.06213 0.00077 2 1PX 0.05699 0.10388 -0.16385 0.04344 0.13689 3 1PY -0.02885 -0.10250 0.04092 -0.09810 0.33606 4 1PZ 0.18674 0.13974 -0.23068 0.07253 0.11167 5 2 C 1S 0.03440 -0.06153 0.02828 -0.07224 -0.08707 6 1PX -0.07743 0.21602 0.10962 -0.07343 0.03748 7 1PY 0.09729 0.37085 -0.15700 0.03655 -0.28053 8 1PZ -0.03840 0.14282 0.00400 -0.05823 0.05387 9 3 C 1S 0.02770 0.05373 -0.02172 0.08925 -0.05843 10 1PX -0.11914 0.07946 0.02064 0.07229 0.14880 11 1PY 0.04980 0.35217 -0.11319 -0.08449 0.02897 12 1PZ -0.06485 0.27605 -0.00853 -0.00068 0.21462 13 4 C 1S -0.00161 0.04563 0.04402 -0.04626 -0.00805 14 1PX 0.01799 -0.18592 -0.02101 -0.06422 -0.13069 15 1PY -0.16147 0.18995 0.10876 0.18230 -0.31294 16 1PZ 0.15013 -0.16337 -0.00468 -0.10071 -0.19567 17 5 H 1S 0.02998 -0.30707 0.05814 0.08034 -0.16101 18 6 H 1S 0.05107 0.28635 -0.05470 -0.04177 -0.19690 19 7 C 1S 0.02461 0.02876 -0.07791 -0.00653 0.04391 20 1PX 0.28652 0.10856 -0.15771 -0.12181 -0.02604 21 1PY 0.06486 -0.10044 -0.03854 0.05880 0.11788 22 1PZ 0.11771 0.08709 -0.18284 -0.08083 0.07484 23 8 C 1S 0.01058 -0.04800 -0.03313 -0.04108 0.04611 24 1PX 0.12799 -0.17908 -0.06584 0.10304 -0.08191 25 1PY -0.27217 0.16226 0.21252 0.05919 -0.08446 26 1PZ -0.01755 -0.09126 -0.10241 0.04508 -0.01967 27 9 C 1S -0.00956 0.01146 -0.00634 0.03471 0.03104 28 1PX -0.26267 -0.11230 0.19398 0.02287 0.02244 29 1PY 0.07608 -0.02645 -0.07413 0.50513 -0.22503 30 1PZ -0.14348 -0.03230 0.02704 0.10731 0.00589 31 10 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 32 1PX -0.20068 0.08106 0.00461 0.29587 0.23053 33 1PY 0.20174 -0.20160 -0.24704 0.21325 0.16060 34 1PZ -0.11675 0.00766 -0.10497 0.20591 0.20222 35 11 O 1S 0.06365 0.05260 0.02827 -0.03303 0.05502 36 1PX -0.22423 -0.07821 -0.23843 -0.07238 -0.09805 37 1PY 0.13540 0.00695 0.23940 0.11094 0.02664 38 1PZ -0.27253 -0.00750 -0.20857 0.00308 -0.00488 39 12 S 1S 0.08383 0.00285 0.10270 0.04550 0.01760 40 1PX -0.05162 0.02270 -0.18421 -0.07605 -0.04468 41 1PY 0.26136 0.09151 0.29528 0.06939 0.12616 42 1PZ -0.22074 -0.02563 -0.15111 -0.07979 0.05247 43 1D 0 -0.00457 -0.00826 0.00582 -0.00754 0.00091 44 1D+1 0.00503 0.01032 0.00525 -0.00599 0.02155 45 1D-1 0.02487 0.00604 0.03028 0.00415 0.00906 46 1D+2 0.04148 0.01006 0.01764 0.00296 0.00733 47 1D-2 0.03844 0.02298 0.06941 0.02536 0.04157 48 13 O 1S 0.02663 -0.03045 0.11473 0.05547 -0.00251 49 1PX 0.02000 -0.06210 0.13241 0.08934 -0.07642 50 1PY 0.26609 0.11161 0.40079 0.11170 0.21148 51 1PZ -0.18390 -0.03842 -0.05284 -0.04783 0.08927 52 14 H 1S 0.11857 0.11308 -0.19426 0.09813 0.13395 53 15 H 1S 0.13705 -0.17904 -0.05161 -0.18174 0.11094 54 16 H 1S 0.18195 -0.07462 0.01975 -0.23975 -0.20810 55 17 H 1S 0.04633 -0.10204 -0.17292 0.23809 0.22670 56 18 H 1S 0.18069 0.04716 -0.13333 0.25357 -0.13951 57 19 H 1S 0.05177 0.04937 -0.01135 -0.33564 0.15499 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S 0.00335 -0.02448 -0.01579 -0.00670 -0.00552 2 1PX -0.09077 -0.17832 -0.05474 -0.09656 0.15386 3 1PY -0.05899 0.15371 0.09925 -0.12718 0.08291 4 1PZ 0.11428 -0.17851 0.17025 -0.11663 -0.10195 5 2 C 1S -0.02551 -0.01041 0.01146 -0.02921 0.02886 6 1PX -0.11620 0.19267 -0.28642 0.12623 0.08766 7 1PY 0.00856 -0.15043 -0.05498 0.13176 -0.13104 8 1PZ -0.01425 0.23232 0.11799 0.18635 -0.19447 9 3 C 1S 0.01860 0.00832 -0.01038 -0.01934 0.02811 10 1PX -0.22924 -0.22335 0.09531 0.02502 -0.14668 11 1PY -0.07386 0.19453 0.17707 -0.14007 0.15672 12 1PZ 0.09939 -0.14940 -0.05791 -0.18030 0.01834 13 4 C 1S -0.01659 0.03309 -0.01373 -0.00817 -0.02315 14 1PX -0.16428 0.11137 0.03272 0.17031 0.08432 15 1PY 0.01764 -0.17168 -0.15087 0.14034 -0.12216 16 1PZ 0.17264 0.23343 -0.01225 0.07367 -0.00271 17 5 H 1S 0.04742 -0.03017 -0.12598 0.17301 -0.08584 18 6 H 1S -0.04351 0.01118 -0.09552 0.17323 -0.10484 19 7 C 1S -0.03134 0.05275 -0.03861 0.04116 0.02720 20 1PX -0.14691 0.22130 -0.10174 -0.01010 0.06742 21 1PY -0.13917 -0.14698 -0.21146 0.20091 -0.22948 22 1PZ 0.24747 0.04127 -0.00753 0.22763 0.02718 23 8 C 1S -0.00346 -0.06102 -0.02316 0.01052 -0.01264 24 1PX -0.05323 -0.22186 -0.00735 -0.30722 0.14566 25 1PY 0.01715 0.13859 0.11376 -0.20497 0.14890 26 1PZ 0.22573 -0.05525 0.34614 0.08148 -0.10382 27 9 C 1S -0.01280 -0.03017 0.01878 -0.02450 -0.00804 28 1PX -0.11728 -0.18503 0.03997 -0.12660 -0.06966 29 1PY 0.06067 0.20053 0.07736 -0.14510 0.12025 30 1PZ 0.20557 -0.08165 0.10992 0.05918 0.03012 31 10 C 1S -0.00365 0.03443 0.00680 -0.01292 0.02261 32 1PX -0.14824 0.21692 -0.21823 -0.02458 0.09517 33 1PY -0.07687 -0.10014 -0.14759 0.07609 -0.06304 34 1PZ 0.07571 0.16216 0.10300 0.25387 -0.14604 35 11 O 1S 0.07926 -0.01235 -0.03829 -0.03220 0.02409 36 1PX 0.06041 -0.14749 -0.23932 0.16576 0.50332 37 1PY 0.03347 0.10882 0.10370 -0.03826 -0.31743 38 1PZ -0.09658 -0.05493 0.49322 0.32775 0.10540 39 12 S 1S -0.00034 -0.02419 -0.00770 0.01853 0.01464 40 1PX -0.08398 0.00691 -0.01351 -0.00770 0.05704 41 1PY 0.08779 -0.05938 -0.01147 0.02803 0.05112 42 1PZ 0.26141 0.01896 -0.00827 -0.01236 0.00142 43 1D 0 0.03520 0.00557 -0.07833 -0.03925 0.00203 44 1D+1 0.09484 0.03189 -0.03700 -0.04233 -0.08302 45 1D-1 0.04237 -0.00489 -0.04465 -0.00128 0.01798 46 1D+2 -0.03778 0.03648 0.04199 -0.06030 -0.12033 47 1D-2 0.04587 -0.01063 0.07402 0.08349 0.02495 48 13 O 1S -0.00618 -0.01331 -0.00308 0.01765 0.00452 49 1PX -0.22310 -0.06754 0.02102 0.10206 0.15616 50 1PY 0.23776 -0.17094 0.08895 0.37022 0.41938 51 1PZ 0.57812 0.05369 -0.28815 -0.11549 -0.10712 52 14 H 1S 0.02471 -0.22903 0.06620 -0.13653 0.01961 53 15 H 1S -0.02148 0.23323 0.10515 -0.03246 0.09921 54 16 H 1S 0.06478 -0.18835 0.10589 -0.09896 0.01209 55 17 H 1S -0.07163 0.05593 -0.13226 0.12505 -0.05570 56 18 H 1S 0.06701 0.19852 0.03571 -0.05656 0.10903 57 19 H 1S -0.07600 -0.08549 -0.09462 0.11519 -0.08890 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 -0.03286 1 1 C 1S -0.01935 -0.02059 -0.00223 0.00710 0.00272 2 1PX 0.33606 0.17889 -0.17546 -0.15417 -0.28711 3 1PY -0.03387 -0.00340 0.00952 0.04804 0.03652 4 1PZ -0.23992 -0.11580 0.16474 0.09640 0.26218 5 2 C 1S 0.02341 -0.00226 -0.02826 -0.04659 0.04387 6 1PX 0.17690 -0.09601 0.01045 -0.27319 0.19386 7 1PY -0.03523 0.01735 -0.01061 0.03991 -0.02808 8 1PZ -0.27050 0.05421 0.02421 0.37131 -0.25896 9 3 C 1S 0.00235 0.04388 -0.01613 0.02653 0.04214 10 1PX 0.00512 0.15041 0.01294 0.25358 0.33074 11 1PY 0.03031 0.12664 0.02725 0.12241 0.14060 12 1PZ -0.01551 -0.10207 0.00939 -0.20626 -0.26742 13 4 C 1S -0.02716 0.00626 0.00963 -0.00444 0.01204 14 1PX 0.23845 0.28982 -0.20264 0.32528 -0.11293 15 1PY -0.00422 0.00759 -0.01911 0.01166 -0.02108 16 1PZ -0.16388 -0.26977 0.15344 -0.21624 0.06016 17 5 H 1S -0.01317 -0.04755 -0.03207 -0.01846 -0.00632 18 6 H 1S -0.03306 -0.00617 -0.01175 0.02068 -0.01247 19 7 C 1S -0.00202 0.02545 -0.00485 0.02126 -0.00280 20 1PX -0.18963 0.16617 0.02857 -0.04832 0.10967 21 1PY -0.12473 -0.01965 0.02631 -0.04649 0.03814 22 1PZ 0.36812 -0.25680 -0.06806 0.12518 -0.21105 23 8 C 1S 0.00407 0.00439 -0.02516 -0.00841 -0.02708 24 1PX -0.07642 -0.12523 -0.10441 0.09851 0.09479 25 1PY 0.00230 -0.02162 -0.01023 0.03424 0.05024 26 1PZ 0.16247 0.32166 0.07689 -0.12502 -0.19326 27 9 C 1S -0.00113 0.00307 0.00011 0.00834 0.01463 28 1PX -0.19002 0.16190 0.05458 -0.13010 -0.17690 29 1PY -0.06726 0.08590 0.01607 -0.06046 -0.08564 30 1PZ 0.36772 -0.31567 -0.10702 0.27309 0.38521 31 10 C 1S 0.00978 -0.00374 0.00223 -0.00387 0.01030 32 1PX -0.08802 -0.23707 -0.07737 0.18761 -0.18754 33 1PY -0.05143 -0.07340 -0.03039 0.05883 -0.06928 34 1PZ 0.14008 0.33393 0.15355 -0.32726 0.31612 35 11 O 1S 0.01297 -0.05354 0.00989 -0.06417 -0.07076 36 1PX -0.18052 0.18606 -0.04150 0.02263 0.10815 37 1PY -0.02102 0.02013 -0.44175 -0.07649 0.03104 38 1PZ -0.21412 -0.27388 0.02024 -0.05895 -0.16530 39 12 S 1S 0.09160 0.02313 0.45261 0.16283 -0.06648 40 1PX -0.06941 0.03846 -0.16476 0.00605 0.00287 41 1PY 0.06644 -0.02243 0.25294 0.04404 -0.15607 42 1PZ -0.03861 -0.11476 -0.01614 -0.21847 0.01998 43 1D 0 0.04441 0.04608 0.10754 0.04859 0.00933 44 1D+1 -0.04259 0.05036 -0.13089 0.03344 0.00942 45 1D-1 -0.01982 0.04053 -0.08893 -0.01629 0.05601 46 1D+2 0.02746 -0.04764 -0.10948 -0.05416 0.01737 47 1D-2 -0.08850 -0.00017 -0.20631 -0.04710 0.01081 48 13 O 1S 0.02412 0.00189 0.02341 0.00366 0.00988 49 1PX 0.15886 -0.03186 0.41064 0.03016 -0.03778 50 1PY -0.23938 0.10418 -0.19565 -0.00205 0.06868 51 1PZ -0.11794 0.24499 0.10665 0.28593 -0.02937 52 14 H 1S 0.03075 0.01870 0.00493 -0.03292 0.01409 53 15 H 1S 0.01002 0.00808 0.00531 0.03238 0.01934 54 16 H 1S 0.00537 0.02335 -0.01419 0.00996 -0.00754 55 17 H 1S -0.01428 -0.02063 0.00723 -0.01019 0.00153 56 18 H 1S 0.01182 0.01776 -0.00633 0.00033 -0.00508 57 19 H 1S -0.01325 -0.01356 0.00613 -0.00081 -0.00038 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01497 0.02436 0.04755 0.07910 1 1 C 1S -0.01540 0.03155 -0.00714 -0.03120 0.01441 2 1PX -0.19738 -0.14843 -0.27206 0.19196 -0.22999 3 1PY -0.01759 0.01731 0.01577 -0.02378 -0.03697 4 1PZ 0.19303 0.10548 0.25258 -0.14328 0.18404 5 2 C 1S -0.03992 -0.01205 0.06724 -0.00413 0.06526 6 1PX -0.09440 -0.00954 0.26547 -0.02974 0.13531 7 1PY 0.02174 -0.00098 -0.04505 -0.00903 -0.03437 8 1PZ 0.10955 0.01656 -0.34930 0.04943 -0.23766 9 3 C 1S 0.00149 -0.01556 0.03784 0.03064 -0.03305 10 1PX -0.01202 -0.15018 0.23534 0.20194 -0.24019 11 1PY -0.01288 -0.08344 0.09665 0.10257 -0.11869 12 1PZ 0.02184 0.13760 -0.17672 -0.19133 0.18595 13 4 C 1S -0.01070 -0.01253 -0.02668 0.02756 -0.00701 14 1PX 0.21653 0.24562 0.04676 -0.25818 0.21641 15 1PY 0.00684 0.01761 -0.00766 -0.01300 -0.00923 16 1PZ -0.18437 -0.18309 -0.00191 0.17667 -0.22429 17 5 H 1S 0.00150 0.00231 0.01606 0.01217 -0.03457 18 6 H 1S -0.01232 -0.00695 -0.00676 -0.01114 0.00688 19 7 C 1S 0.02056 0.02165 0.00008 -0.00110 0.01138 20 1PX -0.01069 0.02422 -0.19761 0.12827 0.17404 21 1PY -0.03739 -0.03787 -0.08850 0.06881 0.03165 22 1PZ 0.05967 -0.00729 0.38394 -0.24268 -0.34153 23 8 C 1S -0.03112 -0.00796 -0.03107 -0.01465 -0.00523 24 1PX -0.08214 0.10623 -0.14681 -0.22309 -0.22250 25 1PY -0.00679 0.02820 -0.02999 -0.04768 -0.08126 26 1PZ 0.03874 -0.22948 0.19327 0.38040 0.26095 27 9 C 1S -0.00767 -0.01084 0.00802 0.00773 -0.01952 28 1PX 0.03082 -0.01830 0.19703 -0.09489 -0.13232 29 1PY 0.01792 -0.00317 0.08252 -0.04380 -0.05217 30 1PZ -0.08625 0.00482 -0.36329 0.20237 0.19942 31 10 C 1S 0.00318 -0.00166 0.02034 0.00043 0.00945 32 1PX 0.05773 -0.13735 0.13978 0.18059 0.12117 33 1PY 0.01173 -0.04106 0.01461 0.05435 0.02349 34 1PZ -0.08587 0.22075 -0.19783 -0.29086 -0.18836 35 11 O 1S -0.00202 0.10906 -0.01227 0.01830 0.08650 36 1PX 0.07006 0.27404 0.08421 0.26096 -0.07297 37 1PY 0.03057 0.04524 0.05279 0.04352 0.12717 38 1PZ -0.33393 0.16347 0.01820 -0.03804 0.10240 39 12 S 1S 0.03832 -0.14864 -0.08505 -0.08790 0.00622 40 1PX -0.20576 -0.28617 -0.01813 -0.25758 0.35746 41 1PY -0.08397 0.53691 0.06230 0.28523 0.10931 42 1PZ 0.68931 -0.07573 -0.17266 0.07525 -0.01424 43 1D 0 -0.02055 -0.13317 -0.01112 -0.08233 0.03251 44 1D+1 -0.04793 0.08820 0.03381 0.07175 -0.06658 45 1D-1 0.05797 0.01629 0.03351 0.04773 0.00217 46 1D+2 0.01853 0.03474 0.01904 0.01819 -0.12419 47 1D-2 -0.01574 0.02774 0.02326 0.02573 0.04206 48 13 O 1S -0.00554 0.09097 0.02845 0.06670 -0.09146 49 1PX 0.13165 -0.20696 -0.09434 -0.11520 0.14184 50 1PY 0.05238 -0.29627 -0.05177 -0.15232 -0.03517 51 1PZ -0.33704 -0.06303 0.04233 -0.10601 0.09586 52 14 H 1S -0.00598 -0.01623 0.01665 0.01627 0.01437 53 15 H 1S -0.00043 -0.00203 0.02566 -0.00096 -0.01380 54 16 H 1S -0.00844 -0.00364 -0.00963 0.00162 -0.01425 55 17 H 1S 0.00234 0.00554 -0.00051 -0.00634 0.01105 56 18 H 1S 0.00613 0.01148 -0.00506 -0.00630 0.01254 57 19 H 1S -0.00165 -0.00632 0.00275 0.00363 -0.00914 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14824 0.16324 1 1 C 1S -0.00517 0.00603 -0.00642 -0.11462 -0.10069 2 1PX 0.08636 -0.03339 0.01532 0.08624 0.10316 3 1PY 0.03283 0.13883 0.07446 0.05452 0.56054 4 1PZ -0.06803 -0.04661 0.10128 0.17996 0.07229 5 2 C 1S -0.03533 0.10202 -0.10541 -0.14577 -0.01382 6 1PX -0.04030 -0.22516 0.27512 0.34649 -0.12167 7 1PY 0.01568 0.10624 0.03967 -0.07886 0.26629 8 1PZ 0.08917 -0.17208 0.12320 0.21284 -0.14838 9 3 C 1S 0.03033 0.24026 -0.03818 0.25454 -0.01384 10 1PX 0.18805 -0.28910 0.03829 -0.16086 0.18269 11 1PY 0.08799 0.37296 -0.03662 0.24560 -0.05075 12 1PZ -0.14823 -0.06442 0.15553 0.00768 0.24204 13 4 C 1S 0.01544 -0.00608 0.00292 0.04215 0.12094 14 1PX -0.10831 0.02456 0.11133 0.11309 0.21532 15 1PY 0.01319 0.07634 0.06881 0.15283 0.37858 16 1PZ 0.10437 -0.03874 0.07382 0.08041 0.31450 17 5 H 1S 0.04579 0.03754 0.13329 -0.03637 0.15873 18 6 H 1S -0.03124 -0.05718 -0.15500 -0.02116 -0.16138 19 7 C 1S 0.01257 -0.10051 0.24996 -0.39805 -0.00118 20 1PX -0.05143 -0.24341 0.25787 -0.22756 0.08335 21 1PY 0.01132 0.50766 0.35486 0.04046 -0.17091 22 1PZ 0.15089 -0.02204 0.15506 -0.13781 -0.03506 23 8 C 1S 0.01058 -0.19840 -0.11525 0.40098 0.01028 24 1PX 0.14027 -0.16677 0.37427 0.20522 -0.17683 25 1PY 0.05797 0.25046 0.35527 -0.23378 -0.05006 26 1PZ -0.10490 -0.06589 0.33844 0.10589 -0.07546 27 9 C 1S 0.01403 -0.03809 0.02441 0.09154 0.01677 28 1PX 0.05676 -0.09049 0.08114 0.04539 0.02889 29 1PY 0.02198 0.08560 0.05542 0.00485 -0.04474 30 1PZ -0.06348 -0.02413 0.08034 0.03677 0.02203 31 10 C 1S -0.00536 -0.05080 0.02318 -0.05984 -0.02488 32 1PX -0.05222 -0.07511 0.08247 0.00252 -0.03976 33 1PY -0.00585 0.10595 0.04128 0.02380 0.02498 34 1PZ 0.08585 -0.02474 0.03973 -0.00528 -0.03965 35 11 O 1S 0.13654 0.00068 -0.00375 -0.00040 0.00041 36 1PX 0.09614 0.01384 -0.01709 0.01301 -0.01232 37 1PY 0.33286 -0.00200 -0.02359 -0.00255 -0.00246 38 1PZ -0.00760 -0.00467 0.00685 -0.01130 -0.00050 39 12 S 1S -0.01183 -0.00517 0.00398 -0.00051 0.00245 40 1PX 0.50198 -0.00168 -0.02904 -0.01114 0.00184 41 1PY 0.36949 0.00293 -0.02398 0.00342 -0.01078 42 1PZ 0.25185 -0.00469 -0.01047 0.01191 0.00164 43 1D 0 -0.01983 -0.00129 0.00564 -0.00083 0.00152 44 1D+1 -0.05457 -0.00223 0.00281 0.00685 -0.00333 45 1D-1 0.08703 0.00479 -0.01026 0.00519 -0.00017 46 1D+2 -0.26598 -0.00298 0.01717 -0.00191 0.00411 47 1D-2 0.12395 -0.00398 -0.01309 -0.00206 -0.00712 48 13 O 1S -0.15055 0.00211 0.00777 0.00153 -0.00062 49 1PX 0.26868 -0.00670 -0.01169 0.00043 0.00113 50 1PY -0.14302 -0.00073 0.01014 -0.00202 0.00551 51 1PZ 0.04037 0.00091 -0.00413 -0.00921 0.00046 52 14 H 1S -0.01062 0.08191 -0.11595 -0.13935 -0.04164 53 15 H 1S 0.01102 0.14702 -0.01787 0.05722 0.05662 54 16 H 1S 0.01588 -0.06713 0.13950 0.07413 -0.05841 55 17 H 1S -0.01444 -0.02325 -0.17778 0.04579 0.04591 56 18 H 1S -0.00782 -0.17102 -0.02051 -0.06580 0.06327 57 19 H 1S 0.01133 0.12561 0.13603 -0.05529 -0.05356 41 42 43 44 45 V V V V V Eigenvalues -- 0.16933 0.18462 0.19321 0.20272 0.20750 1 1 C 1S 0.22641 0.46711 -0.07033 -0.19871 0.11405 2 1PX -0.16939 -0.06818 -0.16034 0.01168 -0.00635 3 1PY 0.29151 0.00728 0.02802 -0.10578 -0.05486 4 1PZ -0.18787 -0.11107 -0.18416 0.04945 -0.00180 5 2 C 1S -0.33714 -0.19568 -0.15781 0.17378 -0.19804 6 1PX 0.10391 -0.04560 -0.07180 0.07025 -0.06023 7 1PY 0.34927 0.22105 -0.05240 -0.13478 -0.18327 8 1PZ -0.05497 -0.11417 -0.06514 0.08722 -0.07707 9 3 C 1S -0.27545 0.32597 -0.09258 -0.09621 -0.15387 10 1PX -0.18484 0.12392 -0.04569 -0.04605 0.13994 11 1PY -0.02447 -0.11755 0.14235 -0.00041 0.31315 12 1PZ -0.28994 0.11878 0.06567 -0.06658 0.29506 13 4 C 1S 0.16798 -0.34210 -0.11143 0.14797 -0.19039 14 1PX -0.24139 0.08217 -0.03109 -0.01044 0.01159 15 1PY 0.06169 -0.25680 0.03954 -0.00034 -0.08238 16 1PZ -0.32361 0.14020 -0.06388 -0.03877 0.01525 17 5 H 1S 0.00695 -0.27686 0.20098 0.03112 0.49559 18 6 H 1S -0.05955 0.03653 0.22236 -0.07554 0.34498 19 7 C 1S 0.05602 -0.12242 -0.36938 -0.09399 0.10689 20 1PX -0.05776 0.10852 0.33256 0.16222 -0.15444 21 1PY -0.07235 0.00756 0.05030 -0.03395 -0.01715 22 1PZ -0.02074 0.04270 0.16919 0.09429 -0.10986 23 8 C 1S 0.21097 0.15448 -0.09618 0.32464 0.09789 24 1PX 0.08458 -0.09495 0.01777 -0.23649 -0.02068 25 1PY 0.02162 0.11190 -0.12285 0.38856 0.09665 26 1PZ 0.09359 -0.00575 -0.00472 -0.08867 0.01182 27 9 C 1S -0.06163 0.10410 0.21605 0.05866 -0.04548 28 1PX -0.05755 0.13013 0.43288 0.19448 -0.16016 29 1PY -0.05560 0.01201 0.05881 -0.10221 -0.19869 30 1PZ -0.05130 0.07326 0.24132 0.07041 -0.11716 31 10 C 1S -0.09588 -0.11790 0.04756 -0.19425 -0.06972 32 1PX 0.00057 -0.08448 0.05307 -0.25050 0.02434 33 1PY 0.11727 0.17395 -0.14492 0.46731 0.14624 34 1PZ 0.00576 -0.03490 0.00573 -0.07209 0.03873 35 11 O 1S -0.00368 -0.00051 -0.00073 -0.00030 -0.00119 36 1PX -0.00552 0.00489 0.00498 -0.00202 -0.00239 37 1PY -0.00968 0.00414 -0.00518 -0.00013 -0.00076 38 1PZ 0.00966 -0.01268 -0.00545 0.00750 -0.00537 39 12 S 1S 0.00556 0.00277 -0.00339 -0.00075 -0.00122 40 1PX -0.01796 -0.00273 0.00039 -0.00013 0.00077 41 1PY -0.00689 0.00006 0.00322 -0.00145 -0.00017 42 1PZ 0.00910 0.01258 0.00228 -0.00988 0.00144 43 1D 0 -0.01040 -0.00433 -0.00156 0.00751 0.00340 44 1D+1 0.00887 0.01053 -0.00620 -0.00205 -0.00422 45 1D-1 -0.00541 0.01105 -0.00856 -0.00323 -0.01119 46 1D+2 -0.00002 -0.00613 0.00041 0.00179 0.00319 47 1D-2 -0.00491 -0.00107 -0.00410 0.00241 -0.00279 48 13 O 1S 0.00240 -0.00075 -0.00005 0.00120 -0.00035 49 1PX 0.00054 0.00422 -0.00070 -0.00381 0.00048 50 1PY 0.00195 -0.00105 0.00014 0.00038 0.00096 51 1PZ -0.00643 -0.00317 -0.00187 0.00183 -0.00069 52 14 H 1S 0.08477 -0.25380 0.28184 0.10626 -0.08278 53 15 H 1S 0.15354 -0.00723 0.16924 -0.11213 0.07189 54 16 H 1S 0.09158 -0.01186 0.01018 -0.14455 0.08668 55 17 H 1S -0.04252 -0.01893 0.06314 -0.12008 -0.10534 56 18 H 1S 0.05687 0.00146 0.08544 0.17596 0.07064 57 19 H 1S -0.05438 0.00774 0.09510 -0.05802 -0.23006 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22191 1 1 C 1S 0.20683 0.20429 -0.00297 0.02030 -0.07079 2 1PX 0.16371 0.20998 0.17330 -0.12956 -0.04086 3 1PY -0.03250 -0.06877 0.12294 -0.09544 0.03816 4 1PZ 0.18540 0.22360 0.18941 -0.14103 -0.03691 5 2 C 1S 0.00275 0.18733 -0.13625 0.14448 -0.15527 6 1PX -0.00163 -0.05766 -0.15681 0.09271 0.03435 7 1PY 0.01849 0.10412 -0.26241 0.20720 -0.13047 8 1PZ -0.01266 -0.01607 -0.13605 0.08577 -0.00047 9 3 C 1S -0.25690 -0.06212 0.01155 -0.02857 0.09115 10 1PX -0.01204 -0.11452 -0.05005 0.07361 0.02537 11 1PY 0.13366 0.11621 -0.11214 0.18788 -0.07712 12 1PZ 0.00999 -0.09075 -0.12436 0.14981 0.00321 13 4 C 1S 0.08141 0.05206 0.13816 -0.04652 -0.05404 14 1PX -0.09531 -0.10268 -0.02186 0.06378 0.02285 15 1PY -0.06612 -0.01405 0.14512 -0.22770 0.08446 16 1PZ -0.13641 -0.14183 -0.01483 0.06266 0.04493 17 5 H 1S 0.27309 0.06409 -0.15820 0.20806 -0.10967 18 6 H 1S -0.00846 -0.19415 0.38897 -0.31464 0.17758 19 7 C 1S -0.04077 -0.11541 0.00372 -0.02933 0.15428 20 1PX 0.08770 0.04290 -0.02687 -0.14154 -0.09089 21 1PY -0.13237 0.15246 -0.04881 -0.09681 0.09988 22 1PZ 0.02022 0.06845 -0.01343 -0.10232 -0.02900 23 8 C 1S 0.06421 -0.17786 0.00926 0.08709 0.03148 24 1PX -0.01092 -0.03968 -0.09143 -0.06768 0.13642 25 1PY 0.01234 -0.07198 0.03378 -0.06063 0.18633 26 1PZ 0.00411 -0.04013 -0.05172 -0.05273 0.11846 27 9 C 1S 0.04392 -0.03496 -0.27803 -0.35873 -0.26424 28 1PX -0.01342 0.23393 0.12486 0.09751 0.03703 29 1PY 0.36457 -0.36749 0.16101 0.12242 -0.14587 30 1PZ 0.07469 0.03390 0.09793 0.08133 -0.01275 31 10 C 1S 0.01723 0.00298 -0.10053 -0.20399 -0.20802 32 1PX -0.25692 0.08642 0.18865 0.12393 -0.29594 33 1PY -0.07629 -0.14623 0.12828 -0.02609 -0.25754 34 1PZ -0.17754 0.02754 0.13991 0.07005 -0.23515 35 11 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 36 1PX -0.00401 0.00218 0.00238 -0.00059 0.00038 37 1PY -0.00400 -0.00161 0.00142 0.00027 0.00127 38 1PZ 0.00833 0.00618 -0.00035 0.00060 -0.00473 39 12 S 1S 0.00175 -0.00005 -0.00130 0.00048 -0.00034 40 1PX -0.00026 0.00254 0.00199 -0.00053 -0.00239 41 1PY -0.00326 -0.00200 0.00224 -0.00296 0.00100 42 1PZ -0.00459 -0.00736 0.00353 -0.00395 0.00585 43 1D 0 -0.00174 -0.00152 -0.00610 0.00530 -0.00058 44 1D+1 -0.00304 -0.00446 -0.00387 0.00268 0.00486 45 1D-1 -0.00505 0.00530 -0.00065 0.00305 -0.00163 46 1D+2 0.00201 -0.00060 -0.00083 -0.00035 -0.00085 47 1D-2 -0.00492 -0.00528 0.00503 -0.00430 0.00361 48 13 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 49 1PX -0.00140 -0.00347 0.00194 -0.00235 0.00240 50 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 51 1PZ 0.00332 0.00538 -0.00043 0.00099 -0.00384 52 14 H 1S -0.35674 -0.39870 -0.21248 0.14595 0.08601 53 15 H 1S -0.04166 0.03463 0.02632 -0.18761 0.08508 54 16 H 1S -0.29940 0.05862 0.26809 0.25398 -0.20057 55 17 H 1S 0.21235 0.08424 -0.15660 0.11020 0.51865 56 18 H 1S -0.27827 0.42173 0.14434 0.20465 0.30180 57 19 H 1S 0.28232 -0.20545 0.38949 0.38592 0.07555 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26997 0.28010 0.28578 1 1 C 1S -0.02495 0.03214 0.00149 0.00116 0.00573 2 1PX 0.02907 -0.04110 -0.00258 0.00650 0.00021 3 1PY -0.20449 0.04919 0.00205 -0.00056 0.00604 4 1PZ 0.02819 -0.04994 0.00219 -0.01370 -0.00004 5 2 C 1S 0.16774 -0.09327 0.00056 -0.01603 -0.02207 6 1PX 0.07166 0.02394 0.00105 -0.01320 -0.02569 7 1PY 0.02265 0.04780 0.00435 -0.00154 0.01266 8 1PZ 0.10134 0.00157 -0.00488 0.03221 0.02591 9 3 C 1S -0.00071 0.04592 -0.00886 -0.00444 0.00509 10 1PX 0.10029 -0.00693 -0.01682 -0.00563 0.00414 11 1PY -0.09139 0.05924 0.00306 -0.00412 0.00088 12 1PZ 0.08453 0.01656 0.01692 0.00583 -0.01472 13 4 C 1S -0.42298 0.02796 0.00092 -0.00132 0.00532 14 1PX -0.16020 0.04275 0.00394 0.00037 -0.00124 15 1PY 0.34497 -0.08105 -0.00084 0.00176 -0.00318 16 1PZ -0.13272 0.04511 -0.00209 -0.00201 0.00029 17 5 H 1S -0.01857 0.00689 0.00199 0.00115 -0.00125 18 6 H 1S -0.17401 0.03748 -0.00149 0.00309 0.00307 19 7 C 1S 0.05599 -0.01205 -0.00166 0.00234 -0.00069 20 1PX -0.02170 -0.12879 0.00354 -0.00054 -0.00042 21 1PY -0.10263 0.02362 0.00278 -0.00124 0.00042 22 1PZ -0.04511 -0.06615 -0.00236 -0.00118 -0.00026 23 8 C 1S 0.05475 -0.02630 -0.00182 0.00406 0.00091 24 1PX -0.03722 0.13240 -0.00054 0.00023 0.00721 25 1PY -0.00477 -0.18002 0.00078 0.00238 -0.00230 26 1PZ -0.03265 0.05182 -0.00054 0.00526 -0.00381 27 9 C 1S -0.11585 -0.25920 0.00164 -0.00129 -0.00040 28 1PX -0.00819 0.09642 0.00052 -0.00141 0.00057 29 1PY 0.06713 -0.05420 -0.00045 0.00036 0.00004 30 1PZ 0.01434 0.03807 0.00196 -0.00089 0.00042 31 10 C 1S 0.05206 0.51544 -0.00096 -0.00107 0.00176 32 1PX -0.01433 -0.13027 0.00054 -0.00087 -0.00116 33 1PY 0.09819 0.13260 -0.00121 0.00235 -0.00151 34 1PZ 0.01165 -0.05290 0.00053 -0.00295 0.00080 35 11 O 1S -0.00073 -0.00030 -0.05962 0.00355 0.04824 36 1PX -0.00290 0.00217 -0.01563 -0.01400 0.08560 37 1PY 0.00330 -0.00130 -0.22214 0.00543 0.09590 38 1PZ -0.00259 -0.00301 -0.03801 0.05012 0.07632 39 12 S 1S -0.00022 0.00132 0.11261 -0.00141 -0.06866 40 1PX 0.00311 -0.00198 0.00966 0.00763 -0.03177 41 1PY 0.00033 0.00182 -0.01044 0.01081 0.06840 42 1PZ -0.00601 0.00507 -0.01027 -0.04058 0.01513 43 1D 0 0.01176 -0.00560 -0.03852 -0.14923 0.93178 44 1D+1 0.00080 0.00461 0.13880 -0.55114 -0.21483 45 1D-1 -0.00125 0.00181 0.20926 0.74320 -0.00164 46 1D+2 0.00373 -0.00197 0.37189 0.24742 0.15417 47 1D-2 0.00502 0.00055 0.81898 -0.21142 0.08417 48 13 O 1S -0.00005 -0.00051 -0.06137 0.00277 0.04171 49 1PX -0.00060 0.00241 0.18724 -0.03508 -0.09588 50 1PY 0.00058 -0.00094 -0.12311 -0.00272 -0.02286 51 1PZ 0.00224 -0.00198 0.06377 0.08931 -0.07443 52 14 H 1S -0.02316 0.02820 -0.00087 0.00318 -0.00349 53 15 H 1S 0.65575 -0.10204 -0.00196 0.00234 -0.00439 54 16 H 1S -0.05171 -0.48783 0.00116 -0.00103 -0.00114 55 17 H 1S -0.10174 -0.37951 0.00119 -0.00016 -0.00033 56 18 H 1S 0.03680 0.29113 -0.00035 -0.00002 0.00055 57 19 H 1S 0.12948 0.15884 -0.00070 0.00026 0.00058 56 57 V V Eigenvalues -- 0.29139 0.32246 1 1 C 1S -0.00352 0.00032 2 1PX 0.00104 -0.00046 3 1PY -0.00162 -0.00050 4 1PZ -0.00069 -0.00126 5 2 C 1S 0.00539 0.00155 6 1PX -0.00174 0.00081 7 1PY -0.01425 -0.00019 8 1PZ -0.01381 -0.00143 9 3 C 1S -0.01679 0.01311 10 1PX -0.02381 0.01743 11 1PY -0.00780 0.00865 12 1PZ 0.02158 -0.02347 13 4 C 1S 0.00064 0.00158 14 1PX 0.00180 -0.00330 15 1PY 0.00288 -0.00059 16 1PZ -0.00384 0.00139 17 5 H 1S 0.00503 0.00028 18 6 H 1S 0.00632 -0.00086 19 7 C 1S 0.00011 0.00062 20 1PX 0.00329 0.00184 21 1PY -0.00004 0.00045 22 1PZ -0.00060 -0.00204 23 8 C 1S -0.00283 0.00072 24 1PX 0.00048 -0.00227 25 1PY -0.00073 -0.00005 26 1PZ -0.00386 0.00094 27 9 C 1S 0.00128 -0.00007 28 1PX 0.00017 0.00032 29 1PY 0.00052 -0.00023 30 1PZ 0.00007 0.00095 31 10 C 1S 0.00092 -0.00032 32 1PX 0.00037 0.00020 33 1PY -0.00132 0.00057 34 1PZ 0.00206 -0.00028 35 11 O 1S -0.01557 0.07620 36 1PX -0.06427 0.15200 37 1PY -0.06087 0.11261 38 1PZ 0.11189 0.05322 39 12 S 1S 0.03022 0.01905 40 1PX 0.01961 0.18588 41 1PY -0.01601 0.09810 42 1PZ 0.00144 0.06662 43 1D 0 0.22069 -0.04777 44 1D+1 0.71719 0.21451 45 1D-1 0.56755 -0.21124 46 1D+2 -0.13743 0.78410 47 1D-2 -0.22508 -0.35222 48 13 O 1S -0.02154 -0.10666 49 1PX 0.09259 0.21973 50 1PY 0.01572 0.08776 51 1PZ -0.10896 0.07937 52 14 H 1S 0.00233 -0.00003 53 15 H 1S 0.00114 -0.00018 54 16 H 1S 0.00053 0.00008 55 17 H 1S -0.00027 -0.00007 56 18 H 1S -0.00082 0.00039 57 19 H 1S -0.00064 0.00045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11122 2 1PX 0.03662 0.96948 3 1PY -0.00331 -0.00210 0.95410 4 1PZ 0.06540 0.09034 0.00475 0.96205 5 2 C 1S 0.29483 -0.10470 0.41960 -0.25296 1.12157 6 1PX 0.10928 0.34565 0.13107 -0.33718 0.04330 7 1PY -0.42902 0.13652 -0.44371 0.30517 0.05751 8 1PZ 0.21875 -0.43971 0.31988 0.28807 -0.01482 9 3 C 1S 0.00338 0.01657 -0.00150 -0.00725 -0.02703 10 1PX 0.00467 0.04438 0.00367 -0.05019 -0.03162 11 1PY -0.00377 0.01270 0.00446 -0.03629 -0.02424 12 1PZ -0.00883 -0.01823 0.02015 0.04603 0.01439 13 4 C 1S 0.28347 -0.18204 -0.41751 -0.17284 0.00013 14 1PX 0.13195 0.30363 -0.19429 -0.32061 -0.00266 15 1PY 0.42376 -0.21543 -0.45954 -0.23575 -0.01287 16 1PZ 0.20353 -0.33543 -0.27233 0.17610 0.00420 17 5 H 1S 0.04498 -0.03045 -0.05434 -0.02059 0.01052 18 6 H 1S -0.01246 -0.00920 -0.00263 0.02019 0.56362 19 7 C 1S -0.02208 0.01962 0.00451 0.00119 -0.01292 20 1PX -0.01458 0.00130 0.01266 0.01044 -0.00572 21 1PY 0.00335 -0.03429 -0.01761 0.02622 -0.01663 22 1PZ -0.00973 0.03095 -0.00903 -0.02071 -0.00551 23 8 C 1S -0.00171 -0.00116 -0.00645 0.02172 0.26720 24 1PX -0.00421 -0.00355 -0.01528 0.03444 0.40135 25 1PY 0.00062 0.02041 0.00118 -0.00415 -0.02936 26 1PZ 0.00157 -0.01682 0.00082 0.01196 0.23226 27 9 C 1S 0.00405 -0.00218 0.00089 -0.00086 0.01854 28 1PX 0.00729 -0.01412 0.00061 0.00930 0.02935 29 1PY 0.00162 -0.00459 0.00099 0.00366 0.00902 30 1PZ 0.00259 0.01753 -0.00392 -0.02166 0.00039 31 10 C 1S 0.02061 0.00199 0.02487 -0.02468 -0.01933 32 1PX 0.02909 -0.06160 0.03953 0.02749 -0.03278 33 1PY -0.01466 -0.02470 -0.01770 0.03869 0.00219 34 1PZ -0.01714 0.11516 -0.02999 -0.08361 -0.00954 35 11 O 1S -0.00371 -0.00783 0.00050 0.01319 0.00838 36 1PX 0.00247 0.06887 -0.00673 -0.06667 0.01149 37 1PY 0.00150 0.05383 -0.00166 -0.04924 -0.00625 38 1PZ -0.02321 -0.11080 -0.00083 0.11843 -0.03085 39 12 S 1S -0.00141 -0.07380 0.00667 0.06504 0.01587 40 1PX -0.00239 -0.00403 0.00074 0.01082 -0.06050 41 1PY -0.01363 -0.05074 0.00080 0.06673 0.02364 42 1PZ 0.01953 0.09572 0.00258 -0.10421 0.12183 43 1D 0 0.00556 0.00082 0.00642 -0.00867 0.00666 44 1D+1 -0.00277 -0.00365 -0.00301 0.00824 -0.02525 45 1D-1 -0.00091 0.03298 -0.00337 -0.02872 0.01018 46 1D+2 0.00165 0.01682 0.00059 -0.01730 0.00952 47 1D-2 0.00278 0.01579 0.00065 -0.01770 -0.00719 48 13 O 1S -0.00095 0.00424 -0.00083 -0.00557 0.00275 49 1PX 0.00521 -0.01666 0.00481 0.01433 0.02008 50 1PY 0.00939 0.01003 0.00268 -0.01854 -0.00963 51 1PZ -0.01447 -0.07341 -0.00129 0.07585 -0.05720 52 14 H 1S 0.57070 0.54113 -0.00706 0.58645 -0.02178 53 15 H 1S -0.01434 0.01581 0.00502 -0.00163 0.03928 54 16 H 1S -0.00621 -0.00340 -0.00760 0.01234 0.05551 55 17 H 1S 0.00380 -0.00052 0.00337 -0.00507 -0.01938 56 18 H 1S -0.00205 0.00430 0.00214 -0.00139 0.00494 57 19 H 1S -0.00130 -0.00189 -0.00192 0.00240 -0.00800 6 7 8 9 10 6 1PX 1.06008 7 1PY 0.02662 1.07336 8 1PZ -0.05034 0.03881 1.09468 9 3 C 1S -0.01249 0.01800 0.02822 1.12800 10 1PX -0.15340 0.03501 0.16989 -0.03860 0.85589 11 1PY -0.04712 0.00821 0.08150 -0.05938 -0.02060 12 1PZ 0.10415 -0.00943 -0.14691 -0.02311 0.10048 13 4 C 1S 0.00353 0.01405 0.00210 0.29647 0.27200 14 1PX -0.04978 0.01831 0.06472 -0.26164 0.22191 15 1PY -0.00662 0.03191 -0.01958 0.02742 0.05048 16 1PZ 0.04055 0.00960 -0.03761 -0.43083 -0.62367 17 5 H 1S 0.00283 -0.00371 -0.00688 0.57204 -0.16138 18 6 H 1S 0.30479 0.68838 0.26690 0.01125 0.01259 19 7 C 1S 0.02133 0.00743 0.02253 0.26398 -0.25816 20 1PX 0.01049 -0.00790 0.00892 0.28218 -0.10774 21 1PY 0.03673 0.01326 0.02232 -0.36383 0.36378 22 1PZ 0.01130 -0.00350 0.00541 0.06412 -0.14472 23 8 C 1S -0.39846 0.01438 -0.26259 -0.01034 0.01738 24 1PX -0.40400 0.03106 -0.41712 0.00701 0.00663 25 1PY 0.04179 0.08678 0.02299 0.01384 -0.02878 26 1PZ -0.41267 0.02402 -0.00861 0.00605 -0.00361 27 9 C 1S -0.03250 0.00019 -0.01248 -0.01924 0.00524 28 1PX -0.02425 -0.00214 -0.03858 -0.01870 0.01972 29 1PY 0.00094 -0.00099 -0.01632 0.02634 0.00875 30 1PZ -0.05014 0.00983 0.03822 -0.01034 -0.03291 31 10 C 1S 0.00641 -0.01339 0.00687 0.01896 -0.02367 32 1PX 0.00167 0.00248 0.04708 0.01277 0.01539 33 1PY -0.02062 -0.00306 -0.00965 -0.02485 0.04065 34 1PZ 0.03377 0.00078 -0.03469 -0.00206 -0.05312 35 11 O 1S 0.03065 -0.00006 -0.03565 -0.00137 0.06187 36 1PX -0.01428 0.01301 0.00999 -0.06473 -0.19654 37 1PY -0.01877 0.01087 0.03681 -0.04084 -0.13303 38 1PZ -0.03291 0.00997 0.04176 0.05666 0.21532 39 12 S 1S 0.05823 -0.02037 -0.07935 0.02113 0.08523 40 1PX -0.08121 0.02660 0.16109 -0.00464 -0.01102 41 1PY 0.05499 0.01583 -0.08026 -0.02251 0.03278 42 1PZ 0.23901 -0.05690 -0.31097 -0.03016 -0.07268 43 1D 0 0.01913 -0.00991 -0.00916 0.00235 0.00700 44 1D+1 -0.04782 0.01552 0.07049 0.00196 -0.00953 45 1D-1 0.00664 0.00923 -0.00954 -0.00326 -0.04415 46 1D+2 0.00302 -0.00716 -0.02343 -0.00251 -0.00159 47 1D-2 -0.01652 0.00128 0.02899 -0.00026 -0.02257 48 13 O 1S -0.00486 -0.00085 -0.00644 0.00078 -0.00404 49 1PX 0.06039 -0.01226 -0.06103 0.00194 0.02255 50 1PY -0.01162 -0.00930 0.02117 0.00665 -0.02009 51 1PZ -0.09706 0.02022 0.13788 0.01123 0.03911 52 14 H 1S -0.00246 0.02215 -0.01157 0.04080 0.01988 53 15 H 1S 0.00144 -0.05074 0.04203 -0.01711 -0.00823 54 16 H 1S -0.06164 0.00975 -0.04186 0.00486 0.00011 55 17 H 1S 0.02080 -0.00046 0.01096 -0.00763 0.00691 56 18 H 1S -0.00360 -0.00154 -0.00648 0.05654 -0.04036 57 19 H 1S 0.01147 0.00173 0.00935 -0.02019 0.01085 11 12 13 14 15 11 1PY 0.99624 12 1PZ 0.08172 0.89700 13 4 C 1S -0.00983 0.41037 1.10465 14 1PX 0.14763 -0.64957 0.01529 1.12406 15 1PY 0.12792 -0.02712 -0.06546 -0.02237 1.06632 16 1PZ -0.08745 -0.16075 0.03471 -0.07026 -0.03617 17 5 H 1S -0.65888 -0.41736 -0.02061 0.01550 -0.00107 18 6 H 1S 0.00846 -0.00668 0.04518 0.02075 0.05782 19 7 C 1S 0.39146 -0.07923 -0.00472 0.02099 -0.01056 20 1PX 0.39174 -0.13683 -0.00582 0.01838 -0.00628 21 1PY -0.38558 0.07454 0.00794 -0.02007 0.01548 22 1PZ 0.05854 0.15148 -0.00015 -0.01690 0.01080 23 8 C 1S -0.02050 -0.00530 -0.02010 0.00983 -0.01548 24 1PX 0.02383 -0.00167 -0.00975 0.00262 -0.01625 25 1PY 0.02055 0.00308 0.01067 0.00177 0.00424 26 1PZ 0.01600 0.00110 -0.00793 0.05183 -0.00285 27 9 C 1S -0.00333 0.01300 0.01939 -0.00406 0.00370 28 1PX -0.02010 -0.00132 0.03458 -0.06704 -0.00228 29 1PY 0.01607 -0.01045 0.00335 -0.03135 -0.00145 30 1PZ -0.03535 0.02590 -0.01686 0.12530 0.01052 31 10 C 1S 0.02527 0.00054 0.00293 -0.00233 0.00010 32 1PX 0.02308 -0.01828 0.00379 0.01135 0.00112 33 1PY -0.02745 -0.00537 -0.00549 0.00582 -0.00277 34 1PZ -0.01185 0.03209 -0.00141 -0.02633 -0.00071 35 11 O 1S 0.03364 -0.04867 -0.00108 -0.06637 -0.00884 36 1PX -0.10839 0.18839 -0.00410 0.04140 0.00811 37 1PY -0.04374 0.11006 0.00116 0.01047 0.00174 38 1PZ 0.10352 -0.15421 -0.01605 -0.02936 -0.00792 39 12 S 1S 0.03859 -0.07203 -0.00191 -0.00183 -0.00104 40 1PX -0.00062 0.00518 -0.00228 0.05600 0.00362 41 1PY 0.01487 -0.01047 -0.00176 -0.08225 -0.01514 42 1PZ -0.02840 0.05660 -0.00586 -0.14345 -0.01022 43 1D 0 0.00542 -0.00575 0.00237 0.01490 0.00250 44 1D+1 -0.00835 0.00856 0.00378 0.02728 0.00315 45 1D-1 -0.02223 0.03332 0.00163 0.00874 0.00160 46 1D+2 -0.00329 0.00300 0.00208 -0.01684 -0.00231 47 1D-2 -0.01332 0.01616 -0.00056 0.01224 0.00192 48 13 O 1S -0.00292 0.00437 0.00147 -0.00176 0.00062 49 1PX 0.01154 -0.02053 -0.00369 -0.01762 -0.00310 50 1PY -0.00984 0.01087 0.00035 0.04771 0.00678 51 1PZ 0.01663 -0.03043 0.00109 0.08177 0.00627 52 14 H 1S -0.00600 0.06063 -0.01909 -0.00394 -0.02089 53 15 H 1S -0.01196 -0.00288 0.57364 0.29147 -0.68490 54 16 H 1S 0.00750 -0.00284 -0.00190 0.00606 -0.00188 55 17 H 1S -0.01155 0.00078 -0.00092 -0.00447 -0.00025 56 18 H 1S 0.06024 -0.02048 -0.00690 0.00271 -0.00345 57 19 H 1S -0.02120 0.00432 0.00448 -0.00273 0.00260 16 17 18 19 20 16 1PZ 1.05874 17 5 H 1S 0.02347 0.85487 18 6 H 1S 0.02265 0.00889 0.82859 19 7 C 1S 0.01364 -0.02186 0.04077 1.10002 20 1PX 0.02076 -0.02403 0.01946 0.01741 0.96571 21 1PY -0.02228 0.02701 0.05095 0.00375 0.00335 22 1PZ 0.00770 -0.01489 0.02017 0.01126 -0.00332 23 8 C 1S -0.00633 0.03911 -0.01211 0.27422 0.15391 24 1PX -0.02018 -0.02198 -0.01554 -0.16500 0.03951 25 1PY -0.01012 -0.05028 0.01203 -0.40798 -0.19758 26 1PZ -0.04070 -0.01917 -0.00223 -0.17145 -0.14822 27 9 C 1S -0.03515 -0.00896 -0.00617 0.33159 -0.43323 28 1PX -0.01392 -0.01305 -0.00932 0.45575 -0.26317 29 1PY 0.01613 -0.00866 -0.00431 0.05566 0.00332 30 1PZ -0.06974 0.01275 0.00004 0.24882 -0.61912 31 10 C 1S 0.00081 -0.00759 -0.00962 -0.01253 -0.00263 32 1PX -0.00816 -0.00412 -0.00160 0.00786 0.00585 33 1PY -0.00479 0.01059 0.00954 0.02847 0.02023 34 1PZ 0.01996 0.00178 0.00163 0.00629 0.00065 35 11 O 1S 0.04818 -0.00320 0.00406 -0.00968 -0.01320 36 1PX -0.02907 -0.00765 0.01101 0.01328 -0.01444 37 1PY -0.00871 -0.00724 0.01465 -0.00869 0.00568 38 1PZ 0.03292 -0.00370 -0.00030 -0.01205 -0.00988 39 12 S 1S 0.00452 0.00612 -0.00092 -0.00070 0.00401 40 1PX -0.03883 -0.00828 0.00117 0.00689 0.00035 41 1PY 0.05999 -0.02602 0.01253 -0.01495 -0.02697 42 1PZ 0.13221 -0.00589 0.01313 -0.01865 -0.03154 43 1D 0 -0.01424 -0.00216 -0.00079 0.00260 0.00275 44 1D+1 -0.02761 0.00468 0.00289 0.00210 0.00482 45 1D-1 -0.01158 0.00618 0.01001 0.00312 0.00537 46 1D+2 0.00855 0.00021 -0.00463 -0.00570 -0.00192 47 1D-2 -0.00907 0.00749 0.00216 -0.00138 0.00066 48 13 O 1S -0.00175 0.00194 -0.00003 0.00036 0.00239 49 1PX 0.02358 -0.00190 0.00054 -0.00373 -0.00642 50 1PY -0.03269 0.00920 -0.00507 0.00810 0.00974 51 1PZ -0.07009 0.00158 -0.00386 0.00903 0.01380 52 14 H 1S -0.01341 -0.01485 -0.01421 0.00439 0.00302 53 15 H 1S 0.26845 -0.01192 -0.00952 0.04526 0.04517 54 16 H 1S -0.00541 -0.00334 0.00487 -0.01736 -0.00766 55 17 H 1S 0.00488 0.00977 0.01705 0.05386 0.02313 56 18 H 1S 0.01462 0.00190 -0.00312 -0.00681 0.00588 57 19 H 1S -0.00590 0.01791 0.00952 -0.00876 0.01473 21 22 23 24 25 21 1PY 0.96931 22 1PZ -0.00394 0.97307 23 8 C 1S 0.40853 0.17189 1.08530 24 1PX -0.22190 -0.16046 -0.00221 0.93229 25 1PY -0.47117 -0.25246 -0.00929 -0.00451 0.94338 26 1PZ -0.26593 0.10183 -0.00435 -0.00799 -0.00211 27 9 C 1S -0.04443 -0.23943 -0.01139 0.00811 0.01054 28 1PX 0.00634 -0.62395 -0.01356 0.00635 0.02350 29 1PY 0.15471 -0.17269 -0.02351 0.00140 0.02385 30 1PZ -0.16041 0.57937 -0.00824 -0.00335 0.00945 31 10 C 1S -0.01636 -0.00449 0.33247 -0.23163 0.43335 32 1PX -0.00423 -0.00502 0.24156 0.19374 0.36115 33 1PY 0.02942 0.01764 -0.45964 0.36249 -0.40618 34 1PZ 0.00587 0.01072 0.07234 -0.39446 -0.01422 35 11 O 1S 0.00149 0.00909 -0.00315 -0.00240 0.00240 36 1PX -0.01214 0.03092 0.02067 0.02190 -0.00479 37 1PY 0.00945 -0.01561 -0.00112 0.00661 -0.00150 38 1PZ 0.00645 0.00587 -0.02079 -0.02338 0.00804 39 12 S 1S -0.00227 -0.00401 -0.01454 -0.01119 0.00363 40 1PX -0.01748 0.00902 -0.02223 -0.04349 0.00541 41 1PY 0.01055 0.01292 -0.00229 0.00485 0.00829 42 1PZ 0.00849 0.01667 0.01310 0.02569 -0.00459 43 1D 0 -0.00500 0.00059 -0.00591 -0.00779 0.00088 44 1D+1 0.00155 -0.00432 -0.00073 -0.00751 0.00031 45 1D-1 -0.00172 -0.00303 0.00605 0.01044 -0.00182 46 1D+2 0.00942 -0.00428 0.00941 0.01619 -0.00329 47 1D-2 0.00147 -0.00157 0.00029 -0.00224 -0.00167 48 13 O 1S 0.00368 -0.00322 0.00733 0.01073 -0.00175 49 1PX -0.00509 0.00417 -0.01489 -0.01199 0.00489 50 1PY -0.00931 0.00007 -0.00068 -0.00438 -0.00299 51 1PZ -0.00976 -0.00510 -0.01471 -0.02737 0.00328 52 14 H 1S -0.00303 0.00418 0.04557 0.06104 -0.00532 53 15 H 1S -0.05097 0.00354 0.00539 0.00403 -0.00335 54 16 H 1S -0.02226 -0.00836 -0.00815 -0.01129 -0.01651 55 17 H 1S 0.06868 0.02652 -0.00789 0.01689 0.00158 56 18 H 1S 0.01517 0.00844 -0.01741 0.00925 0.02096 57 19 H 1S -0.01345 0.00280 0.05356 -0.02924 -0.06496 26 27 28 29 30 26 1PZ 0.93959 27 9 C 1S 0.00544 1.12360 28 1PX 0.00316 -0.05738 1.03871 29 1PY 0.00261 -0.00701 -0.02435 1.14752 30 1PZ 0.01365 -0.03329 0.00216 0.01670 1.01775 31 10 C 1S -0.07301 -0.01892 0.00498 -0.01668 0.00166 32 1PX -0.39913 0.01719 -0.07313 -0.01171 0.11996 33 1PY -0.01111 0.00601 -0.01312 -0.00937 0.03584 34 1PZ 0.68162 0.00465 0.08701 0.05174 -0.20020 35 11 O 1S 0.00025 0.00378 -0.00381 -0.00444 0.02065 36 1PX -0.00119 -0.00866 0.02640 0.01526 -0.07827 37 1PY -0.00210 -0.00070 0.00055 0.00101 -0.00105 38 1PZ 0.00289 0.00929 -0.01655 -0.01219 0.05623 39 12 S 1S -0.00727 0.00298 -0.01042 -0.00607 0.02910 40 1PX 0.03363 -0.00446 0.00195 0.00409 -0.01960 41 1PY -0.01321 0.00344 -0.01183 -0.00941 0.03619 42 1PZ -0.01230 0.00235 0.01308 0.00264 -0.01289 43 1D 0 0.00117 -0.00086 -0.00142 0.00033 -0.00066 44 1D+1 0.00489 -0.00081 -0.00043 0.00036 -0.00150 45 1D-1 -0.00230 -0.00185 0.00557 0.00384 -0.01608 46 1D+2 -0.00489 0.00135 -0.00149 -0.00143 0.00734 47 1D-2 0.00445 -0.00027 0.00241 0.00134 -0.00509 48 13 O 1S -0.00476 0.00045 0.00034 -0.00012 0.00083 49 1PX -0.00801 0.00052 -0.00437 -0.00237 0.01053 50 1PY 0.00486 -0.00223 0.00730 0.00538 -0.02226 51 1PZ 0.01429 -0.00149 -0.00708 -0.00134 0.00620 52 14 H 1S 0.02659 0.00453 0.00834 0.00184 -0.00422 53 15 H 1S 0.00524 -0.00505 -0.01086 0.00038 0.00239 54 16 H 1S -0.00694 0.00063 0.00305 0.01121 0.00323 55 17 H 1S 0.01345 0.00696 -0.00267 0.00514 -0.00230 56 18 H 1S 0.00932 0.55482 -0.49430 0.62999 -0.11312 57 19 H 1S -0.02891 0.55697 -0.24025 -0.71806 -0.28322 31 32 33 34 35 31 10 C 1S 1.12079 32 1PX -0.02807 1.11313 33 1PY 0.05685 0.04306 1.06565 34 1PZ -0.01154 0.02741 0.02325 1.10121 35 11 O 1S 0.00137 -0.00570 -0.00377 0.01146 1.88900 36 1PX -0.00291 0.01864 0.01119 -0.03627 -0.10067 37 1PY -0.00029 -0.00275 -0.00042 0.00371 -0.17365 38 1PZ 0.00358 0.00487 -0.00462 -0.00051 -0.09094 39 12 S 1S 0.00366 -0.01703 -0.01198 0.03438 0.04464 40 1PX -0.00313 0.01109 0.00627 -0.01916 -0.15185 41 1PY 0.00146 -0.00742 -0.00540 0.01608 -0.29188 42 1PZ 0.00427 -0.04099 -0.01595 0.06766 -0.06374 43 1D 0 0.00049 -0.00508 -0.00233 0.00900 -0.04646 44 1D+1 -0.00038 0.01075 0.00350 -0.01678 0.03743 45 1D-1 -0.00117 0.00100 0.00210 -0.00448 0.04910 46 1D+2 -0.00076 0.00187 0.00239 -0.00562 -0.00704 47 1D-2 -0.00025 0.00230 0.00137 -0.00434 0.09144 48 13 O 1S -0.00006 0.00331 0.00156 -0.00626 0.04103 49 1PX 0.00178 -0.02357 -0.01044 0.04161 -0.05456 50 1PY -0.00087 0.00020 0.00096 -0.00154 0.09877 51 1PZ -0.00125 0.01748 0.00551 -0.02686 -0.01585 52 14 H 1S -0.00647 -0.01323 0.00607 0.00711 0.00413 53 15 H 1S 0.00478 0.00636 -0.00393 -0.00488 0.00461 54 16 H 1S 0.55576 -0.68895 0.04942 -0.41873 -0.00080 55 17 H 1S 0.55656 0.29595 0.68439 0.31142 0.00007 56 18 H 1S 0.00138 -0.00626 -0.01050 -0.00377 -0.00225 57 19 H 1S 0.00654 -0.00674 0.00071 -0.00150 0.00077 36 37 38 39 40 36 1PX 1.56521 37 1PY -0.17896 1.57740 38 1PZ 0.01247 -0.03356 1.59256 39 12 S 1S 0.16761 0.10101 0.05735 1.87620 40 1PX 0.22938 -0.39340 -0.14640 -0.12422 0.78378 41 1PY -0.50822 -0.38215 -0.29901 0.22282 -0.05924 42 1PZ -0.14488 -0.21112 0.50498 -0.08115 0.00713 43 1D 0 0.00564 -0.13060 -0.15446 0.07077 -0.05971 44 1D+1 -0.03344 0.18578 -0.12515 -0.06502 0.05626 45 1D-1 0.08781 0.12647 -0.10715 -0.04749 0.00992 46 1D+2 -0.26800 0.14020 -0.04441 -0.07070 0.10687 47 1D-2 0.03254 0.30088 0.13710 -0.12452 0.00047 48 13 O 1S -0.05435 0.09272 -0.00500 0.06778 0.34652 49 1PX 0.11433 -0.11882 0.10145 -0.17776 -0.59309 50 1PY 0.22673 0.07465 0.13111 -0.10135 -0.09172 51 1PZ 0.12175 -0.00819 -0.21995 -0.02916 -0.37006 52 14 H 1S -0.00275 -0.00136 0.00621 0.00700 -0.00711 53 15 H 1S -0.01146 -0.00715 0.01701 0.00837 -0.00132 54 16 H 1S 0.00314 0.00098 -0.00381 -0.00239 -0.00194 55 17 H 1S -0.00036 -0.00025 -0.00019 0.00132 -0.00163 56 18 H 1S 0.00341 0.00037 -0.00496 -0.00080 0.00268 57 19 H 1S -0.00233 -0.00021 0.00166 0.00025 -0.00139 41 42 43 44 45 41 1PY 0.86205 42 1PZ -0.01609 0.82473 43 1D 0 0.09002 -0.00732 0.05996 44 1D+1 -0.06484 0.03882 -0.01317 0.09234 45 1D-1 -0.03891 -0.02832 -0.01188 0.03891 0.03758 46 1D+2 0.00622 0.03291 -0.03903 0.04245 0.00363 47 1D-2 -0.07626 0.01285 -0.07772 0.05702 0.05210 48 13 O 1S 0.00771 0.10620 -0.04697 0.05772 0.01615 49 1PX 0.05755 -0.38418 0.09440 -0.23809 -0.07340 50 1PY 0.53969 -0.05720 -0.07409 0.02222 0.11397 51 1PZ -0.00330 0.47040 0.17448 0.18031 0.04173 52 14 H 1S 0.00595 0.01426 -0.00159 -0.00126 -0.00024 53 15 H 1S -0.00081 0.00291 0.00019 -0.00224 -0.00364 54 16 H 1S -0.00109 0.00047 -0.00068 -0.00017 0.00150 55 17 H 1S 0.00134 0.00138 0.00018 -0.00017 -0.00030 56 18 H 1S -0.00445 -0.00373 0.00096 0.00047 0.00138 57 19 H 1S 0.00153 0.00002 -0.00041 0.00015 -0.00053 46 47 48 49 50 46 1D+2 0.10779 47 1D-2 0.03330 0.16572 48 13 O 1S 0.07974 0.04493 1.87575 49 1PX -0.21428 -0.16111 0.24972 1.44269 50 1PY -0.09484 0.33894 0.03294 -0.08895 1.66679 51 1PZ -0.15765 -0.06848 0.07560 -0.05143 -0.00534 52 14 H 1S 0.00061 -0.00208 0.00051 0.00301 -0.00443 53 15 H 1S -0.00083 -0.00115 -0.00087 0.00387 -0.00024 54 16 H 1S 0.00147 0.00028 0.00090 -0.00241 0.00037 55 17 H 1S -0.00009 -0.00015 0.00003 0.00082 -0.00015 56 18 H 1S -0.00103 0.00018 -0.00016 -0.00058 0.00257 57 19 H 1S 0.00069 -0.00005 0.00027 -0.00041 -0.00111 51 52 53 54 55 51 1PZ 1.64347 52 14 H 1S -0.00211 0.85344 53 15 H 1S 0.00069 -0.01246 0.82742 54 16 H 1S -0.00169 0.01047 0.00082 0.83810 55 17 H 1S -0.00059 -0.00354 -0.00055 0.00806 0.83867 56 18 H 1S 0.00220 0.00059 0.01047 0.03855 -0.00187 57 19 H 1S -0.00058 -0.00052 -0.00384 -0.00154 0.00629 56 57 56 18 H 1S 0.83967 57 19 H 1S 0.00391 0.84181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11122 2 1PX 0.00000 0.96948 3 1PY 0.00000 0.00000 0.95410 4 1PZ 0.00000 0.00000 0.00000 0.96205 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12157 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06008 7 1PY 0.00000 1.07336 8 1PZ 0.00000 0.00000 1.09468 9 3 C 1S 0.00000 0.00000 0.00000 1.12800 10 1PX 0.00000 0.00000 0.00000 0.00000 0.85589 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99624 12 1PZ 0.00000 0.89700 13 4 C 1S 0.00000 0.00000 1.10465 14 1PX 0.00000 0.00000 0.00000 1.12406 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06632 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05874 17 5 H 1S 0.00000 0.85487 18 6 H 1S 0.00000 0.00000 0.82859 19 7 C 1S 0.00000 0.00000 0.00000 1.10002 20 1PX 0.00000 0.00000 0.00000 0.00000 0.96571 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.96931 22 1PZ 0.00000 0.97307 23 8 C 1S 0.00000 0.00000 1.08530 24 1PX 0.00000 0.00000 0.00000 0.93229 25 1PY 0.00000 0.00000 0.00000 0.00000 0.94338 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.93959 27 9 C 1S 0.00000 1.12360 28 1PX 0.00000 0.00000 1.03871 29 1PY 0.00000 0.00000 0.00000 1.14752 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01775 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12079 32 1PX 0.00000 1.11313 33 1PY 0.00000 0.00000 1.06565 34 1PZ 0.00000 0.00000 0.00000 1.10121 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 1.88900 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.56521 37 1PY 0.00000 1.57740 38 1PZ 0.00000 0.00000 1.59256 39 12 S 1S 0.00000 0.00000 0.00000 1.87620 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78378 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.86205 42 1PZ 0.00000 0.82473 43 1D 0 0.00000 0.00000 0.05996 44 1D+1 0.00000 0.00000 0.00000 0.09234 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03758 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10779 47 1D-2 0.00000 0.16572 48 13 O 1S 0.00000 0.00000 1.87575 49 1PX 0.00000 0.00000 0.00000 1.44269 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66679 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64347 52 14 H 1S 0.00000 0.85344 53 15 H 1S 0.00000 0.00000 0.82742 54 16 H 1S 0.00000 0.00000 0.00000 0.83810 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83867 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83967 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.11122 2 1PX 0.96948 3 1PY 0.95410 4 1PZ 0.96205 5 2 C 1S 1.12157 6 1PX 1.06008 7 1PY 1.07336 8 1PZ 1.09468 9 3 C 1S 1.12800 10 1PX 0.85589 11 1PY 0.99624 12 1PZ 0.89700 13 4 C 1S 1.10465 14 1PX 1.12406 15 1PY 1.06632 16 1PZ 1.05874 17 5 H 1S 0.85487 18 6 H 1S 0.82859 19 7 C 1S 1.10002 20 1PX 0.96571 21 1PY 0.96931 22 1PZ 0.97307 23 8 C 1S 1.08530 24 1PX 0.93229 25 1PY 0.94338 26 1PZ 0.93959 27 9 C 1S 1.12360 28 1PX 1.03871 29 1PY 1.14752 30 1PZ 1.01775 31 10 C 1S 1.12079 32 1PX 1.11313 33 1PY 1.06565 34 1PZ 1.10121 35 11 O 1S 1.88900 36 1PX 1.56521 37 1PY 1.57740 38 1PZ 1.59256 39 12 S 1S 1.87620 40 1PX 0.78378 41 1PY 0.86205 42 1PZ 0.82473 43 1D 0 0.05996 44 1D+1 0.09234 45 1D-1 0.03758 46 1D+2 0.10779 47 1D-2 0.16572 48 13 O 1S 1.87575 49 1PX 1.44269 50 1PY 1.66679 51 1PZ 1.64347 52 14 H 1S 0.85344 53 15 H 1S 0.82742 54 16 H 1S 0.83810 55 17 H 1S 0.83867 56 18 H 1S 0.83967 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996846 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349690 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353764 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828586 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.008098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900562 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.327577 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400779 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624164 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810137 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628704 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838103 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838672 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841808 Mulliken charges: 1 1 C 0.003154 2 C -0.349690 3 C 0.122878 4 C -0.353764 5 H 0.145134 6 H 0.171414 7 C -0.008098 8 C 0.099438 9 C -0.327577 10 C -0.400779 11 O -0.624164 12 S 1.189863 13 O -0.628704 14 H 0.146563 15 H 0.172583 16 H 0.161897 17 H 0.161328 18 H 0.160331 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149717 2 C -0.178275 3 C 0.268012 4 C -0.181181 7 C -0.008098 8 C 0.099438 9 C -0.009054 10 C -0.077555 11 O -0.624164 12 S 1.189863 13 O -0.628704 APT charges: 1 1 C 0.003154 2 C -0.349690 3 C 0.122878 4 C -0.353764 5 H 0.145134 6 H 0.171414 7 C -0.008098 8 C 0.099438 9 C -0.327577 10 C -0.400779 11 O -0.624164 12 S 1.189863 13 O -0.628704 14 H 0.146563 15 H 0.172583 16 H 0.161897 17 H 0.161328 18 H 0.160331 19 H 0.158192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149717 2 C -0.178275 3 C 0.268012 4 C -0.181181 7 C -0.008098 8 C 0.099438 9 C -0.009054 10 C -0.077555 11 O -0.624164 12 S 1.189863 13 O -0.628704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4730 Y= 0.3390 Z= 0.0815 Tot= 2.4975 N-N= 3.477652451030D+02 E-N=-6.237580645372D+02 KE=-3.449016036692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928037 2 O -1.109362 -1.039647 3 O -1.070084 -0.910558 4 O -1.018434 -1.022804 5 O -0.994990 -1.003380 6 O -0.902399 -0.909155 7 O -0.850858 -0.862412 8 O -0.774923 -0.775788 9 O -0.749833 -0.639451 10 O -0.719564 -0.713600 11 O -0.636354 -0.628317 12 O -0.612126 -0.580060 13 O -0.603503 -0.608312 14 O -0.586166 -0.493950 15 O -0.547638 -0.401880 16 O -0.543860 -0.468375 17 O -0.528227 -0.520675 18 O -0.521174 -0.435078 19 O -0.514938 -0.520556 20 O -0.494118 -0.478175 21 O -0.473587 -0.384953 22 O -0.457189 -0.441304 23 O -0.444288 -0.383671 24 O -0.437596 -0.394354 25 O -0.426628 -0.333349 26 O -0.405889 -0.387254 27 O -0.375553 -0.363656 28 O -0.350531 -0.278898 29 O -0.314147 -0.337432 30 V -0.032863 -0.297180 31 V -0.015018 -0.161513 32 V 0.014974 -0.156424 33 V 0.024361 -0.268621 34 V 0.047547 -0.207664 35 V 0.079100 -0.202460 36 V 0.097069 -0.080000 37 V 0.130778 -0.220405 38 V 0.134648 -0.223532 39 V 0.148242 -0.239206 40 V 0.163239 -0.183417 41 V 0.169332 -0.213331 42 V 0.184618 -0.243096 43 V 0.193206 -0.210247 44 V 0.202722 -0.185519 45 V 0.207497 -0.241326 46 V 0.209041 -0.240916 47 V 0.211130 -0.227796 48 V 0.215969 -0.239463 49 V 0.219397 -0.240658 50 V 0.221914 -0.234873 51 V 0.226229 -0.247096 52 V 0.233678 -0.249051 53 V 0.269966 -0.070481 54 V 0.280098 -0.125986 55 V 0.285784 -0.105896 56 V 0.291392 -0.109249 57 V 0.322457 -0.042690 Total kinetic energy from orbitals=-3.449016036692D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 15.574 98.093 20.920 3.371 65.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000681 -0.000016357 0.000004584 2 6 -0.000004190 0.000008272 -0.000000676 3 6 -0.000004514 -0.000000194 -0.000004333 4 6 0.000008556 0.000006531 0.000006407 5 1 0.000001184 0.000000384 -0.000000923 6 1 0.000000688 0.000001432 0.000000358 7 6 0.000000727 0.000001589 -0.000004427 8 6 -0.000003071 0.000000133 -0.000002652 9 6 -0.000000027 -0.000000176 0.000002704 10 6 -0.000000748 -0.000000468 0.000001631 11 8 -0.000007532 -0.000009286 -0.000001409 12 16 0.000005026 0.000008563 -0.000002452 13 8 0.000004743 -0.000000055 -0.000000056 14 1 -0.000000261 -0.000000292 0.000000412 15 1 -0.000001386 -0.000000162 0.000001542 16 1 -0.000000056 -0.000000109 -0.000000248 17 1 0.000000098 0.000000128 -0.000000087 18 1 0.000000078 0.000000107 -0.000000301 19 1 0.000000001 -0.000000039 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016357 RMS 0.000003981 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: 11 12 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519827 -0.377704 1.746906 2 6 0 0.163618 0.823803 1.132549 3 6 0 -0.713188 -1.542257 0.051177 4 6 0 0.072992 -1.593254 1.205797 5 1 0 -0.921846 -2.445627 -0.525809 6 1 0 0.576760 1.762659 1.506411 7 6 0 -1.611284 -0.372238 -0.163758 8 6 0 -1.103129 0.917469 0.376863 9 6 0 -2.783046 -0.512379 -0.797347 10 6 0 -1.728847 2.089768 0.195118 11 8 0 0.586390 -0.844513 -1.136099 12 16 0 1.341376 0.376902 -0.765237 13 8 0 2.706077 0.486831 -0.348036 14 1 0 1.244132 -0.382407 2.564145 15 1 0 0.450365 -2.538354 1.582578 16 1 0 -2.651951 2.196941 -0.353524 17 1 0 -1.366270 3.024702 0.594112 18 1 0 -3.473682 0.303566 -0.961053 19 1 0 -3.137505 -1.452906 -1.194838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395685 0.000000 3 C 2.398334 2.745249 0.000000 4 C 1.403574 2.419863 1.397794 0.000000 5 H 3.394107 3.823291 1.092029 2.171337 0.000000 6 H 2.154584 1.091747 3.834598 3.406802 4.907689 7 C 2.862219 2.502239 1.490543 2.490652 2.214802 8 C 2.487665 1.477999 2.511649 2.893807 3.486846 9 C 4.171370 3.767321 2.462713 3.652099 2.697266 10 C 3.681440 2.462290 3.774108 4.222884 4.662703 11 O 2.921311 2.847591 1.893508 2.511706 2.282717 12 S 2.748679 2.277812 2.927616 3.061909 3.625765 13 O 3.148951 2.961381 3.995991 3.697876 4.668270 14 H 1.092026 2.161463 3.389891 2.163984 4.300716 15 H 2.168003 3.404240 2.165930 1.085168 2.517311 16 H 4.593558 3.467182 4.231334 4.921623 4.957457 17 H 4.057420 2.733940 4.645257 4.875566 5.601449 18 H 4.872913 4.228920 3.471599 4.568595 3.776157 19 H 4.815184 4.636545 2.727243 4.011239 2.518380 6 7 8 9 10 6 H 0.000000 7 C 3.483502 0.000000 8 C 2.193684 1.487897 0.000000 9 C 4.665983 1.339441 2.499072 0.000000 10 C 2.672511 2.490801 1.341209 2.977834 0.000000 11 O 3.712182 2.449135 2.871952 3.402670 3.967678 12 S 2.768636 3.105026 2.751765 4.219326 3.644512 13 O 3.098500 4.405855 3.901406 5.597390 4.746891 14 H 2.483042 3.949046 3.461721 5.247351 4.534595 15 H 4.303544 3.462968 3.976155 4.497062 5.300333 16 H 3.751337 2.778431 2.137607 2.748559 1.079173 17 H 2.490061 3.489069 2.134682 4.056397 1.079240 18 H 4.962198 2.135630 2.790416 1.081454 2.751672 19 H 5.606458 2.135491 3.496800 1.080848 4.057935 11 12 13 14 15 11 O 0.000000 12 S 1.483036 0.000000 13 O 2.624231 1.431275 0.000000 14 H 3.786551 3.416254 3.372486 0.000000 15 H 3.206057 3.847708 4.238780 2.498329 0.000000 16 H 4.511066 4.407801 5.624319 5.508656 5.982965 17 H 4.666619 4.023682 4.890034 4.722671 5.935050 18 H 4.222903 4.819596 6.212792 5.929195 5.472176 19 H 3.773724 4.857276 6.215071 5.871513 4.665303 16 17 18 19 16 H 0.000000 17 H 1.798938 0.000000 18 H 2.151557 3.776811 0.000000 19 H 3.776897 5.136788 1.803570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650807 0.9463852 0.8609420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1024043917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= 3.995331 -1.027102 3.302692 Rot= 1.000000 -0.000015 0.000027 -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) = 0.604029475699E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075509 -0.001376694 0.000061618 2 6 0.001955905 0.000174657 -0.003535554 3 6 0.003624869 0.002009629 -0.004345644 4 6 0.001003235 0.000639883 0.000837864 5 1 0.000140262 0.000023715 -0.000135575 6 1 0.000058224 -0.000042468 -0.000074113 7 6 -0.000044618 0.000198970 -0.000291363 8 6 0.000042686 0.000189172 -0.000077640 9 6 -0.000004501 -0.000190461 0.000232982 10 6 -0.000091119 0.000054720 0.000179577 11 8 -0.004098377 -0.002982785 0.003418589 12 16 -0.001911517 0.001760354 0.003121908 13 8 -0.000203017 -0.000491270 0.000273658 14 1 -0.000229744 0.000058760 0.000107287 15 1 -0.000273873 0.000022139 0.000089047 16 1 -0.000034055 0.000001397 0.000058788 17 1 0.000006822 0.000009365 -0.000003060 18 1 -0.000044109 -0.000052442 0.000097576 19 1 0.000027419 -0.000006643 -0.000015946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345644 RMS 0.001396760 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 = 0.000005731 at pt 43 Maximum DWI gradient std dev = 0.037797588 at pt 39 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519911 -0.383026 1.746804 2 6 0 0.173526 0.823410 1.115719 3 6 0 -0.694692 -1.532614 0.031058 4 6 0 0.077007 -1.590243 1.208597 5 1 0 -0.911008 -2.442051 -0.534925 6 1 0 0.580554 1.760188 1.501494 7 6 0 -1.611319 -0.370957 -0.165008 8 6 0 -1.103040 0.918258 0.376629 9 6 0 -2.783360 -0.513306 -0.796411 10 6 0 -1.729397 2.090124 0.195869 11 8 0 0.571741 -0.854739 -1.123225 12 16 0 1.337500 0.379720 -0.759736 13 8 0 2.705579 0.485083 -0.346926 14 1 0 1.233284 -0.379160 2.573407 15 1 0 0.435914 -2.540446 1.589363 16 1 0 -2.653912 2.197109 -0.350189 17 1 0 -1.365801 3.025160 0.593606 18 1 0 -3.476935 0.301397 -0.955433 19 1 0 -3.136091 -1.453469 -1.196328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404898 0.000000 3 C 2.395954 2.735168 0.000000 4 C 1.393988 2.417367 1.409055 0.000000 5 H 3.390192 3.816291 1.092797 2.177526 0.000000 6 H 2.158059 1.091809 3.825046 3.400696 4.902099 7 C 2.863095 2.500489 1.492680 2.494773 2.217364 8 C 2.490921 1.478131 2.508573 2.894349 3.487045 9 C 4.170913 3.766460 2.467028 3.655345 2.700765 10 C 3.685275 2.464103 3.771207 4.223010 4.663092 11 O 2.908997 2.826240 1.842753 2.494619 2.250378 12 S 2.744626 2.251450 2.900376 3.056784 3.615069 13 O 3.148724 2.943652 3.971879 3.692699 4.656518 14 H 1.091874 2.166591 3.392799 2.160186 4.302933 15 H 2.164788 3.407157 2.173087 1.084750 2.517236 16 H 4.596480 3.468478 4.230215 4.922577 4.959197 17 H 4.062205 2.736756 4.641137 4.874613 5.600965 18 H 4.872915 4.229425 3.475289 4.570758 3.779856 19 H 4.813961 4.635008 2.733709 4.015765 2.523042 6 7 8 9 10 6 H 0.000000 7 C 3.481855 0.000000 8 C 2.192865 1.487882 0.000000 9 C 4.665304 1.338885 2.499774 0.000000 10 C 2.673834 2.490199 1.340995 2.978809 0.000000 11 O 3.705007 2.432690 2.863211 3.388228 3.963264 12 S 2.755326 3.100444 2.745466 4.216672 3.639301 13 O 3.091648 4.404715 3.900866 5.597077 4.747609 14 H 2.480294 3.948512 3.459412 5.244720 4.530731 15 H 4.303963 3.460587 3.975140 4.490539 5.298356 16 H 3.752519 2.777814 2.137505 2.749948 1.079052 17 H 2.492532 3.488464 2.134282 4.057383 1.079208 18 H 4.962638 2.134796 2.791108 1.081700 2.752986 19 H 5.605291 2.135505 3.497510 1.080860 4.058824 11 12 13 14 15 11 O 0.000000 12 S 1.497465 0.000000 13 O 2.636480 1.432883 0.000000 14 H 3.785354 3.420029 3.382738 0.000000 15 H 3.196590 3.854672 4.249050 2.505055 0.000000 16 H 4.507350 4.404770 5.626295 5.504077 5.979407 17 H 4.664247 4.017178 4.890064 4.718500 5.934112 18 H 4.213856 4.819047 6.215103 5.924697 5.464654 19 H 3.756573 4.854298 6.213258 5.869964 4.658413 16 17 18 19 16 H 0.000000 17 H 1.798791 0.000000 18 H 2.153464 3.778266 0.000000 19 H 3.778249 5.137695 1.803818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703846 0.9499601 0.8625305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3870747573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000149 0.000001 0.000106 Rot= 1.000000 0.000000 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468130151870E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180960 -0.002529622 0.000168961 2 6 0.004556648 0.000004567 -0.007848700 3 6 0.008476449 0.004531596 -0.009515438 4 6 0.001946088 0.001224861 0.001451992 5 1 0.000369188 0.000124568 -0.000307038 6 1 0.000143236 -0.000107317 -0.000187903 7 6 -0.000099937 0.000512054 -0.000550156 8 6 0.000000454 0.000369906 -0.000113816 9 6 -0.000103645 -0.000404190 0.000455584 10 6 -0.000216055 0.000142312 0.000363711 11 8 -0.009205358 -0.006726360 0.007698126 12 16 -0.004497693 0.003894845 0.006873402 13 8 -0.000337522 -0.001071244 0.000697725 14 1 -0.000488661 0.000137356 0.000312669 15 1 -0.000607544 -0.000017794 0.000234001 16 1 -0.000080936 0.000003577 0.000125097 17 1 0.000020106 0.000023412 -0.000019616 18 1 -0.000115371 -0.000097283 0.000212347 19 1 0.000059595 -0.000015243 -0.000050948 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515438 RMS 0.003121182 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 = 0.000004626 at pt 69 Maximum DWI gradient std dev = 0.012294932 at pt 67 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520152 -0.388359 1.747047 2 6 0 0.183338 0.823157 1.098967 3 6 0 -0.676335 -1.522866 0.010843 4 6 0 0.081062 -1.587413 1.211568 5 1 0 -0.901728 -2.438886 -0.542678 6 1 0 0.584055 1.757730 1.496937 7 6 0 -1.611570 -0.369791 -0.166025 8 6 0 -1.103101 0.918974 0.376493 9 6 0 -2.783683 -0.514155 -0.795510 10 6 0 -1.729888 2.090456 0.196595 11 8 0 0.556949 -0.865690 -1.111022 12 16 0 1.333855 0.382899 -0.754282 13 8 0 2.705204 0.483403 -0.345723 14 1 0 1.221868 -0.375625 2.583083 15 1 0 0.420780 -2.542595 1.596175 16 1 0 -2.655787 2.197241 -0.347034 17 1 0 -1.365269 3.025650 0.592991 18 1 0 -3.480018 0.299299 -0.950257 19 1 0 -3.134718 -1.453966 -1.197756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414646 0.000000 3 C 2.394387 2.725230 0.000000 4 C 1.384654 2.415365 1.421111 0.000000 5 H 3.386627 3.809632 1.093746 2.183635 0.000000 6 H 2.161559 1.091961 3.815674 3.394763 4.896853 7 C 2.864337 2.499006 1.495168 2.499074 2.219661 8 C 2.494491 1.478538 2.505676 2.895094 3.487212 9 C 4.170821 3.765722 2.471562 3.658826 2.703751 10 C 3.689324 2.465919 3.768365 4.223320 4.663402 11 O 2.897889 2.806394 1.792052 2.478261 2.219392 12 S 2.741095 2.225320 2.873712 3.052243 3.606256 13 O 3.148668 2.926154 3.948045 3.687758 4.646346 14 H 1.091570 2.172147 3.396433 2.156600 4.305472 15 H 2.161798 3.410554 2.181005 1.084298 2.516838 16 H 4.599683 3.469821 4.229125 4.923737 4.960713 17 H 4.067200 2.739557 4.637081 4.873896 5.600515 18 H 4.873364 4.230121 3.479172 4.573233 3.783036 19 H 4.813051 4.633544 2.740275 4.020434 2.526942 6 7 8 9 10 6 H 0.000000 7 C 3.480310 0.000000 8 C 2.192123 1.487879 0.000000 9 C 4.664593 1.338260 2.500361 0.000000 10 C 2.675057 2.489641 1.340745 2.979724 0.000000 11 O 3.699259 2.416901 2.855432 3.373862 3.959582 12 S 2.742325 3.096469 2.739486 4.214324 3.634067 13 O 3.085219 4.403950 3.900578 5.596902 4.748345 14 H 2.477442 3.947911 3.456951 5.241996 4.526561 15 H 4.304567 3.457871 3.973952 4.483671 5.296165 16 H 3.753661 2.777195 2.137356 2.751210 1.078991 17 H 2.494916 3.487950 2.133937 4.058331 1.079196 18 H 4.963111 2.133963 2.791773 1.081914 2.754354 19 H 5.604073 2.135388 3.498081 1.080867 4.059642 11 12 13 14 15 11 O 0.000000 12 S 1.513216 0.000000 13 O 2.649667 1.434440 0.000000 14 H 3.785327 3.424311 3.393542 0.000000 15 H 3.187392 3.862236 4.259839 2.512268 0.000000 16 H 4.504098 4.401696 5.628274 5.499221 5.975564 17 H 4.662736 4.010555 4.890088 4.714066 5.933102 18 H 4.204777 4.818586 6.217422 5.920114 5.456821 19 H 3.739250 4.851689 6.211606 5.868339 4.651099 16 17 18 19 16 H 0.000000 17 H 1.798706 0.000000 18 H 2.155324 3.779784 0.000000 19 H 3.779474 5.138549 1.804004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752121 0.9533160 0.8639565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6501991703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 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) = 0.222951626006E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 0.000346896 -0.003657381 0.000416280 2 6 0.007314560 -0.000198943 -0.012374662 3 6 0.013595463 0.007245650 -0.014908808 4 6 0.002887647 0.001753129 0.002076406 5 1 0.000533283 0.000200870 -0.000427492 6 1 0.000225538 -0.000165598 -0.000292405 7 6 -0.000248443 0.000800597 -0.000717990 8 6 -0.000108805 0.000520652 -0.000128554 9 6 -0.000230409 -0.000603983 0.000688125 10 6 -0.000325195 0.000227810 0.000564735 11 8 -0.014614946 -0.011164037 0.011719287 12 16 -0.007033766 0.006675164 0.010821867 13 8 -0.000376238 -0.001673144 0.001221188 14 1 -0.000786718 0.000236289 0.000561432 15 1 -0.000998167 -0.000071239 0.000394334 16 1 -0.000126616 0.000003999 0.000194243 17 1 0.000037337 0.000038990 -0.000041741 18 1 -0.000183023 -0.000146246 0.000318578 19 1 0.000091603 -0.000022578 -0.000084824 ------------------------------------------------------------------- Cartesian Forces: Max 0.014908808 RMS 0.004943119 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 = 0.000002568 at pt 17 Maximum DWI gradient std dev = 0.006571032 at pt 12 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90951 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520537 -0.393376 1.747583 2 6 0 0.193246 0.822856 1.082228 3 6 0 -0.657968 -1.513045 -0.009272 4 6 0 0.084955 -1.584872 1.214412 5 1 0 -0.893608 -2.435891 -0.549363 6 1 0 0.587678 1.755266 1.492233 7 6 0 -1.611935 -0.368706 -0.166907 8 6 0 -1.103265 0.919630 0.376344 9 6 0 -2.784025 -0.514970 -0.794587 10 6 0 -1.730325 2.090776 0.197360 11 8 0 0.542169 -0.877229 -1.099390 12 16 0 1.330289 0.386406 -0.748799 13 8 0 2.704891 0.481700 -0.344430 14 1 0 1.209703 -0.371745 2.593243 15 1 0 0.404769 -2.544770 1.603013 16 1 0 -2.657713 2.197297 -0.343807 17 1 0 -1.364630 3.026211 0.592228 18 1 0 -3.483080 0.297129 -0.945244 19 1 0 -3.133292 -1.454427 -1.199172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424443 0.000000 3 C 2.393548 2.715211 0.000000 4 C 1.376105 2.413784 1.433352 0.000000 5 H 3.383435 3.802995 1.094928 2.189228 0.000000 6 H 2.164803 1.092276 3.806311 3.389164 4.891637 7 C 2.865888 2.497766 1.498137 2.503305 2.221603 8 C 2.498202 1.479384 2.502977 2.895989 3.487177 9 C 4.171036 3.765150 2.476488 3.662214 2.706243 10 C 3.693316 2.467942 3.765658 4.223746 4.663519 11 O 2.887877 2.787740 1.741536 2.462413 2.189386 12 S 2.737824 2.199093 2.847451 3.048112 3.598729 13 O 3.148599 2.908625 3.924303 3.683038 4.637189 14 H 1.091128 2.177941 3.400566 2.153581 4.308200 15 H 2.159351 3.414216 2.189368 1.083834 2.516021 16 H 4.602909 3.471402 4.228184 4.924945 4.961930 17 H 4.072134 2.742599 4.633143 4.873448 5.599968 18 H 4.874121 4.231123 3.483394 4.575688 3.785695 19 H 4.812448 4.632133 2.747095 4.024863 2.530160 6 7 8 9 10 6 H 0.000000 7 C 3.478835 0.000000 8 C 2.191525 1.487842 0.000000 9 C 4.663892 1.337599 2.500821 0.000000 10 C 2.676266 2.489128 1.340457 2.980630 0.000000 11 O 3.694403 2.401725 2.848499 3.359718 3.956621 12 S 2.729005 3.092810 2.733579 4.212144 3.628698 13 O 3.078619 4.403372 3.900429 5.596802 4.749084 14 H 2.474533 3.947161 3.454289 5.239062 4.521950 15 H 4.305350 3.454702 3.972524 4.476269 5.293654 16 H 3.754863 2.776566 2.137138 2.752372 1.079008 17 H 2.497362 3.487535 2.133683 4.059297 1.079208 18 H 4.963720 2.133150 2.792422 1.082072 2.755878 19 H 5.602803 2.135156 3.498486 1.080859 4.060429 11 12 13 14 15 11 O 0.000000 12 S 1.529974 0.000000 13 O 2.663460 1.436010 0.000000 14 H 3.786377 3.429078 3.404978 0.000000 15 H 3.178452 3.870323 4.271138 2.520023 0.000000 16 H 4.501430 4.398580 5.630346 5.493919 5.971273 17 H 4.662006 4.003687 4.890078 4.709284 5.931972 18 H 4.195892 4.818203 6.219809 5.915276 5.448429 19 H 3.721845 4.849233 6.209956 5.866534 4.643163 16 17 18 19 16 H 0.000000 17 H 1.798700 0.000000 18 H 2.157219 3.781472 0.000000 19 H 3.780597 5.139396 1.804101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796999 0.9565311 0.8652625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9001093853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126882708298E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556291 -0.004368480 0.000752526 2 6 0.009857517 -0.000444535 -0.016378757 3 6 0.018011977 0.009593950 -0.019433256 4 6 0.003556813 0.002036629 0.002453848 5 1 0.000628882 0.000262196 -0.000493659 6 1 0.000321442 -0.000215570 -0.000416328 7 6 -0.000373606 0.001016624 -0.000835675 8 6 -0.000208163 0.000623263 -0.000213261 9 6 -0.000350404 -0.000790766 0.000941166 10 6 -0.000387764 0.000305037 0.000801712 11 8 -0.019145935 -0.015400530 0.014762195 12 16 -0.009319386 0.009623215 0.014478913 13 8 -0.000434340 -0.002295638 0.001739999 14 1 -0.001088328 0.000343138 0.000803416 15 1 -0.001388241 -0.000113945 0.000529327 16 1 -0.000173582 -0.000001087 0.000274370 17 1 0.000059354 0.000055798 -0.000069512 18 1 -0.000249182 -0.000198728 0.000418100 19 1 0.000126656 -0.000030569 -0.000115125 ------------------------------------------------------------------- Cartesian Forces: Max 0.019433256 RMS 0.006532345 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 = 0.000006734 at pt 27 Maximum DWI gradient std dev = 0.005464028 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21271 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521044 -0.397868 1.748336 2 6 0 0.203442 0.822379 1.065350 3 6 0 -0.639575 -1.503220 -0.029104 4 6 0 0.088555 -1.582664 1.216921 5 1 0 -0.886376 -2.432906 -0.555218 6 1 0 0.591807 1.752781 1.486875 7 6 0 -1.612313 -0.367675 -0.167727 8 6 0 -1.103462 0.920237 0.376084 9 6 0 -2.784390 -0.515799 -0.793583 10 6 0 -1.730702 2.091095 0.198227 11 8 0 0.527585 -0.889266 -1.088314 12 16 0 1.326660 0.390253 -0.743175 13 8 0 2.704560 0.479874 -0.343044 14 1 0 1.196593 -0.367429 2.603929 15 1 0 0.387692 -2.546916 1.609833 16 1 0 -2.659825 2.197241 -0.340221 17 1 0 -1.363835 3.026867 0.591283 18 1 0 -3.486271 0.294752 -0.940104 19 1 0 -3.131720 -1.454892 -1.200618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433996 0.000000 3 C 2.393352 2.704980 0.000000 4 C 1.368646 2.412551 1.445359 0.000000 5 H 3.380617 3.796159 1.096368 2.194055 0.000000 6 H 2.167639 1.092776 3.796846 3.383982 4.886220 7 C 2.867651 2.496733 1.501632 2.507270 2.223132 8 C 2.501898 1.480764 2.500502 2.896968 3.486835 9 C 4.171469 3.764770 2.481867 3.665261 2.708243 10 C 3.697044 2.470315 3.763155 4.224209 4.663384 11 O 2.878906 2.770030 1.691486 2.446968 2.160162 12 S 2.734553 2.172352 2.821562 3.044221 3.592086 13 O 3.148340 2.890757 3.900571 3.678456 4.628620 14 H 1.090565 2.183854 3.405055 2.151357 4.311051 15 H 2.157631 3.417975 2.197884 1.083348 2.514695 16 H 4.605930 3.473352 4.227484 4.926050 4.962823 17 H 4.076807 2.746064 4.629376 4.873258 5.599246 18 H 4.875039 4.232519 3.488023 4.577863 3.787838 19 H 4.812101 4.630753 2.754191 4.028770 2.532711 6 7 8 9 10 6 H 0.000000 7 C 3.477383 0.000000 8 C 2.191101 1.487743 0.000000 9 C 4.663224 1.336937 2.501168 0.000000 10 C 2.677522 2.488672 1.340139 2.981584 0.000000 11 O 3.690005 2.387195 2.842372 3.345971 3.954440 12 S 2.714703 3.089200 2.727474 4.210012 3.623059 13 O 3.071257 4.402780 3.900269 5.596689 4.749796 14 H 2.471612 3.946142 3.451323 5.235774 4.516725 15 H 4.306295 3.450918 3.970746 4.468103 5.290687 16 H 3.756187 2.775938 2.136843 2.753478 1.079103 17 H 2.499984 3.487227 2.133540 4.060334 1.079238 18 H 4.964554 2.132391 2.793092 1.082173 2.757656 19 H 5.601467 2.134830 3.498722 1.080838 4.061236 11 12 13 14 15 11 O 0.000000 12 S 1.547518 0.000000 13 O 2.677535 1.437618 0.000000 14 H 3.788475 3.434255 3.417095 0.000000 15 H 3.169758 3.878823 4.282880 2.528381 0.000000 16 H 4.499528 4.395411 5.632583 5.487943 5.966331 17 H 4.662040 3.996407 4.889988 4.704018 5.930628 18 H 4.187470 4.817905 6.222310 5.909981 5.439195 19 H 3.704464 4.846747 6.208133 5.864422 4.634373 16 17 18 19 16 H 0.000000 17 H 1.798768 0.000000 18 H 2.159245 3.783429 0.000000 19 H 3.781672 5.140281 1.804114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839683 0.9596819 0.8664840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1436439841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 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) = -0.557851519631E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742906 -0.004450642 0.001048467 2 6 0.011901862 -0.000783158 -0.019336147 3 6 0.020903523 0.011092746 -0.022149725 4 6 0.003772006 0.002043648 0.002419979 5 1 0.000657103 0.000306058 -0.000508628 6 1 0.000437436 -0.000250880 -0.000568446 7 6 -0.000388816 0.001143572 -0.000931260 8 6 -0.000222169 0.000671999 -0.000412723 9 6 -0.000444220 -0.000969127 0.001213585 10 6 -0.000389998 0.000364633 0.001079856 11 8 -0.021765801 -0.018579232 0.016268869 12 16 -0.011256667 0.012266926 0.017446764 13 8 -0.000583437 -0.002934434 0.002176033 14 1 -0.001357796 0.000444976 0.000996785 15 1 -0.001722777 -0.000132946 0.000615581 16 1 -0.000221913 -0.000012740 0.000369684 17 1 0.000086066 0.000072197 -0.000100697 18 1 -0.000311521 -0.000253497 0.000511910 19 1 0.000164214 -0.000040099 -0.000139887 ------------------------------------------------------------------- Cartesian Forces: Max 0.022149725 RMS 0.007616776 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 = 0.000009398 at pt 28 Maximum DWI gradient std dev = 0.004710307 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51590 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521634 -0.401731 1.749219 2 6 0 0.214144 0.821623 1.048080 3 6 0 -0.621276 -1.493503 -0.048446 4 6 0 0.091781 -1.580763 1.218985 5 1 0 -0.879878 -2.429872 -0.560405 6 1 0 0.596819 1.750255 1.480361 7 6 0 -1.612616 -0.366677 -0.168550 8 6 0 -1.103601 0.920811 0.375624 9 6 0 -2.784781 -0.516698 -0.792432 10 6 0 -1.731015 2.091418 0.199268 11 8 0 0.513461 -0.901723 -1.077881 12 16 0 1.322821 0.394496 -0.737274 13 8 0 2.704125 0.477809 -0.341548 14 1 0 1.182258 -0.362557 2.615204 15 1 0 0.369298 -2.548953 1.616634 16 1 0 -2.662254 2.197042 -0.335945 17 1 0 -1.362817 3.027636 0.590117 18 1 0 -3.489745 0.292029 -0.934536 19 1 0 -3.129908 -1.455410 -1.202132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443170 0.000000 3 C 2.393702 2.694458 0.000000 4 C 1.362364 2.411563 1.456861 0.000000 5 H 3.378159 3.788974 1.098073 2.198030 0.000000 6 H 2.170018 1.093465 3.787212 3.379209 4.880453 7 C 2.869510 2.495856 1.505628 2.510821 2.224237 8 C 2.505447 1.482729 2.498277 2.897941 3.486156 9 C 4.172000 3.764590 2.487653 3.667784 2.709747 10 C 3.700347 2.473157 3.760923 4.224609 4.663004 11 O 2.870985 2.753039 1.642428 2.431975 2.131764 12 S 2.731030 2.144549 2.796165 3.040404 3.586115 13 O 3.147724 2.872156 3.876889 3.673870 4.620345 14 H 1.089904 2.189841 3.409810 2.150022 4.314011 15 H 2.156699 3.421711 2.206287 1.082836 2.512791 16 H 4.608544 3.475769 4.227100 4.926898 4.963424 17 H 4.081081 2.750096 4.625834 4.873260 5.598332 18 H 4.875962 4.234387 3.493050 4.579556 3.789476 19 H 4.811909 4.629365 2.761463 4.031972 2.534566 6 7 8 9 10 6 H 0.000000 7 C 3.475904 0.000000 8 C 2.190856 1.487564 0.000000 9 C 4.662605 1.336303 2.501430 0.000000 10 C 2.678881 2.488281 1.339803 2.982643 0.000000 11 O 3.685721 2.373470 2.837111 3.332885 3.953185 12 S 2.698716 3.085388 2.720859 4.207815 3.616983 13 O 3.062550 4.401969 3.899918 5.596465 4.750440 14 H 2.468720 3.944696 3.447884 5.231935 4.510643 15 H 4.307380 3.446330 3.968476 4.458909 5.287087 16 H 3.757679 2.775323 2.136468 2.754592 1.079267 17 H 2.502880 3.487024 2.133521 4.061493 1.079276 18 H 4.965698 2.131723 2.793846 1.082224 2.759791 19 H 5.600049 2.134434 3.498809 1.080809 4.062120 11 12 13 14 15 11 O 0.000000 12 S 1.565650 0.000000 13 O 2.691524 1.439285 0.000000 14 H 3.791684 3.439767 3.429968 0.000000 15 H 3.161418 3.887671 4.295019 2.537396 0.000000 16 H 4.498664 4.392159 5.635053 5.480977 5.960482 17 H 4.662885 3.988489 4.889747 4.698062 5.928938 18 H 4.179863 4.817697 6.224964 5.903961 5.428799 19 H 3.687296 4.844073 6.205956 5.861840 4.624470 16 17 18 19 16 H 0.000000 17 H 1.798893 0.000000 18 H 2.161510 3.785754 0.000000 19 H 3.782775 5.141252 1.804061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881231 0.9628410 0.8676518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3860145579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 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) = -0.103332667661E-01 A.U. after 15 cycles NFock= 14 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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837920 -0.003947465 0.001186332 2 6 0.013268337 -0.001202813 -0.021021483 3 6 0.021687100 0.011416000 -0.022552354 4 6 0.003513393 0.001859851 0.002018617 5 1 0.000619842 0.000323161 -0.000475980 6 1 0.000566586 -0.000267771 -0.000739281 7 6 -0.000263127 0.001182313 -0.001012190 8 6 -0.000090514 0.000673007 -0.000724601 9 6 -0.000501295 -0.001143219 0.001496207 10 6 -0.000330328 0.000396007 0.001393741 11 8 -0.021847197 -0.020147288 0.015910884 12 16 -0.012758464 0.014330886 0.019480908 13 8 -0.000856315 -0.003580852 0.002490357 14 1 -0.001568131 0.000531499 0.001111523 15 1 -0.001960534 -0.000120638 0.000646604 16 1 -0.000269358 -0.000029482 0.000480063 17 1 0.000116630 0.000085625 -0.000130912 18 1 -0.000365145 -0.000307038 0.000597437 19 1 0.000200600 -0.000051783 -0.000155873 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552354 RMS 0.008046359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004272166 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81908 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522250 -0.404925 1.750124 2 6 0 0.225628 0.820496 1.030032 3 6 0 -0.603370 -1.484101 -0.067017 4 6 0 0.094571 -1.579089 1.220572 5 1 0 -0.874105 -2.426840 -0.564986 6 1 0 0.603123 1.747658 1.472144 7 6 0 -1.612756 -0.365693 -0.169431 8 6 0 -1.103558 0.921369 0.374858 9 6 0 -2.785199 -0.517736 -0.791048 10 6 0 -1.731247 2.091747 0.200583 11 8 0 0.500209 -0.914539 -1.068332 12 16 0 1.318606 0.399265 -0.730927 13 8 0 2.703480 0.475345 -0.339901 14 1 0 1.166294 -0.356946 2.627155 15 1 0 0.349234 -2.550773 1.623505 16 1 0 -2.665163 2.196658 -0.330537 17 1 0 -1.361472 3.028530 0.588687 18 1 0 -3.493666 0.288798 -0.928208 19 1 0 -3.127764 -1.456050 -1.203730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451956 0.000000 3 C 2.394503 2.683640 0.000000 4 C 1.357202 2.410704 1.467662 0.000000 5 H 3.376045 3.781360 1.100012 2.201188 0.000000 6 H 2.171964 1.094347 3.777421 3.374783 4.874273 7 C 2.871321 2.495078 1.510028 2.513843 2.224948 8 C 2.508718 1.485316 2.496342 2.898799 3.485176 9 C 4.172470 3.764608 2.493684 3.669627 2.710731 10 C 3.703066 2.476575 3.759042 4.224810 4.662447 11 O 2.864243 2.736581 1.595280 2.417695 2.104554 12 S 2.726998 2.114950 2.771612 3.036527 3.580836 13 O 3.146561 2.852297 3.853460 3.669085 4.612207 14 H 1.089164 2.195911 3.414785 2.149582 4.317112 15 H 2.156532 3.425339 2.214297 1.082302 2.510261 16 H 4.610530 3.478741 4.227105 4.927305 4.963827 17 H 4.084845 2.754829 4.622607 4.873345 5.597280 18 H 4.876710 4.236809 3.498375 4.580579 3.790609 19 H 4.811728 4.627915 2.768658 4.034330 2.535627 6 7 8 9 10 6 H 0.000000 7 C 3.474355 0.000000 8 C 2.190788 1.487299 0.000000 9 C 4.662057 1.335720 2.501654 0.000000 10 C 2.680401 2.487963 1.339459 2.983881 0.000000 11 O 3.681291 2.360906 2.832918 3.320880 3.953137 12 S 2.680224 3.081123 2.713343 4.205439 3.610236 13 O 3.051850 4.400715 3.899148 5.596011 4.750966 14 H 2.465881 3.942600 3.443713 5.227262 4.503342 15 H 4.308582 3.440727 3.965538 4.448368 5.282622 16 H 3.759382 2.774735 2.136013 2.755796 1.079488 17 H 2.506145 3.486923 2.133628 4.062840 1.079315 18 H 4.967257 2.131178 2.794770 1.082236 2.762411 19 H 5.598533 2.133987 3.498781 1.080782 4.063153 11 12 13 14 15 11 O 0.000000 12 S 1.584202 0.000000 13 O 2.704957 1.441029 0.000000 14 H 3.796209 3.445543 3.443700 0.000000 15 H 3.153734 3.896891 4.307532 2.547113 0.000000 16 H 4.499274 4.388775 5.637848 5.472558 5.953400 17 H 4.664693 3.979602 4.889260 4.691097 5.926718 18 H 4.173570 4.817580 6.227802 5.896848 5.416852 19 H 3.670661 4.841068 6.203216 5.858553 4.613154 16 17 18 19 16 H 0.000000 17 H 1.799053 0.000000 18 H 2.164153 3.788582 0.000000 19 H 3.784011 5.142373 1.803965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922470 0.9660786 0.8687894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6300677812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 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) = -0.151122057574E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793779 -0.003038027 0.001094922 2 6 0.013846219 -0.001633222 -0.021393164 3 6 0.020083824 0.010415961 -0.020562078 4 6 0.002854895 0.001599674 0.001427525 5 1 0.000520089 0.000302035 -0.000399974 6 1 0.000692647 -0.000264276 -0.000905263 7 6 -0.000015232 0.001141608 -0.001072220 8 6 0.000219009 0.000638222 -0.001123931 9 6 -0.000518535 -0.001310812 0.001776362 10 6 -0.000211688 0.000388248 0.001734068 11 8 -0.019195299 -0.019875140 0.013612764 12 16 -0.013717264 0.015712866 0.020418058 13 8 -0.001247683 -0.004221995 0.002678554 14 1 -0.001698032 0.000594873 0.001128367 15 1 -0.002071607 -0.000074345 0.000629790 16 1 -0.000311799 -0.000048739 0.000601734 17 1 0.000149879 0.000093183 -0.000154813 18 1 -0.000403182 -0.000354260 0.000667230 19 1 0.000229980 -0.000065853 -0.000157930 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393164 RMS 0.007794232 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= -0.0014178398 Current lowest Hessian eigenvalue = 0.0001626030 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004578504 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12219 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522808 -0.407409 1.750908 2 6 0 0.238241 0.818905 1.010696 3 6 0 -0.586434 -1.475385 -0.084364 4 6 0 0.096819 -1.577535 1.221711 5 1 0 -0.869229 -2.423994 -0.568894 6 1 0 0.611236 1.744967 1.461562 7 6 0 -1.612639 -0.364702 -0.170429 8 6 0 -1.103149 0.921931 0.373627 9 6 0 -2.785654 -0.519009 -0.789293 10 6 0 -1.731360 2.092072 0.202335 11 8 0 0.488515 -0.927647 -1.060141 12 16 0 1.313807 0.404797 -0.723923 13 8 0 2.702480 0.472233 -0.338021 14 1 0 1.148157 -0.350318 2.639849 15 1 0 0.327068 -2.552202 1.630657 16 1 0 -2.668776 2.196033 -0.323325 17 1 0 -1.359629 3.029559 0.586946 18 1 0 -3.498222 0.284841 -0.920720 19 1 0 -3.125185 -1.456910 -1.205376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460389 0.000000 3 C 2.395666 2.672641 0.000000 4 C 1.353037 2.409865 1.477533 0.000000 5 H 3.374295 3.773326 1.102090 2.203636 0.000000 6 H 2.173537 1.095443 3.767621 3.370634 4.867727 7 C 2.872890 2.494342 1.514636 2.516201 2.225336 8 C 2.511531 1.488556 2.494770 2.899397 3.484004 9 C 4.172648 3.764826 2.499630 3.670595 2.711131 10 C 3.704964 2.480671 3.757632 4.224616 4.661858 11 O 2.858989 2.720560 1.551667 2.404710 2.079386 12 S 2.722159 2.082602 2.748642 3.032523 3.576554 13 O 3.144577 2.830494 3.830733 3.663848 4.604187 14 H 1.088364 2.202082 3.419929 2.149997 4.320418 15 H 2.157061 3.428790 2.221558 1.081770 2.507108 16 H 4.611568 3.482362 4.227595 4.927014 4.964204 17 H 4.087924 2.760389 4.619849 4.873344 5.596222 18 H 4.877036 4.239899 3.503769 4.580696 3.791197 19 H 4.811333 4.626332 2.775296 4.035668 2.535685 6 7 8 9 10 6 H 0.000000 7 C 3.472710 0.000000 8 C 2.190914 1.486944 0.000000 9 C 4.661629 1.335202 2.501901 0.000000 10 C 2.682143 2.487727 1.339111 2.985398 0.000000 11 O 3.676535 2.350179 2.830199 3.310668 3.954793 12 S 2.658196 3.076129 2.704389 4.202769 3.602484 13 O 3.038364 4.398728 3.897626 5.595160 4.751295 14 H 2.463100 3.939526 3.438424 5.221335 4.494258 15 H 4.309873 3.433880 3.961723 4.436110 5.276979 16 H 3.761351 2.774196 2.135478 2.757215 1.079757 17 H 2.509868 3.486924 2.133866 4.064470 1.079349 18 H 4.969393 2.130789 2.795995 1.082220 2.765706 19 H 5.596911 2.133501 3.498681 1.080771 4.064440 11 12 13 14 15 11 O 0.000000 12 S 1.602984 0.000000 13 O 2.717124 1.442873 0.000000 14 H 3.802415 3.451464 3.458356 0.000000 15 H 3.147322 3.906603 4.320357 2.557528 0.000000 16 H 4.502084 4.385199 5.641108 5.461985 5.944650 17 H 4.667763 3.969258 4.888375 4.682624 5.923710 18 H 4.169368 4.817545 6.230839 5.888116 5.402886 19 H 3.655138 4.837603 6.199644 5.854208 4.600087 16 17 18 19 16 H 0.000000 17 H 1.799230 0.000000 18 H 2.167375 3.792112 0.000000 19 H 3.785540 5.143736 1.803853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963879 0.9694663 0.8699131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8752401490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195150074898E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590399 -0.001921998 0.000754305 2 6 0.013536357 -0.001965430 -0.020442815 3 6 0.016247433 0.008177249 -0.016526249 4 6 0.001890783 0.001345999 0.000860621 5 1 0.000367854 0.000237102 -0.000288518 6 1 0.000791041 -0.000238926 -0.001030755 7 6 0.000308087 0.001026655 -0.001102005 8 6 0.000703063 0.000579675 -0.001578763 9 6 -0.000500198 -0.001459360 0.002038415 10 6 -0.000037861 0.000331741 0.002089020 11 8 -0.014107081 -0.017841506 0.009648034 12 16 -0.013984042 0.016380385 0.020076323 13 8 -0.001717087 -0.004837597 0.002756224 14 1 -0.001725406 0.000627945 0.001034102 15 1 -0.002031954 0.000004332 0.000580727 16 1 -0.000342795 -0.000067480 0.000727285 17 1 0.000183949 0.000091841 -0.000166078 18 1 -0.000417018 -0.000388394 0.000708638 19 1 0.000244476 -0.000082234 -0.000138511 ------------------------------------------------------------------- Cartesian Forces: Max 0.020442815 RMS 0.006958844 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 = 0.000009799 at pt 29 Maximum DWI gradient std dev = 0.005450076 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42514 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523160 -0.409064 1.751336 2 6 0 0.252286 0.816777 0.989612 3 6 0 -0.571460 -1.468008 -0.099721 4 6 0 0.098275 -1.575971 1.222501 5 1 0 -0.865634 -2.421703 -0.571910 6 1 0 0.621726 1.742211 1.447916 7 6 0 -1.612129 -0.363707 -0.171623 8 6 0 -1.102072 0.922523 0.371664 9 6 0 -2.786157 -0.520653 -0.786955 10 6 0 -1.731275 2.092363 0.204792 11 8 0 0.479537 -0.940883 -1.054114 12 16 0 1.308194 0.411449 -0.716090 13 8 0 2.700916 0.468075 -0.335771 14 1 0 1.127343 -0.342307 2.653126 15 1 0 0.302511 -2.552922 1.638468 16 1 0 -2.673401 2.195085 -0.313275 17 1 0 -1.357005 3.030713 0.584888 18 1 0 -3.503598 0.279883 -0.911621 19 1 0 -3.122103 -1.458160 -1.206876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468429 0.000000 3 C 2.397075 2.661850 0.000000 4 C 1.349765 2.408983 1.486093 0.000000 5 H 3.372971 3.765082 1.104099 2.205514 0.000000 6 H 2.174801 1.096793 3.758241 3.366770 4.861081 7 C 2.873898 2.493602 1.519092 2.517667 2.225496 8 C 2.513562 1.492423 2.493670 2.899522 3.482826 9 C 4.172164 3.765242 2.504926 3.670363 2.710838 10 C 3.705592 2.485473 3.756879 4.223702 4.661479 11 O 2.855746 2.705148 1.514372 2.394091 2.057871 12 S 2.716194 2.046619 2.728620 3.028511 3.573942 13 O 3.141339 2.806068 3.809538 3.657878 4.596395 14 H 1.087528 2.208276 3.425098 2.151184 4.323967 15 H 2.158136 3.431969 2.227592 1.081283 2.503507 16 H 4.611096 3.486673 4.228712 4.925612 4.964840 17 H 4.089950 2.766791 4.617820 4.872980 5.595397 18 H 4.876552 4.243772 3.508808 4.579537 3.791150 19 H 4.810360 4.624543 2.780587 4.035664 2.534413 6 7 8 9 10 6 H 0.000000 7 C 3.471009 0.000000 8 C 2.191275 1.486508 0.000000 9 C 4.661424 1.334769 2.502259 0.000000 10 C 2.684135 2.487602 1.338756 2.987338 0.000000 11 O 3.671425 2.342432 2.829595 3.303442 3.958929 12 S 2.631556 3.070114 2.693286 4.199708 3.593309 13 O 3.021256 4.395584 3.894830 5.593668 4.751299 14 H 2.460365 3.935018 3.431495 5.213583 4.482595 15 H 4.311191 3.425630 3.956812 4.421840 5.269761 16 H 3.763609 2.773766 2.134860 2.759043 1.080067 17 H 2.514048 3.487045 2.134226 4.066526 1.079376 18 H 4.972335 2.130600 2.797701 1.082183 2.769943 19 H 5.595226 2.132979 3.498566 1.080792 4.066131 11 12 13 14 15 11 O 0.000000 12 S 1.621645 0.000000 13 O 2.726848 1.444826 0.000000 14 H 3.810718 3.457235 3.473666 0.000000 15 H 3.143247 3.916993 4.333172 2.568403 0.000000 16 H 4.508231 4.381405 5.645029 5.448261 5.933710 17 H 4.672557 3.956814 4.886865 4.671923 5.919544 18 H 4.168445 4.817560 6.234020 5.877086 5.386483 19 H 3.641802 4.833615 6.194897 5.848293 4.585026 16 17 18 19 16 H 0.000000 17 H 1.799408 0.000000 18 H 2.171461 3.796638 0.000000 19 H 3.787618 5.145481 1.803748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005199 0.9730654 0.8710312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1154573634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 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) = -0.232482940205E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238447 -0.000786341 0.000205974 2 6 0.012224141 -0.002054670 -0.018124981 3 6 0.011055421 0.005175721 -0.011391450 4 6 0.000721446 0.001140262 0.000496933 5 1 0.000193758 0.000139904 -0.000161454 6 1 0.000826381 -0.000190039 -0.001065768 7 6 0.000652161 0.000831076 -0.001104082 8 6 0.001297430 0.000506027 -0.002042605 9 6 -0.000456043 -0.001564372 0.002261184 10 6 0.000180566 0.000224122 0.002436067 11 8 -0.007632723 -0.014518283 0.004898715 12 16 -0.013365836 0.016262779 0.018201658 13 8 -0.002183411 -0.005390228 0.002744235 14 1 -0.001624238 0.000621999 0.000824918 15 1 -0.001827567 0.000105875 0.000517520 16 1 -0.000351885 -0.000081639 0.000841955 17 1 0.000214771 0.000078614 -0.000156184 18 1 -0.000396845 -0.000400499 0.000705545 19 1 0.000234029 -0.000100308 -0.000088179 ------------------------------------------------------------------- Cartesian Forces: Max 0.018201658 RMS 0.005782367 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 = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006715045 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72769 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523042 -0.409653 1.751049 2 6 0 0.267542 0.814231 0.967049 3 6 0 -0.559688 -1.462831 -0.112142 4 6 0 0.098428 -1.574256 1.223143 5 1 0 -0.863726 -2.420463 -0.573773 6 1 0 0.634721 1.739598 1.431151 7 6 0 -1.611019 -0.362778 -0.173132 8 6 0 -1.099917 0.923155 0.368591 9 6 0 -2.786723 -0.522831 -0.783738 10 6 0 -1.730852 2.092560 0.208346 11 8 0 0.474820 -0.953873 -1.051163 12 16 0 1.301671 0.419563 -0.707594 13 8 0 2.698523 0.462308 -0.332976 14 1 0 1.104108 -0.332683 2.666117 15 1 0 0.276068 -2.552410 1.647394 16 1 0 -2.679296 2.193764 -0.299084 17 1 0 -1.353237 3.031893 0.582735 18 1 0 -3.509794 0.273724 -0.900631 19 1 0 -3.118654 -1.460055 -1.207646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475747 0.000000 3 C 2.398535 2.652164 0.000000 4 C 1.347324 2.408122 1.492822 0.000000 5 H 3.372133 3.757279 1.105713 2.206968 0.000000 6 H 2.175796 1.098415 3.750189 3.363407 4.855015 7 C 2.873829 2.492861 1.522870 2.517830 2.225540 8 C 2.514272 1.496650 2.493166 2.898853 3.481898 9 C 4.170433 3.765837 2.508849 3.668400 2.709799 10 C 3.704193 2.490649 3.757012 4.221565 4.661651 11 O 2.854978 2.691159 1.486945 2.387261 2.042178 12 S 2.709020 2.007390 2.713416 3.025037 3.573877 13 O 3.136271 2.779134 3.790893 3.650972 4.588896 14 H 1.086697 2.214066 3.429894 2.152921 4.327595 15 H 2.159433 3.434708 2.231959 1.080894 2.500025 16 H 4.608232 3.491427 4.230647 4.922489 4.966170 17 H 4.090186 2.773562 4.616829 4.871761 5.595115 18 H 4.874647 4.248369 3.512899 4.576538 3.790403 19 H 4.808240 4.622553 2.783602 4.033781 2.531577 6 7 8 9 10 6 H 0.000000 7 C 3.469447 0.000000 8 C 2.191935 1.486040 0.000000 9 C 4.661609 1.334442 2.502810 0.000000 10 C 2.686218 2.487684 1.338382 2.989878 0.000000 11 O 3.666366 2.339029 2.831737 3.300754 3.966372 12 S 2.600297 3.062919 2.679441 4.196293 3.582465 13 O 3.000483 4.390726 3.890080 5.591209 4.750802 14 H 2.457603 3.928633 3.422496 5.203482 4.467599 15 H 4.312392 3.416124 3.950725 4.405711 5.260640 16 H 3.765991 2.773624 2.134169 2.761580 1.080405 17 H 2.518295 3.487345 2.134667 4.069176 1.079401 18 H 4.976243 2.130665 2.800034 1.082125 2.775361 19 H 5.593644 2.132416 3.498501 1.080862 4.068427 11 12 13 14 15 11 O 0.000000 12 S 1.639527 0.000000 13 O 2.732438 1.446845 0.000000 14 H 3.821001 3.462200 3.488370 0.000000 15 H 3.142775 3.928162 4.344960 2.578882 0.000000 16 H 4.519037 4.377530 5.649782 5.430424 5.920231 17 H 4.679503 3.941795 4.884471 4.658261 5.913761 18 H 4.172146 4.817544 6.237066 5.863234 5.367701 19 H 3.632322 4.829316 6.188705 5.840267 4.568220 16 17 18 19 16 H 0.000000 17 H 1.799583 0.000000 18 H 2.176727 3.802448 0.000000 19 H 3.790635 5.147791 1.803673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044659 0.9768775 0.8721469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3383359760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 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) = -0.262085322540E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206674 0.000173588 -0.000405222 2 6 0.009883195 -0.001745926 -0.014486440 3 6 0.006248955 0.002372911 -0.006761300 4 6 -0.000485328 0.001005862 0.000397630 5 1 0.000059070 0.000044954 -0.000060149 6 1 0.000756973 -0.000119183 -0.000956337 7 6 0.000966443 0.000554801 -0.001113491 8 6 0.001819059 0.000421850 -0.002420210 9 6 -0.000394038 -0.001597470 0.002417037 10 6 0.000403279 0.000087188 0.002722401 11 8 -0.001717534 -0.010836067 0.000969176 12 16 -0.011711548 0.015212728 0.014612399 13 8 -0.002520081 -0.005813032 0.002650182 14 1 -0.001378890 0.000567348 0.000533309 15 1 -0.001484319 0.000202771 0.000452260 16 1 -0.000324131 -0.000084487 0.000916167 17 1 0.000233039 0.000052188 -0.000114143 18 1 -0.000337301 -0.000381351 0.000648510 19 1 0.000189831 -0.000118673 -0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015212728 RMS 0.004567969 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 = 0.000005157 at pt 33 Maximum DWI gradient std dev = 0.007476579 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02980 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522086 -0.408937 1.749718 2 6 0 0.282706 0.811845 0.944761 3 6 0 -0.551362 -1.460225 -0.121532 4 6 0 0.096605 -1.572214 1.223911 5 1 0 -0.863136 -2.420537 -0.574748 6 1 0 0.648942 1.737635 1.413031 7 6 0 -1.609035 -0.362080 -0.175191 8 6 0 -1.096419 0.923808 0.364074 9 6 0 -2.787347 -0.525696 -0.779308 10 6 0 -1.729949 2.092605 0.213426 11 8 0 0.475274 -0.966248 -1.051298 12 16 0 1.294520 0.429193 -0.699341 13 8 0 2.695101 0.454274 -0.329489 14 1 0 1.080192 -0.321771 2.677162 15 1 0 0.249238 -2.550118 1.657673 16 1 0 -2.686358 2.192243 -0.279867 17 1 0 -1.348101 3.032835 0.581300 18 1 0 -3.516419 0.266450 -0.887855 19 1 0 -3.115412 -1.462926 -1.206496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481745 0.000000 3 C 2.399807 2.644798 0.000000 4 C 1.345630 2.407550 1.497539 0.000000 5 H 3.371723 3.751021 1.106710 2.208151 0.000000 6 H 2.176516 1.100223 3.744586 3.360943 4.850571 7 C 2.872133 2.492204 1.525606 2.516172 2.225591 8 C 2.513120 1.500572 2.493294 2.897024 3.481443 9 C 4.166768 3.766518 2.511104 3.664051 2.708294 10 C 3.699941 2.495191 3.758173 4.217615 4.662728 11 O 2.856304 2.680102 1.470530 2.384777 2.033076 12 S 2.701297 1.968060 2.703894 3.023166 3.576586 13 O 3.128934 2.751585 3.774662 3.643060 4.581019 14 H 1.085925 2.218622 3.433764 2.154760 4.330850 15 H 2.160457 3.436883 2.234816 1.080621 2.497573 16 H 4.602115 3.495790 4.233651 4.917048 4.968785 17 H 4.087615 2.779286 4.616963 4.868942 5.595614 18 H 4.870571 4.253151 3.515710 4.571016 3.789175 19 H 4.804319 4.620573 2.784152 4.029377 2.527621 6 7 8 9 10 6 H 0.000000 7 C 3.468388 0.000000 8 C 2.192922 1.485628 0.000000 9 C 4.662306 1.334221 2.503522 0.000000 10 C 2.687783 2.488197 1.337962 2.993177 0.000000 11 O 3.662521 2.340283 2.836513 3.303447 3.977325 12 S 2.567276 3.054747 2.663097 4.192833 3.570364 13 O 2.978281 4.383587 3.882926 5.587479 4.749732 14 H 2.454619 3.920394 3.411667 5.191014 4.449280 15 H 4.313286 3.405889 3.943647 4.388396 5.249563 16 H 3.767863 2.774193 2.133423 2.765290 1.080733 17 H 2.521408 3.487953 2.135070 4.072569 1.079431 18 H 4.980833 2.130975 2.802829 1.082046 2.781931 19 H 5.592483 2.131812 3.498503 1.080980 4.071546 11 12 13 14 15 11 O 0.000000 12 S 1.655987 0.000000 13 O 2.732493 1.448809 0.000000 14 H 3.831799 3.465639 3.500018 0.000000 15 H 3.146150 3.940105 4.354013 2.587542 0.000000 16 H 4.535095 4.373979 5.655360 5.408436 5.904386 17 H 4.688574 3.924593 4.881188 4.641403 5.905881 18 H 4.180894 4.817381 6.239394 5.846724 5.347237 19 H 3.628195 4.825434 6.181169 5.829934 4.550420 16 17 18 19 16 H 0.000000 17 H 1.799759 0.000000 18 H 2.183422 3.809581 0.000000 19 H 3.795127 5.150870 1.803630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079028 0.9808163 0.8732833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5345798374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284567441742E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641472 0.000790076 -0.000824506 2 6 0.006837863 -0.001018377 -0.010008909 3 6 0.003321430 0.000641166 -0.003885589 4 6 -0.001449693 0.000954450 0.000429908 5 1 0.000018095 -0.000013072 -0.000026258 6 1 0.000570465 -0.000039826 -0.000699187 7 6 0.001206508 0.000257088 -0.001190234 8 6 0.001978763 0.000335776 -0.002550266 9 6 -0.000316065 -0.001553538 0.002478639 10 6 0.000534713 -0.000020057 0.002859858 11 8 0.001957647 -0.007668765 -0.000861279 12 16 -0.009131405 0.013151880 0.009669968 13 8 -0.002604679 -0.006019637 0.002441846 14 1 -0.001025529 0.000461856 0.000252114 15 1 -0.001096513 0.000257228 0.000378126 16 1 -0.000250185 -0.000067041 0.000906465 17 1 0.000224086 0.000016830 -0.000031819 18 1 -0.000249868 -0.000330841 0.000553421 19 1 0.000115838 -0.000135196 0.000107700 ------------------------------------------------------------------- Cartesian Forces: Max 0.013151880 RMS 0.003447010 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 = 0.000003182 at pt 33 Maximum DWI gradient std dev = 0.007830423 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 3.33181 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519865 -0.406827 1.747397 2 6 0 0.295807 0.810638 0.925339 3 6 0 -0.544919 -1.459522 -0.129277 4 6 0 0.092308 -1.569559 1.224947 5 1 0 -0.862180 -2.421615 -0.576081 6 1 0 0.661718 1.737000 1.396872 7 6 0 -1.605827 -0.361752 -0.178301 8 6 0 -1.091853 0.924461 0.358064 9 6 0 -2.788032 -0.529461 -0.773238 10 6 0 -1.728629 2.092554 0.220466 11 8 0 0.480597 -0.977961 -1.053116 12 16 0 1.287355 0.440073 -0.692826 13 8 0 2.690580 0.443132 -0.325248 14 1 0 1.057840 -0.310525 2.685027 15 1 0 0.223025 -2.545812 1.669019 16 1 0 -2.693981 2.191183 -0.255871 17 1 0 -1.341858 3.033134 0.582386 18 1 0 -3.522954 0.258266 -0.873253 19 1 0 -3.113308 -1.467222 -1.201745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486001 0.000000 3 C 2.400799 2.640579 0.000000 4 C 1.344509 2.407594 1.500696 0.000000 5 H 3.371642 3.747353 1.107209 2.209241 0.000000 6 H 2.176920 1.101989 3.742039 3.359630 4.848596 7 C 2.868608 2.491733 1.527426 2.512283 2.225821 8 C 2.510022 1.503449 2.493996 2.893762 3.481610 9 C 4.160628 3.767107 2.512222 3.656625 2.707033 10 C 3.692445 2.497699 3.760417 4.211397 4.665078 11 O 2.858428 2.673484 1.461869 2.385440 2.028484 12 S 2.694618 1.933635 2.698754 3.024006 3.580976 13 O 3.119342 2.726530 3.758584 3.633875 4.570755 14 H 1.085284 2.221306 3.436472 2.156213 4.333359 15 H 2.160906 3.438621 2.236880 1.080443 2.496711 16 H 4.592553 3.498571 4.238177 4.909115 4.973524 17 H 4.081249 2.781916 4.617958 4.863589 5.597002 18 H 4.863594 4.257110 3.517527 4.562183 3.788113 19 H 4.798106 4.619004 2.783320 4.021850 2.523866 6 7 8 9 10 6 H 0.000000 7 C 3.468096 0.000000 8 C 2.194163 1.485329 0.000000 9 C 4.663367 1.334048 2.504148 0.000000 10 C 2.687771 2.489521 1.337482 2.997457 0.000000 11 O 3.661456 2.344820 2.843104 3.311105 3.991335 12 S 2.537771 3.046008 2.645683 4.189898 3.558224 13 O 2.959067 4.373620 3.873680 5.582278 4.748454 14 H 2.451247 3.911061 3.400166 5.176704 4.428687 15 H 4.313814 3.395204 3.935773 4.369983 5.236574 16 H 3.768097 2.776252 2.132677 2.770996 1.080985 17 H 2.521441 3.489065 2.135257 4.076914 1.079476 18 H 4.985138 2.131375 2.805390 1.081956 2.789343 19 H 5.592018 2.131197 3.498490 1.081119 4.075785 11 12 13 14 15 11 O 0.000000 12 S 1.670775 0.000000 13 O 2.726413 1.450574 0.000000 14 H 3.840885 3.467847 3.506508 0.000000 15 H 3.151907 3.953052 4.358867 2.593396 0.000000 16 H 4.555987 4.371311 5.661625 5.383641 5.886701 17 H 4.699478 3.906775 4.877752 4.621656 5.895276 18 H 4.193928 4.817124 6.240393 5.828255 5.325257 19 H 3.630099 4.823133 6.172748 5.817510 4.531639 16 17 18 19 16 H 0.000000 17 H 1.799943 0.000000 18 H 2.191923 3.817848 0.000000 19 H 3.801900 5.155033 1.803615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105049 0.9847438 0.8744825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7062408409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000439 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300969270142E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.99D-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 -0.000966129 0.001029175 -0.000852912 2 6 0.003806237 -0.000142397 -0.005689210 3 6 0.002100861 -0.000002075 -0.002517457 4 6 -0.001912881 0.000949015 0.000393135 5 1 0.000054146 -0.000028796 -0.000051168 6 1 0.000324939 0.000023719 -0.000389371 7 6 0.001312497 0.000049783 -0.001337004 8 6 0.001607771 0.000280378 -0.002290311 9 6 -0.000236035 -0.001457273 0.002418729 10 6 0.000454456 -0.000043623 0.002768645 11 8 0.003459407 -0.005125963 -0.000941484 12 16 -0.006091325 0.010262569 0.004560700 13 8 -0.002394093 -0.005921882 0.002052050 14 1 -0.000663526 0.000323098 0.000072183 15 1 -0.000760981 0.000259693 0.000278292 16 1 -0.000144760 -0.000026633 0.000780047 17 1 0.000175564 -0.000016774 0.000084923 18 1 -0.000162047 -0.000266144 0.000454447 19 1 0.000035897 -0.000145871 0.000205766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262569 RMS 0.002450656 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 = 0.000002014 at pt 33 Maximum DWI gradient std dev = 0.009037399 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63355 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515960 -0.403397 1.744772 2 6 0 0.304941 0.811516 0.911053 3 6 0 -0.538537 -1.459515 -0.136810 4 6 0 0.085653 -1.565978 1.226034 5 1 0 -0.858767 -2.422895 -0.579347 6 1 0 0.670225 1.738217 1.385612 7 6 0 -1.601189 -0.361700 -0.183110 8 6 0 -1.087328 0.925209 0.351171 9 6 0 -2.788860 -0.534415 -0.765169 10 6 0 -1.727536 2.092645 0.229673 11 8 0 0.490174 -0.988512 -1.054931 12 16 0 1.281101 0.451401 -0.689527 13 8 0 2.685227 0.428117 -0.320523 14 1 0 1.038470 -0.300315 2.689882 15 1 0 0.197951 -2.539744 1.680178 16 1 0 -2.701130 2.191755 -0.229665 17 1 0 -1.335964 3.032369 0.588885 18 1 0 -3.529206 0.249196 -0.856382 19 1 0 -3.113189 -1.473433 -1.191948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488499 0.000000 3 C 2.401604 2.639518 0.000000 4 C 1.343818 2.408272 1.502762 0.000000 5 H 3.371911 3.746589 1.107469 2.210348 0.000000 6 H 2.176994 1.103364 3.742240 3.359299 4.849096 7 C 2.863702 2.491377 1.528584 2.506274 2.226369 8 C 2.505564 1.504928 2.495236 2.889166 3.482514 9 C 4.151964 3.767341 2.512886 3.645797 2.706686 10 C 3.682258 2.497306 3.763757 4.203083 4.668980 11 O 2.860308 2.671985 1.457064 2.387447 2.025654 12 S 2.691083 1.909038 2.695956 3.027917 3.585074 13 O 3.108468 2.707311 3.740262 3.622987 4.555783 14 H 1.084839 2.222266 3.438152 2.156992 4.335057 15 H 2.160852 3.440049 2.238472 1.080314 2.497151 16 H 4.580708 3.498966 4.244667 4.899569 4.981122 17 H 4.070649 2.780027 4.619474 4.855074 5.599320 18 H 4.853375 4.259192 3.518746 4.549562 3.787884 19 H 4.789575 4.618140 2.782506 4.010959 2.521741 6 7 8 9 10 6 H 0.000000 7 C 3.468409 0.000000 8 C 2.195459 1.485141 0.000000 9 C 4.664331 1.333861 2.504382 0.000000 10 C 2.685344 2.492020 1.336987 3.002926 0.000000 11 O 3.663839 2.350907 2.850958 3.322985 4.007739 12 S 2.516995 3.037299 2.630019 4.188334 3.548311 13 O 2.947454 4.360740 3.863992 5.575823 4.748246 14 H 2.447925 3.902007 3.389764 5.161457 4.407911 15 H 4.314019 3.384173 3.927353 4.349955 5.222116 16 H 3.765747 2.780678 2.132104 2.779651 1.081064 17 H 2.516823 3.490848 2.135053 4.082440 1.079557 18 H 4.987879 2.131604 2.806768 1.081886 2.797112 19 H 5.592202 2.130692 3.498401 1.081242 4.081415 11 12 13 14 15 11 O 0.000000 12 S 1.682985 0.000000 13 O 2.713753 1.451990 0.000000 14 H 3.846800 3.470497 3.507843 0.000000 15 H 3.157932 3.966820 4.358617 2.596346 0.000000 16 H 4.580347 4.370180 5.668466 5.358991 5.868497 17 H 4.712154 3.891627 4.876384 4.599881 5.881518 18 H 4.210315 4.817446 6.240059 5.808754 5.301323 19 H 3.638426 4.823608 6.164162 5.803541 4.511073 16 17 18 19 16 H 0.000000 17 H 1.800093 0.000000 18 H 2.202729 3.826899 0.000000 19 H 3.811742 5.160634 1.803642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120649 0.9883041 0.8756747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8506483805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000433 0.000005 0.000634 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312576211481E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128431 0.000995587 -0.000562594 2 6 0.001600552 0.000450483 -0.002666755 3 6 0.001618661 -0.000009038 -0.001820752 4 6 -0.001811431 0.000917269 0.000233166 5 1 0.000100008 -0.000015927 -0.000084277 6 1 0.000126316 0.000052097 -0.000166105 7 6 0.001191860 0.000005591 -0.001423831 8 6 0.000893147 0.000298292 -0.001697693 9 6 -0.000181077 -0.001327029 0.002213075 10 6 0.000130445 -0.000005686 0.002446462 11 8 0.003667435 -0.003045003 -0.000448882 12 16 -0.003300726 0.007082291 0.000939975 13 8 -0.001919672 -0.005442609 0.001477009 14 1 -0.000397914 0.000196565 0.000012972 15 1 -0.000503983 0.000222108 0.000165283 16 1 -0.000061249 0.000017397 0.000558501 17 1 0.000091597 -0.000036306 0.000198826 18 1 -0.000100774 -0.000212731 0.000372593 19 1 -0.000014764 -0.000143350 0.000253025 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082291 RMS 0.001696566 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 = 0.000000947 at pt 33 Maximum DWI gradient std dev = 0.009986537 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93473 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510272 -0.398917 1.742779 2 6 0 0.309628 0.814367 0.901913 3 6 0 -0.531561 -1.458924 -0.144563 4 6 0 0.077897 -1.561453 1.226657 5 1 0 -0.852273 -2.423291 -0.585066 6 1 0 0.673864 1.741118 1.379004 7 6 0 -1.595670 -0.361477 -0.189607 8 6 0 -1.084311 0.926355 0.344621 9 6 0 -2.790024 -0.540618 -0.755351 10 6 0 -1.728036 2.093071 0.240550 11 8 0 0.502770 -0.996675 -1.055976 12 16 0 1.276789 0.461711 -0.689466 13 8 0 2.680009 0.409616 -0.316125 14 1 0 1.021505 -0.291746 2.693296 15 1 0 0.175469 -2.532737 1.689162 16 1 0 -2.707354 2.194336 -0.205716 17 1 0 -1.333292 3.030520 0.602630 18 1 0 -3.535661 0.238961 -0.837212 19 1 0 -3.114790 -1.481611 -1.177641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489755 0.000000 3 C 2.402309 2.640182 0.000000 4 C 1.343436 2.409082 1.504059 0.000000 5 H 3.372459 3.747472 1.107656 2.211407 0.000000 6 H 2.176888 1.104152 3.743604 3.359369 4.850666 7 C 2.858410 2.490820 1.529296 2.499314 2.227129 8 C 2.500777 1.505384 2.496876 2.884078 3.484005 9 C 4.141580 3.767008 2.513364 3.632551 2.707089 10 C 3.671065 2.494906 3.767828 4.193965 4.673984 11 O 2.861887 2.674043 1.454025 2.389540 2.023149 12 S 2.691476 1.895325 2.693676 3.033490 3.587066 13 O 3.098478 2.695579 3.719550 3.610578 4.535934 14 H 1.084586 2.222455 3.439151 2.157217 4.336149 15 H 2.160591 3.441055 2.239534 1.080196 2.498068 16 H 4.568885 3.497618 4.252543 4.890323 4.990762 17 H 4.057057 2.774904 4.621275 4.844284 5.602326 18 H 4.840745 4.259330 3.519544 4.534186 3.788368 19 H 4.779346 4.617651 2.782236 3.997533 2.521287 6 7 8 9 10 6 H 0.000000 7 C 3.468751 0.000000 8 C 2.196580 1.485060 0.000000 9 C 4.664795 1.333656 2.504278 0.000000 10 C 2.681244 2.495469 1.336577 3.009312 0.000000 11 O 3.667956 2.357440 2.859815 3.337792 4.025419 12 S 2.505787 3.029608 2.619165 4.189030 3.543337 13 O 2.944652 4.346495 3.856645 5.569301 4.751291 14 H 2.445558 3.894304 3.381494 5.146150 4.388996 15 H 4.313980 3.373585 3.919203 4.328779 5.207677 16 H 3.761566 2.787164 2.131880 2.790861 1.080959 17 H 2.508783 3.493155 2.134495 4.088913 1.079692 18 H 4.988806 2.131544 2.806841 1.081860 2.804782 19 H 5.592523 2.130407 3.498347 1.081328 4.088118 11 12 13 14 15 11 O 0.000000 12 S 1.691249 0.000000 13 O 2.695440 1.452970 0.000000 14 H 3.850071 3.475046 3.507015 0.000000 15 H 3.162656 3.979635 4.353312 2.597326 0.000000 16 H 4.605473 4.371430 5.676363 5.337533 5.852046 17 H 4.726563 3.883403 4.880557 4.577490 5.865726 18 H 4.228898 4.819868 6.239808 5.789119 5.276112 19 H 3.651946 4.827089 6.156187 5.788685 4.488789 16 17 18 19 16 H 0.000000 17 H 1.800187 0.000000 18 H 2.215484 3.836193 0.000000 19 H 3.824033 5.167439 1.803717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129726 0.9909301 0.8765885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9582338339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000444 0.000009 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 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) = -0.320891131864E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 -0.001122768 0.000870970 -0.000257836 2 6 0.000497819 0.000614893 -0.001254187 3 6 0.001279100 0.000187875 -0.001360663 4 6 -0.001361649 0.000824466 0.000031317 5 1 0.000110287 0.000006346 -0.000091240 6 1 0.000029511 0.000054186 -0.000074963 7 6 0.000854193 0.000074060 -0.001300127 8 6 0.000273316 0.000364010 -0.001092970 9 6 -0.000150941 -0.001160574 0.001889086 10 6 -0.000287672 0.000009934 0.002006799 11 8 0.003141179 -0.001539638 -0.000153839 12 16 -0.001263366 0.004354525 -0.000450869 13 8 -0.001285519 -0.004629812 0.000882295 14 1 -0.000262304 0.000123252 0.000014155 15 1 -0.000315895 0.000164134 0.000075617 16 1 -0.000045681 0.000032403 0.000345240 17 1 0.000001270 -0.000043748 0.000247504 18 1 -0.000070064 -0.000181942 0.000305089 19 1 -0.000020814 -0.000125338 0.000239592 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629812 RMS 0.001190188 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010281088 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23635 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503070 -0.393498 1.741561 2 6 0 0.311272 0.818455 0.895428 3 6 0 -0.524317 -1.457013 -0.152513 4 6 0 0.070557 -1.556135 1.226330 5 1 0 -0.844006 -2.422177 -0.592444 6 1 0 0.674468 1.745252 1.374065 7 6 0 -1.590320 -0.360656 -0.196873 8 6 0 -1.083290 0.928233 0.338946 9 6 0 -2.791709 -0.547913 -0.744350 10 6 0 -1.731478 2.093590 0.252429 11 8 0 0.516291 -1.001889 -1.056766 12 16 0 1.275034 0.470027 -0.690896 13 8 0 2.676205 0.388755 -0.312638 14 1 0 1.004625 -0.283679 2.696755 15 1 0 0.156768 -2.525441 1.694954 16 1 0 -2.714286 2.197233 -0.185184 17 1 0 -1.336135 3.028080 0.621910 18 1 0 -3.543205 0.227009 -0.816225 19 1 0 -3.116758 -1.491438 -1.160876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490489 0.000000 3 C 2.402937 2.640861 0.000000 4 C 1.343226 2.409589 1.504961 0.000000 5 H 3.373089 3.748350 1.107827 2.212327 0.000000 6 H 2.176851 1.104517 3.744600 3.359418 4.851843 7 C 2.853224 2.489875 1.529813 2.492627 2.227853 8 C 2.496165 1.505498 2.498676 2.879392 3.485684 9 C 4.130274 3.766208 2.513523 3.618378 2.707303 10 C 3.660100 2.492438 3.772003 4.185249 4.679057 11 O 2.863730 2.677078 1.451784 2.391316 2.020698 12 S 2.694151 1.888561 2.690912 3.038396 3.586762 13 O 3.090982 2.690163 3.698087 3.597280 4.513481 14 H 1.084441 2.222660 3.439870 2.157262 4.336985 15 H 2.160388 3.441621 2.240212 1.080090 2.498880 16 H 4.558027 3.496105 4.260346 4.882161 5.000276 17 H 4.042709 2.769694 4.623294 4.833129 5.605547 18 H 4.826970 4.258704 3.519961 4.517843 3.788659 19 H 4.767889 4.616858 2.781857 3.982702 2.520871 6 7 8 9 10 6 H 0.000000 7 C 3.468712 0.000000 8 C 2.197431 1.485065 0.000000 9 C 4.664833 1.333466 2.504243 0.000000 10 C 2.677309 2.499025 1.336297 3.015825 0.000000 11 O 3.671613 2.363981 2.869153 3.353589 4.043322 12 S 2.500188 3.023962 2.613851 4.192548 3.544705 13 O 2.948221 4.333389 3.853492 5.564334 4.759563 14 H 2.444396 3.887512 3.374520 5.130612 4.371773 15 H 4.313908 3.364167 3.912080 4.307474 5.194401 16 H 3.757552 2.793964 2.131952 2.802587 1.080813 17 H 2.500781 3.495505 2.133860 4.095497 1.079854 18 H 4.989108 2.131362 2.806656 1.081858 2.812206 19 H 5.592448 2.130254 3.498466 1.081383 4.094980 11 12 13 14 15 11 O 0.000000 12 S 1.695904 0.000000 13 O 2.674481 1.453605 0.000000 14 H 3.852689 3.481001 3.507534 0.000000 15 H 3.165822 3.989439 4.344022 2.597684 0.000000 16 H 4.629326 4.376489 5.687199 5.318909 5.837938 17 H 4.742371 3.883979 4.892677 4.555424 5.849938 18 H 4.248241 4.825991 6.241861 5.769280 5.250885 19 H 3.667361 4.832811 6.149232 5.772850 4.465523 16 17 18 19 16 H 0.000000 17 H 1.800280 0.000000 18 H 2.228700 3.845178 0.000000 19 H 3.836698 5.174456 1.803802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142376 0.9922809 0.8769044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0278105376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326947067223E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000980331 0.000757562 -0.000117014 2 6 0.000087376 0.000577692 -0.000745510 3 6 0.000924186 0.000317471 -0.001007360 4 6 -0.000867193 0.000703126 -0.000129980 5 1 0.000089464 0.000021129 -0.000076239 6 1 -0.000002164 0.000051005 -0.000051802 7 6 0.000459090 0.000133642 -0.001002667 8 6 -0.000064954 0.000405458 -0.000692855 9 6 -0.000125029 -0.000954654 0.001518751 10 6 -0.000615862 -0.000046792 0.001563319 11 8 0.002234570 -0.000616678 -0.000147145 12 16 0.000083073 0.002409285 -0.000486891 13 8 -0.000653686 -0.003664793 0.000469658 14 1 -0.000199119 0.000091297 0.000013136 15 1 -0.000184820 0.000113014 0.000021859 16 1 -0.000063845 0.000012695 0.000218641 17 1 -0.000064758 -0.000048825 0.000217102 18 1 -0.000049076 -0.000161050 0.000240554 19 1 -0.000006924 -0.000100583 0.000194442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664793 RMS 0.000832434 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012487396 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53840 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494959 -0.386971 1.740480 2 6 0 0.311332 0.823519 0.889427 3 6 0 -0.517519 -1.453831 -0.160515 4 6 0 0.064513 -1.550032 1.224785 5 1 0 -0.835626 -2.419729 -0.600370 6 1 0 0.673493 1.750650 1.368563 7 6 0 -1.586016 -0.359269 -0.203821 8 6 0 -1.083939 0.930848 0.333860 9 6 0 -2.794063 -0.556031 -0.732614 10 6 0 -1.738632 2.093550 0.264910 11 8 0 0.528420 -1.004136 -1.058319 12 16 0 1.276299 0.476070 -0.692219 13 8 0 2.674835 0.366527 -0.309713 14 1 0 0.986872 -0.274815 2.700276 15 1 0 0.142308 -2.517852 1.697737 16 1 0 -2.724332 2.197888 -0.165745 17 1 0 -1.345149 3.025459 0.643131 18 1 0 -3.552106 0.213350 -0.794378 19 1 0 -3.118351 -1.502499 -1.143129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491072 0.000000 3 C 2.403557 2.641155 0.000000 4 C 1.343106 2.409798 1.505680 0.000000 5 H 3.373742 3.748821 1.107981 2.213100 0.000000 6 H 2.177067 1.104674 3.745036 3.359469 4.852442 7 C 2.848075 2.488796 1.530238 2.486579 2.228414 8 C 2.491616 1.505642 2.500387 2.875318 3.487235 9 C 4.118549 3.765323 2.513165 3.604290 2.706720 10 C 3.649551 2.491055 3.775715 4.177126 4.683355 11 O 2.866232 2.679770 1.449919 2.392860 2.018475 12 S 2.696916 1.885069 2.687938 3.041121 3.585291 13 O 3.085921 2.689410 3.677919 3.583527 4.491218 14 H 1.084327 2.223030 3.440552 2.157313 4.337789 15 H 2.160287 3.441902 2.240673 1.080005 2.499456 16 H 4.547420 3.495360 4.266744 4.874231 5.007843 17 H 4.029250 2.766429 4.625458 4.822922 5.608563 18 H 4.812965 4.258364 3.519943 4.501830 3.788141 19 H 4.755588 4.615666 2.780688 3.967354 2.519272 6 7 8 9 10 6 H 0.000000 7 C 3.468361 0.000000 8 C 2.198012 1.485121 0.000000 9 C 4.664726 1.333310 2.504535 0.000000 10 C 2.674692 2.501864 1.336134 3.021468 0.000000 11 O 3.674187 2.369991 2.877851 3.368349 4.060310 12 S 2.496948 3.021452 2.613500 4.199370 3.552766 13 O 2.955973 4.323522 3.855000 5.562266 4.774044 14 H 2.444212 3.880806 3.367759 5.114614 4.355287 15 H 4.314003 3.355966 3.906069 4.286913 5.182274 16 H 3.754909 2.799333 2.132108 2.812520 1.080720 17 H 2.495257 3.497388 2.133371 4.101109 1.079969 18 H 4.989719 2.131235 2.807058 1.081847 2.818853 19 H 5.591928 2.130100 3.498786 1.081429 4.100947 11 12 13 14 15 11 O 0.000000 12 S 1.698341 0.000000 13 O 2.654473 1.454033 0.000000 14 H 3.856050 3.486634 3.510067 0.000000 15 H 3.168007 3.995172 4.331650 2.597997 0.000000 16 H 4.650810 4.387127 5.703124 5.301072 5.824808 17 H 4.758448 3.892882 4.913054 4.534531 5.835496 18 H 4.266454 4.836627 6.247653 5.749194 5.226739 19 H 3.681643 4.840559 6.144009 5.756025 4.442224 16 17 18 19 16 H 0.000000 17 H 1.800361 0.000000 18 H 2.240263 3.852927 0.000000 19 H 3.847518 5.180480 1.803860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168026 0.9922177 0.8763800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618894767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331318382749E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 -0.000738436 0.000652144 -0.000107958 2 6 -0.000032778 0.000500238 -0.000556278 3 6 0.000582447 0.000328879 -0.000708372 4 6 -0.000476456 0.000585043 -0.000207964 5 1 0.000060653 0.000023756 -0.000054550 6 1 -0.000011104 0.000047190 -0.000047125 7 6 0.000131050 0.000127239 -0.000673162 8 6 -0.000208356 0.000388702 -0.000461409 9 6 -0.000105690 -0.000725884 0.001156784 10 6 -0.000760443 -0.000158212 0.001161182 11 8 0.001294530 -0.000077675 -0.000257088 12 16 0.000892448 0.001161271 -0.000195979 13 8 -0.000186848 -0.002726722 0.000321300 14 1 -0.000149351 0.000073499 -0.000000980 15 1 -0.000098064 0.000077563 -0.000002919 16 1 -0.000075206 -0.000019464 0.000156978 17 1 -0.000093047 -0.000048339 0.000154117 18 1 -0.000027613 -0.000135165 0.000177085 19 1 0.000002265 -0.000074063 0.000146337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726722 RMS 0.000585331 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017203241 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84027 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487214 -0.379290 1.738711 2 6 0 0.310679 0.829478 0.882789 3 6 0 -0.511892 -1.449841 -0.168109 4 6 0 0.060299 -1.543176 1.222101 5 1 0 -0.828120 -2.416560 -0.607810 6 1 0 0.671523 1.757439 1.361449 7 6 0 -1.583410 -0.357778 -0.209583 8 6 0 -1.085853 0.933749 0.329109 9 6 0 -2.797259 -0.564433 -0.720712 10 6 0 -1.749298 2.092280 0.277455 11 8 0 0.537140 -1.003257 -1.061429 12 16 0 1.280781 0.479813 -0.692899 13 8 0 2.676121 0.343990 -0.305930 14 1 0 0.970025 -0.264673 2.702701 15 1 0 0.132425 -2.509803 1.698251 16 1 0 -2.738417 2.194636 -0.145708 17 1 0 -1.359470 3.022685 0.663201 18 1 0 -3.561849 0.199083 -0.773179 19 1 0 -3.119981 -1.514010 -1.125342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491606 0.000000 3 C 2.404216 2.641269 0.000000 4 C 1.343046 2.409836 1.506253 0.000000 5 H 3.374423 3.749067 1.108098 2.213744 0.000000 6 H 2.177592 1.104734 3.745219 3.359624 4.852749 7 C 2.843202 2.488056 1.530513 2.481263 2.228818 8 C 2.487085 1.505900 2.501631 2.871630 3.488383 9 C 4.107409 3.764768 2.512413 3.591392 2.705666 10 C 3.639494 2.490904 3.778402 4.169357 4.686353 11 O 2.869253 2.681452 1.448423 2.394452 2.016713 12 S 2.698247 1.883124 2.685637 3.041264 3.583808 13 O 3.081396 2.691480 3.660635 3.569145 4.471182 14 H 1.084214 2.223507 3.441257 2.157394 4.338597 15 H 2.160231 3.442027 2.240974 1.079949 2.499851 16 H 4.536610 3.495490 4.270846 4.865692 5.012575 17 H 4.017512 2.765461 4.627413 4.814063 5.610988 18 H 4.799898 4.258650 3.519559 4.487378 3.787111 19 H 4.743653 4.614536 2.778945 3.952913 2.516955 6 7 8 9 10 6 H 0.000000 7 C 3.467997 0.000000 8 C 2.198309 1.485192 0.000000 9 C 4.664647 1.333188 2.505112 0.000000 10 C 2.673488 2.503500 1.336047 3.025341 0.000000 11 O 3.675574 2.374661 2.884389 3.380366 4.074649 12 S 2.494769 3.023035 2.617540 4.209707 3.566934 13 O 2.965873 4.318027 3.860510 5.563737 4.793870 14 H 2.444790 3.874287 3.361069 5.099220 4.339558 15 H 4.314327 3.348900 3.900872 4.268360 5.170949 16 H 3.753712 2.802310 2.132195 2.818964 1.080694 17 H 2.492655 3.498490 2.133105 4.104860 1.080009 18 H 4.990646 2.131187 2.808083 1.081807 2.823715 19 H 5.591244 2.129915 3.499232 1.081466 4.105111 11 12 13 14 15 11 O 0.000000 12 S 1.699504 0.000000 13 O 2.638388 1.454361 0.000000 14 H 3.860256 3.490119 3.511850 0.000000 15 H 3.170065 3.996764 4.316395 2.598289 0.000000 16 H 4.668442 4.403861 5.724315 5.283387 5.811512 17 H 4.772808 3.908469 4.939698 4.515842 5.822844 18 H 4.281404 4.851425 6.257123 5.730156 5.205160 19 H 3.693168 4.850674 6.141530 5.739591 4.420682 16 17 18 19 16 H 0.000000 17 H 1.800415 0.000000 18 H 2.248109 3.858289 0.000000 19 H 3.854780 5.184582 1.803871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212309 0.9907764 0.8749788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679316061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334457442827E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 -0.000454888 0.000539678 -0.000147442 2 6 -0.000053334 0.000412235 -0.000464198 3 6 0.000319075 0.000277484 -0.000463210 4 6 -0.000204328 0.000472993 -0.000211221 5 1 0.000038305 0.000019575 -0.000035092 6 1 -0.000012945 0.000041097 -0.000045741 7 6 -0.000074775 0.000077170 -0.000402926 8 6 -0.000255196 0.000328658 -0.000315404 9 6 -0.000101510 -0.000511999 0.000837317 10 6 -0.000721100 -0.000254992 0.000818552 11 8 0.000576816 0.000216163 -0.000349679 12 16 0.001216216 0.000448489 -0.000024090 13 8 0.000032626 -0.001943666 0.000383193 14 1 -0.000096579 0.000059001 -0.000015558 15 1 -0.000043626 0.000053779 -0.000009725 16 1 -0.000065058 -0.000042312 0.000120088 17 1 -0.000090133 -0.000041944 0.000097813 18 1 -0.000012364 -0.000102242 0.000121858 19 1 0.000002798 -0.000049165 0.000105464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943666 RMS 0.000429176 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022965769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14194 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481419 -0.370767 1.735684 2 6 0 0.309762 0.836040 0.875147 3 6 0 -0.507732 -1.445559 -0.174793 4 6 0 0.058404 -1.535829 1.218569 5 1 0 -0.821741 -2.413295 -0.614016 6 1 0 0.668902 1.765389 1.352437 7 6 0 -1.582713 -0.356692 -0.213705 8 6 0 -1.088674 0.936367 0.324711 9 6 0 -2.801320 -0.572499 -0.709265 10 6 0 -1.762112 2.089670 0.289279 11 8 0 0.541578 -0.999422 -1.066369 12 16 0 1.287803 0.481555 -0.693215 13 8 0 2.679045 0.322080 -0.299382 14 1 0 0.957062 -0.253491 2.702785 15 1 0 0.127470 -2.501403 1.697236 16 1 0 -2.755257 2.187783 -0.125425 17 1 0 -1.376752 3.019705 0.680331 18 1 0 -3.571694 0.185606 -0.753870 19 1 0 -3.122296 -1.525008 -1.108407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492103 0.000000 3 C 2.404895 2.641280 0.000000 4 C 1.343027 2.409747 1.506690 0.000000 5 H 3.375091 3.749144 1.108166 2.214265 0.000000 6 H 2.178346 1.104753 3.745275 3.359862 4.852871 7 C 2.839183 2.487904 1.530598 2.476901 2.229113 8 C 2.482868 1.506209 2.502113 2.868192 3.488940 9 C 4.098152 3.764727 2.511661 3.580862 2.704872 10 C 3.630326 2.491483 3.779771 4.161983 4.687956 11 O 2.872339 2.681817 1.447411 2.396275 2.015515 12 S 2.697454 1.882016 2.684488 3.039108 3.582821 13 O 3.074263 2.693915 3.646316 3.552993 4.453850 14 H 1.084100 2.224036 3.441962 2.157516 4.339362 15 H 2.160178 3.442032 2.241156 1.079919 2.500130 16 H 4.526143 3.496097 4.272584 4.856778 5.014691 17 H 4.007726 2.765985 4.628716 4.806482 5.612563 18 H 4.789066 4.259396 3.519075 4.475652 3.786302 19 H 4.733698 4.613898 2.777390 3.941039 2.515160 6 7 8 9 10 6 H 0.000000 7 C 3.467823 0.000000 8 C 2.198311 1.485250 0.000000 9 C 4.664630 1.333100 2.505781 0.000000 10 C 2.673068 2.503969 1.335994 3.027240 0.000000 11 O 3.675734 2.377551 2.887924 3.388916 4.085004 12 S 2.493183 3.028605 2.625008 4.222820 3.585151 13 O 2.975286 4.316324 3.868145 5.568005 4.816095 14 H 2.445884 3.868723 3.355001 5.086186 4.325427 15 H 4.314806 3.343083 3.896292 4.253202 5.160504 16 H 3.753313 2.803035 2.132173 2.821728 1.080714 17 H 2.491934 3.498825 2.133015 4.106617 1.079995 18 H 4.991483 2.131176 2.809336 1.081753 2.826341 19 H 5.590675 2.129735 3.499688 1.081487 4.107252 11 12 13 14 15 11 O 0.000000 12 S 1.699820 0.000000 13 O 2.627433 1.454680 0.000000 14 H 3.864655 3.490343 3.508491 0.000000 15 H 3.172530 3.994830 4.297566 2.598549 0.000000 16 H 4.681108 4.424921 5.748282 5.266868 5.798333 17 H 4.783757 3.927937 4.968552 4.500091 5.812006 18 H 4.291964 4.868878 6.268726 5.714097 5.187654 19 H 3.701619 4.862885 6.141809 5.725653 4.402949 16 17 18 19 16 H 0.000000 17 H 1.800448 0.000000 18 H 2.251716 3.860935 0.000000 19 H 3.858210 5.186610 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274603 0.9883830 0.8729836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629630008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000650 -0.000004 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336740559105E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211665 0.000422673 -0.000177154 2 6 -0.000048328 0.000325234 -0.000390036 3 6 0.000159555 0.000212042 -0.000291331 4 6 -0.000026244 0.000364708 -0.000185092 5 1 0.000024215 0.000014435 -0.000020925 6 1 -0.000012232 0.000032708 -0.000042582 7 6 -0.000154151 0.000027423 -0.000215561 8 6 -0.000248736 0.000256407 -0.000212646 9 6 -0.000098468 -0.000346309 0.000584997 10 6 -0.000572627 -0.000278074 0.000542618 11 8 0.000158434 0.000329789 -0.000377059 12 16 0.001163130 0.000099272 0.000014009 13 8 0.000043936 -0.001361246 0.000498122 14 1 -0.000049167 0.000045740 -0.000020488 15 1 -0.000010418 0.000037068 -0.000009933 16 1 -0.000040136 -0.000048162 0.000091123 17 1 -0.000071521 -0.000032623 0.000057841 18 1 -0.000006012 -0.000070397 0.000080622 19 1 0.000000432 -0.000030687 0.000073474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361246 RMS 0.000325685 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027842984 at pt 48 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 = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44382 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478379 -0.361919 1.731350 2 6 0 0.308719 0.842856 0.866782 3 6 0 -0.504743 -1.441336 -0.180492 4 6 0 0.059121 -1.528400 1.214351 5 1 0 -0.816328 -2.410262 -0.618864 6 1 0 0.665912 1.774010 1.342024 7 6 0 -1.583515 -0.356191 -0.216196 8 6 0 -1.092050 0.938495 0.320760 9 6 0 -2.805943 -0.579963 -0.698496 10 6 0 -1.775312 2.086308 0.299614 11 8 0 0.542287 -0.993373 -1.072960 12 16 0 1.296022 0.481903 -0.693521 13 8 0 2.681996 0.301134 -0.289073 14 1 0 0.949519 -0.241909 2.700205 15 1 0 0.127625 -2.493050 1.694940 16 1 0 -2.772631 2.179071 -0.106281 17 1 0 -1.394318 3.016764 0.693825 18 1 0 -3.581147 0.173487 -0.736625 19 1 0 -3.125321 -1.535057 -1.092720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.405579 2.641218 0.000000 4 C 1.343035 2.409555 1.507020 0.000000 5 H 3.375719 3.749087 1.108185 2.214671 0.000000 6 H 2.179206 1.104758 3.745256 3.360120 4.852861 7 C 2.836261 2.488193 1.530543 2.473619 2.229333 8 C 2.479332 1.506466 2.501955 2.865182 3.488996 9 C 4.091267 3.765054 2.511138 3.573109 2.704608 10 C 3.622542 2.492195 3.780095 4.155479 4.688539 11 O 2.875234 2.681210 1.446873 2.398227 2.014849 12 S 2.694546 1.881383 2.684176 3.034999 3.582208 13 O 3.062299 2.694793 3.633634 3.533688 4.438322 14 H 1.084000 2.224585 3.442662 2.157691 4.340068 15 H 2.160109 3.441933 2.241258 1.079911 2.500318 16 H 4.516922 3.496719 4.272724 4.848529 5.015162 17 H 3.999869 2.766971 4.629301 4.800203 5.613363 18 H 4.780932 4.260284 3.518692 4.467021 3.786008 19 H 4.726339 4.613757 2.776396 3.932340 2.514354 6 7 8 9 10 6 H 0.000000 7 C 3.467814 0.000000 8 C 2.198067 1.485285 0.000000 9 C 4.664622 1.333049 2.506398 0.000000 10 C 2.672774 2.503727 1.335953 3.027776 0.000000 11 O 3.675029 2.378882 2.888880 3.394375 4.091413 12 S 2.491992 3.036770 2.634413 4.237181 3.604653 13 O 2.982355 4.316477 3.875764 5.573279 4.837457 14 H 2.447248 3.864546 3.350093 5.076313 4.313715 15 H 4.315333 3.338653 3.892490 4.241964 5.151565 16 H 3.753031 2.802434 2.132075 2.822074 1.080741 17 H 2.491816 3.498680 2.133014 4.107030 1.079957 18 H 4.991990 2.131182 2.810498 1.081703 2.827316 19 H 5.590292 2.129598 3.500083 1.081489 4.107969 11 12 13 14 15 11 O 0.000000 12 S 1.699567 0.000000 13 O 2.620798 1.455053 0.000000 14 H 3.868761 3.487313 3.497450 0.000000 15 H 3.175255 3.990018 4.274176 2.598788 0.000000 16 H 4.689088 4.447378 5.771743 5.252801 5.786588 17 H 4.790946 3.948187 4.995706 4.487548 5.803154 18 H 4.298533 4.887101 6.280410 5.701867 5.174738 19 H 3.707447 4.876040 6.143483 5.715142 4.389814 16 17 18 19 16 H 0.000000 17 H 1.800458 0.000000 18 H 2.252420 3.861688 0.000000 19 H 3.859041 5.187215 1.803803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348673 0.9857309 0.8708336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658535465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338415358207E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059908 0.000307565 -0.000172218 2 6 -0.000039803 0.000244241 -0.000304855 3 6 0.000081385 0.000153755 -0.000186357 4 6 0.000072660 0.000263874 -0.000155935 5 1 0.000015893 0.000010761 -0.000012268 6 1 -0.000010684 0.000023395 -0.000035638 7 6 -0.000153360 -0.000002525 -0.000102023 8 6 -0.000207689 0.000186989 -0.000138382 9 6 -0.000080778 -0.000232073 0.000405759 10 6 -0.000399250 -0.000232331 0.000327712 11 8 -0.000026864 0.000330058 -0.000342531 12 16 0.000931275 -0.000040248 0.000020619 13 8 -0.000043061 -0.000942077 0.000524415 14 1 -0.000017849 0.000033137 -0.000018142 15 1 0.000007845 0.000024823 -0.000009584 16 1 -0.000016213 -0.000041273 0.000064645 17 1 -0.000049884 -0.000022334 0.000031094 18 1 -0.000003128 -0.000046751 0.000053240 19 1 -0.000000586 -0.000018985 0.000050447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942077 RMS 0.000244479 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032067994 at pt 72 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 = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74613 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477737 -0.353259 1.726098 2 6 0 0.307519 0.849650 0.858318 3 6 0 -0.502379 -1.437286 -0.185554 4 6 0 0.062243 -1.521269 1.209450 5 1 0 -0.811504 -2.407457 -0.622871 6 1 0 0.662653 1.782783 1.331212 7 6 0 -1.585174 -0.356199 -0.217333 8 6 0 -1.095661 0.940239 0.317217 9 6 0 -2.810803 -0.587026 -0.687988 10 6 0 -1.787669 2.082923 0.307801 11 8 0 0.540462 -0.985830 -1.080832 12 16 0 1.304350 0.481553 -0.693815 13 8 0 2.683919 0.280923 -0.275514 14 1 0 0.946641 -0.230655 2.695625 15 1 0 0.132382 -2.485207 1.691251 16 1 0 -2.788852 2.170152 -0.089767 17 1 0 -1.410486 3.014276 0.703437 18 1 0 -3.590162 0.162337 -0.720492 19 1 0 -3.128737 -1.544416 -1.077767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.406273 2.641151 0.000000 4 C 1.343059 2.409297 1.507277 0.000000 5 H 3.376319 3.748984 1.108169 2.214986 0.000000 6 H 2.180093 1.104755 3.745226 3.360369 4.852802 7 C 2.834173 2.488652 1.530426 2.471251 2.229503 8 C 2.476623 1.506622 2.501477 2.862838 3.488780 9 C 4.086190 3.765506 2.510817 3.567558 2.704700 10 C 3.616436 2.492758 3.779846 4.150342 4.688556 11 O 2.878009 2.680215 1.446669 2.400162 2.014588 12 S 2.690014 1.881033 2.684127 3.029280 3.581654 13 O 3.045632 2.693752 3.621163 3.510868 4.423350 14 H 1.083921 2.225136 3.443371 2.157907 4.340732 15 H 2.160020 3.441761 2.241307 1.079920 2.500426 16 H 4.509498 3.497157 4.272089 4.841828 5.014839 17 H 3.993935 2.767876 4.629402 4.795430 5.613649 18 H 4.774876 4.261099 3.518431 4.460859 3.786068 19 H 4.720929 4.613875 2.775839 3.926099 2.514227 6 7 8 9 10 6 H 0.000000 7 C 3.467847 0.000000 8 C 2.197665 1.485302 0.000000 9 C 4.664553 1.333028 2.506928 0.000000 10 C 2.672364 2.503215 1.335923 3.027710 0.000000 11 O 3.673976 2.379158 2.888111 3.397697 4.094599 12 S 2.491126 3.046015 2.644358 4.251632 3.623286 13 O 2.987083 4.316765 3.882171 5.578121 4.856187 14 H 2.448715 3.861499 3.346463 5.068946 4.304741 15 H 4.315849 3.335471 3.889696 4.233935 5.144739 16 H 3.752615 2.801351 2.131952 2.821415 1.080757 17 H 2.491703 3.498347 2.133051 4.106863 1.079913 18 H 4.992171 2.131203 2.811496 1.081667 2.827547 19 H 5.589998 2.129506 3.500414 1.081483 4.108023 11 12 13 14 15 11 O 0.000000 12 S 1.698976 0.000000 13 O 2.616793 1.455486 0.000000 14 H 3.872583 3.481882 3.479586 0.000000 15 H 3.177908 3.982927 4.246171 2.598997 0.000000 16 H 4.693268 4.468841 5.792659 5.241773 5.777370 17 H 4.794858 3.967031 5.019334 4.478218 5.796596 18 H 4.302347 4.904983 6.290958 5.692704 5.165591 19 H 3.711476 4.889195 6.145115 5.707291 4.380348 16 17 18 19 16 H 0.000000 17 H 1.800446 0.000000 18 H 2.251941 3.861621 0.000000 19 H 3.858716 5.187171 1.803764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427752 0.9833368 0.8688327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0863814675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339608925776E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003796 0.000197413 -0.000135166 2 6 -0.000029648 0.000165641 -0.000208513 3 6 0.000046055 0.000106488 -0.000123163 4 6 0.000100456 0.000172454 -0.000123705 5 1 0.000010989 0.000008445 -0.000007885 6 1 -0.000008683 0.000014283 -0.000025588 7 6 -0.000126161 -0.000017230 -0.000042836 8 6 -0.000149313 0.000123718 -0.000086588 9 6 -0.000049251 -0.000152223 0.000285722 10 6 -0.000242642 -0.000158369 0.000161982 11 8 -0.000076402 0.000275190 -0.000263992 12 16 0.000674614 -0.000069306 0.000043753 13 8 -0.000133745 -0.000618685 0.000425137 14 1 -0.000003517 0.000021122 -0.000013541 15 1 0.000013842 0.000016077 -0.000009502 16 1 -0.000000302 -0.000029160 0.000039869 17 1 -0.000030843 -0.000013185 0.000012979 18 1 0.000000593 -0.000031596 0.000036128 19 1 0.000000162 -0.000011076 0.000034909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674614 RMS 0.000172577 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038767953 at pt 96 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 = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04882 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478475 -0.345355 1.720436 2 6 0 0.306090 0.856119 0.850433 3 6 0 -0.500186 -1.433370 -0.190574 4 6 0 0.067076 -1.514832 1.203741 5 1 0 -0.806784 -2.404665 -0.627081 6 1 0 0.658995 1.791141 1.321217 7 6 0 -1.587267 -0.356652 -0.217373 8 6 0 -1.099211 0.941722 0.313830 9 6 0 -2.815971 -0.594205 -0.676520 10 6 0 -1.798412 2.080035 0.312872 11 8 0 0.537189 -0.976997 -1.089661 12 16 0 1.312348 0.481214 -0.693761 13 8 0 2.684632 0.261129 -0.259987 14 1 0 0.946430 -0.220578 2.690075 15 1 0 0.140438 -2.478378 1.685887 16 1 0 -2.802795 2.162043 -0.077689 17 1 0 -1.424377 3.012647 0.708413 18 1 0 -3.599238 0.151262 -0.703348 19 1 0 -3.132635 -1.553773 -1.061927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493372 0.000000 3 C 2.406972 2.641124 0.000000 4 C 1.343094 2.409017 1.507493 0.000000 5 H 3.376904 3.748899 1.108131 2.215252 0.000000 6 H 2.180958 1.104738 3.745222 3.360600 4.852748 7 C 2.832406 2.489142 1.530289 2.469372 2.229657 8 C 2.474712 1.506699 2.500863 2.861263 3.488428 9 C 4.081752 3.765938 2.510618 3.562990 2.705003 10 C 3.612197 2.493165 3.779267 4.146898 4.688216 11 O 2.880809 2.679120 1.446645 2.402075 2.014567 12 S 2.684568 1.880862 2.684048 3.022485 3.580986 13 O 3.026058 2.691562 3.608215 3.485418 4.408083 14 H 1.083859 2.225667 3.444081 2.158135 4.341372 15 H 2.159919 3.441554 2.241327 1.079939 2.500498 16 H 4.504112 3.497429 4.271035 4.837109 5.014051 17 H 3.990139 2.768628 4.629187 4.792478 5.613575 18 H 4.769602 4.261766 3.518255 4.455864 3.786341 19 H 4.716136 4.614058 2.775525 3.920832 2.514496 6 7 8 9 10 6 H 0.000000 7 C 3.467848 0.000000 8 C 2.197188 1.485311 0.000000 9 C 4.664356 1.333027 2.507414 0.000000 10 C 2.671904 2.502635 1.335904 3.027520 0.000000 11 O 3.672840 2.378871 2.886013 3.400131 4.094822 12 S 2.490565 3.055607 2.653851 4.266127 3.639556 13 O 2.990710 4.316549 3.887151 5.582269 4.871783 14 H 2.450184 3.858936 3.343969 5.062531 4.298612 15 H 4.316327 3.333030 3.887976 4.227462 5.140373 16 H 3.752132 2.800150 2.131822 2.820580 1.080762 17 H 2.491595 3.497969 2.133110 4.106574 1.079870 18 H 4.992056 2.131238 2.812404 1.081641 2.827692 19 H 5.589659 2.129444 3.500716 1.081474 4.107893 11 12 13 14 15 11 O 0.000000 12 S 1.698231 0.000000 13 O 2.613967 1.455939 0.000000 14 H 3.876345 3.475162 3.457781 0.000000 15 H 3.180444 3.974328 4.214765 2.599168 0.000000 16 H 4.693947 4.487664 5.810211 5.233935 5.771163 17 H 4.795629 3.982952 5.039107 4.472298 5.792707 18 H 4.304908 4.922666 6.300450 5.684776 5.158356 19 H 3.714976 4.902509 6.146346 5.700324 4.372458 16 17 18 19 16 H 0.000000 17 H 1.800422 0.000000 18 H 2.251446 3.861426 0.000000 19 H 3.858083 5.186949 1.803730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508007 0.9813884 0.8670525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243651969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375265324E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 0.000010658 0.000093586 -0.000081337 2 6 -0.000016234 0.000087912 -0.000111976 3 6 0.000024830 0.000067377 -0.000081799 4 6 0.000075180 0.000090068 -0.000085026 5 1 0.000007423 0.000006878 -0.000006026 6 1 -0.000006045 0.000006022 -0.000014235 7 6 -0.000104895 -0.000025514 -0.000020549 8 6 -0.000086618 0.000065537 -0.000051954 9 6 -0.000006847 -0.000087575 0.000204358 10 6 -0.000111686 -0.000081892 0.000036755 11 8 -0.000058066 0.000194294 -0.000159193 12 16 0.000445455 -0.000051037 0.000076463 13 8 -0.000186173 -0.000336613 0.000243078 14 1 0.000000000 0.000009924 -0.000008109 15 1 0.000010961 0.000009673 -0.000008728 16 1 0.000008056 -0.000016097 0.000017830 17 1 -0.000015281 -0.000006132 0.000000579 18 1 0.000007094 -0.000022250 0.000025336 19 1 0.000002188 -0.000004160 0.000024533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445455 RMS 0.000106741 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056217950 at pt 145 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 = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35143 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479204 -0.339812 1.714927 2 6 0 0.304289 0.861310 0.844380 3 6 0 -0.497969 -1.429651 -0.196564 4 6 0 0.072482 -1.510296 1.196702 5 1 0 -0.801798 -2.401511 -0.633620 6 1 0 0.654586 1.797633 1.314441 7 6 0 -1.589722 -0.357703 -0.216214 8 6 0 -1.102142 0.942895 0.310014 9 6 0 -2.822340 -0.602289 -0.661017 10 6 0 -1.805670 2.078517 0.311553 11 8 0 0.533405 -0.966554 -1.099166 12 16 0 1.319761 0.481832 -0.692601 13 8 0 2.684499 0.242788 -0.244009 14 1 0 0.946394 -0.214009 2.684749 15 1 0 0.149814 -2.474067 1.677811 16 1 0 -2.811851 2.156374 -0.075191 17 1 0 -1.433696 3.012820 0.704933 18 1 0 -3.609678 0.139097 -0.680328 19 1 0 -3.138372 -1.564121 -1.041237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.407574 2.641152 0.000000 4 C 1.343135 2.408813 1.507683 0.000000 5 H 3.377460 3.748855 1.108080 2.215560 0.000000 6 H 2.181701 1.104701 3.745248 3.360818 4.852711 7 C 2.830208 2.489604 1.530158 2.467331 2.229844 8 C 2.473817 1.506735 2.500124 2.860787 3.487937 9 C 4.076051 3.766184 2.510567 3.557470 2.705650 10 C 3.610876 2.493476 3.778294 4.146145 4.687404 11 O 2.883550 2.677863 1.446679 2.403978 2.014598 12 S 2.679147 1.880824 2.684020 3.015583 3.580246 13 O 3.006690 2.689343 3.595470 3.459998 4.392993 14 H 1.083811 2.226110 3.444697 2.158325 4.341994 15 H 2.159842 3.441396 2.241364 1.079954 2.500708 16 H 4.501834 3.497589 4.269469 4.835448 5.012632 17 H 3.989915 2.769302 4.628589 4.792597 5.613021 18 H 4.762935 4.262095 3.518200 4.449948 3.786959 19 H 4.709801 4.614128 2.775479 3.914186 2.515343 6 7 8 9 10 6 H 0.000000 7 C 3.467750 0.000000 8 C 2.196712 1.485330 0.000000 9 C 4.663804 1.333049 2.507902 0.000000 10 C 2.671618 2.502067 1.335886 3.027578 0.000000 11 O 3.671636 2.378649 2.882152 3.403775 4.090704 12 S 2.490382 3.065429 2.661472 4.281742 3.650486 13 O 2.994471 4.316286 3.890468 5.586889 4.882640 14 H 2.451448 3.855920 3.342797 5.054529 4.296695 15 H 4.316741 3.330513 3.887659 4.219878 5.139708 16 H 3.751794 2.798941 2.131671 2.820199 1.080756 17 H 2.491807 3.497611 2.133185 4.106478 1.079831 18 H 4.991371 2.131298 2.813290 1.081632 2.828359 19 H 5.589019 2.129419 3.501034 1.081464 4.107912 11 12 13 14 15 11 O 0.000000 12 S 1.697490 0.000000 13 O 2.611706 1.456326 0.000000 14 H 3.880063 3.468441 3.436175 0.000000 15 H 3.182976 3.965472 4.183219 2.599293 0.000000 16 H 4.689557 4.500612 5.822386 5.230716 5.769356 17 H 4.791626 3.992559 5.053029 4.471792 5.793093 18 H 4.308483 4.941355 6.310134 5.675052 5.150070 19 H 3.720536 4.917563 6.148685 5.691317 4.362728 16 17 18 19 16 H 0.000000 17 H 1.800390 0.000000 18 H 2.252138 3.861622 0.000000 19 H 3.857712 5.186850 1.803701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586104 0.9800174 0.8654250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734141595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755535080E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004243 0.000004588 -0.000028856 2 6 0.000000107 0.000018259 -0.000030740 3 6 0.000001444 0.000035609 -0.000050864 4 6 0.000027110 0.000024070 -0.000041041 5 1 0.000003360 0.000006097 -0.000004526 6 1 -0.000002566 -0.000000216 -0.000003702 7 6 -0.000120260 -0.000035300 -0.000029572 8 6 -0.000028488 0.000006133 -0.000028920 9 6 0.000065116 -0.000020865 0.000144547 10 6 -0.000016271 -0.000009876 -0.000040385 11 8 -0.000016111 0.000100381 -0.000047966 12 16 0.000239556 -0.000029251 0.000089345 13 8 -0.000184214 -0.000086558 0.000052909 14 1 -0.000000576 0.000000638 -0.000002601 15 1 0.000004073 0.000005053 -0.000006481 16 1 0.000006691 -0.000003366 0.000000098 17 1 -0.000003599 -0.000001622 -0.000006470 18 1 0.000021516 -0.000018177 0.000017787 19 1 0.000007356 0.000004401 0.000017436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239556 RMS 0.000056149 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 = 0.000000047 at pt 39 Maximum DWI gradient std dev = 0.123485883 at pt 295 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 = 0.29895 NET REACTION COORDINATE UP TO THIS POINT = 6.65038 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000722 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520043 -0.368720 1.748267 2 6 0 0.142941 0.825087 1.166302 3 6 0 -0.750325 -1.560503 0.090380 4 6 0 0.065975 -1.598968 1.202038 5 1 0 -0.951562 -2.455709 -0.500086 6 1 0 0.565068 1.767367 1.521140 7 6 0 -1.612717 -0.375246 -0.159689 8 6 0 -1.104288 0.915483 0.378614 9 6 0 -2.782599 -0.510019 -0.799736 10 6 0 -1.727635 2.088892 0.193147 11 8 0 0.614471 -0.827195 -1.164670 12 16 0 1.350505 0.372630 -0.776844 13 8 0 2.708135 0.491049 -0.349799 14 1 0 1.263859 -0.388023 2.547692 15 1 0 0.476140 -2.534696 1.570235 16 1 0 -2.646818 2.196759 -0.362427 17 1 0 -1.367233 3.023636 0.594799 18 1 0 -3.465649 0.309104 -0.975582 19 1 0 -3.141277 -1.451274 -1.191625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380603 0.000000 3 C 2.404739 2.765244 0.000000 4 C 1.420582 2.425541 1.379713 0.000000 5 H 3.402387 3.839064 1.091119 2.160235 0.000000 6 H 2.148600 1.091783 3.853835 3.418060 4.921371 7 C 2.861643 2.506270 1.486973 2.483909 2.209371 8 C 2.482655 1.477906 2.517712 2.893097 3.487173 9 C 4.173694 3.769164 2.454783 3.647915 2.688530 10 C 3.675637 2.458310 3.779388 4.223176 4.662216 11 O 2.950308 2.895826 1.993881 2.549076 2.355035 12 S 2.759611 2.332112 2.983717 3.074604 3.657268 13 O 3.151004 2.998393 4.045190 3.709094 4.700994 14 H 1.092115 2.153214 3.386743 2.170737 4.297949 15 H 2.173723 3.400342 2.154818 1.085997 2.516109 16 H 4.589740 3.464282 4.233053 4.920807 4.953615 17 H 4.049738 2.727794 4.652886 4.877633 5.603104 18 H 4.874888 4.227982 3.464778 4.566743 3.767083 19 H 4.818729 4.639799 2.715165 4.004735 2.506385 6 7 8 9 10 6 H 0.000000 7 C 3.486936 0.000000 8 C 2.194954 1.488036 0.000000 9 C 4.666885 1.340316 2.497457 0.000000 10 C 2.668975 2.491922 1.341584 2.975416 0.000000 11 O 3.734671 2.484877 2.893577 3.431306 3.979032 12 S 2.800524 3.117833 2.766909 4.226363 3.655323 13 O 3.118034 4.410937 3.904523 5.599351 4.745940 14 H 2.487533 3.950286 3.465854 5.252997 4.541809 15 H 4.303262 3.466869 3.977618 4.509485 5.303825 16 H 3.748121 2.779510 2.137805 2.745237 1.079442 17 H 2.483970 3.490260 2.135459 4.053974 1.079334 18 H 4.960527 2.137141 2.788829 1.080945 2.748502 19 H 5.608541 2.135234 3.495213 1.080828 4.055706 11 12 13 14 15 11 O 0.000000 12 S 1.460047 0.000000 13 O 2.604843 1.428127 0.000000 14 H 3.794234 3.411545 3.354720 0.000000 15 H 3.227135 3.837426 4.221784 2.486791 0.000000 16 H 4.519281 4.413364 5.620064 5.517543 5.989550 17 H 4.674589 4.036749 4.890285 4.730312 5.936712 18 H 4.239612 4.820672 6.208085 5.938661 5.486901 19 H 3.807341 4.865674 6.220684 5.875221 4.678395 16 17 18 19 16 H 0.000000 17 H 1.799262 0.000000 18 H 2.147018 3.773345 0.000000 19 H 3.773620 5.134527 1.803003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525642 0.9381150 0.8570680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4274740432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= 0.008349 0.000049 -0.007843 Rot= 0.999999 -0.000732 0.000756 0.000749 Ang= -0.15 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) = 0.612925277420E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-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 0.000097734 0.000078097 0.000275458 2 6 -0.001684666 0.000440858 0.002336496 3 6 -0.002899999 -0.001174218 0.002454210 4 6 -0.000150977 -0.000289474 0.000260335 5 1 -0.000295669 -0.000125213 0.000241228 6 1 -0.000121546 0.000024809 0.000147498 7 6 -0.000301295 -0.000325862 0.000433225 8 6 -0.000151662 -0.000159792 0.000252945 9 6 0.000075773 0.000220574 -0.000191077 10 6 0.000115921 -0.000098342 -0.000173838 11 8 0.002410566 0.001034563 -0.003244734 12 16 0.002372743 -0.000221611 -0.002276075 13 8 0.000284254 0.000503065 -0.000138786 14 1 0.000063295 -0.000024961 -0.000133975 15 1 0.000104542 0.000077559 -0.000091902 16 1 0.000044817 -0.000000118 -0.000073150 17 1 -0.000008262 -0.000008462 0.000008223 18 1 0.000074481 0.000031949 -0.000117541 19 1 -0.000030049 0.000016578 0.000031462 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244734 RMS 0.000974315 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 = 0.000006361 at pt 17 Maximum DWI gradient std dev = 0.043734584 at pt 20 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 = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.30312 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520331 -0.365398 1.749539 2 6 0 0.132131 0.825858 1.183067 3 6 0 -0.768651 -1.568802 0.109221 4 6 0 0.063178 -1.601486 1.201329 5 1 0 -0.970801 -2.462352 -0.482948 6 1 0 0.556471 1.769433 1.531730 7 6 0 -1.614452 -0.376977 -0.156578 8 6 0 -1.105568 0.914218 0.380483 9 6 0 -2.782507 -0.508489 -0.801339 10 6 0 -1.726981 2.088345 0.191775 11 8 0 0.627622 -0.820289 -1.180407 12 16 0 1.355889 0.371175 -0.783056 13 8 0 2.709843 0.493680 -0.350393 14 1 0 1.272575 -0.390351 2.540786 15 1 0 0.487048 -2.533240 1.565011 16 1 0 -2.643396 2.196785 -0.368484 17 1 0 -1.367732 3.022998 0.594809 18 1 0 -3.460641 0.312746 -0.984920 19 1 0 -3.143781 -1.450041 -1.190113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375020 0.000000 3 C 2.408380 2.774697 0.000000 4 C 1.427388 2.428392 1.373210 0.000000 5 H 3.406565 3.847647 1.090854 2.155688 0.000000 6 H 2.146218 1.091771 3.863067 3.422806 4.929451 7 C 2.861942 2.508388 1.485421 2.481487 2.206716 8 C 2.480984 1.477784 2.520414 2.892840 3.487822 9 C 4.175667 3.770075 2.451326 3.647361 2.683511 10 C 3.673948 2.456182 3.781526 4.223591 4.662178 11 O 2.966989 2.922554 2.042790 2.569346 2.395366 12 S 2.766719 2.360076 3.012197 3.082252 3.678644 13 O 3.153045 3.017688 4.070011 3.715158 4.722587 14 H 1.092047 2.150158 3.386422 2.173393 4.297545 15 H 2.175935 3.399321 2.150870 1.086322 2.514853 16 H 4.589115 3.462702 4.233499 4.921049 4.951589 17 H 4.047149 2.724530 4.656106 4.878650 5.604301 18 H 4.877016 4.227465 3.461817 4.567414 3.761975 19 H 4.821175 4.641476 2.709912 4.003314 2.499340 6 7 8 9 10 6 H 0.000000 7 C 3.488605 0.000000 8 C 2.195253 1.488148 0.000000 9 C 4.667003 1.340659 2.496583 0.000000 10 C 2.666709 2.492354 1.341767 2.973880 0.000000 11 O 3.750654 2.504326 2.906689 3.445271 3.985874 12 S 2.820005 3.126521 2.776236 4.230894 3.661018 13 O 3.131603 4.415329 3.907479 5.601214 4.745767 14 H 2.489109 3.951060 3.467618 5.256182 4.545231 15 H 4.303361 3.468377 3.978002 4.515442 5.305351 16 H 3.746010 2.779907 2.137953 2.743214 1.079568 17 H 2.480283 3.490743 2.135795 4.052434 1.079385 18 H 4.959098 2.137822 2.787914 1.080738 2.746441 19 H 5.609395 2.135067 3.494397 1.080826 4.054272 11 12 13 14 15 11 O 0.000000 12 S 1.451842 0.000000 13 O 2.598284 1.426673 0.000000 14 H 3.801065 3.410981 3.347561 0.000000 15 H 3.239025 3.834570 4.215665 2.482169 0.000000 16 H 4.523440 4.415767 5.617656 5.521952 5.992597 17 H 4.680138 4.043364 4.890550 4.733815 5.937447 18 H 4.246867 4.821112 6.205661 5.943760 5.494181 19 H 3.823633 4.871299 6.224797 5.877649 4.684757 16 17 18 19 16 H 0.000000 17 H 1.799411 0.000000 18 H 2.144174 3.771111 0.000000 19 H 3.771578 5.133068 1.802755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453681 0.9333528 0.8547673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0329680115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000028 -0.000018 0.000014 Rot= 1.000000 0.000031 -0.000009 0.000017 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) = 0.534969971085E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 0.000086883 0.000313323 0.000362992 2 6 -0.002615699 0.000398456 0.003764961 3 6 -0.004339233 -0.001796333 0.004086894 4 6 -0.000384758 -0.000432372 0.000223105 5 1 -0.000452602 -0.000182682 0.000384347 6 1 -0.000202883 0.000041163 0.000248835 7 6 -0.000553372 -0.000472274 0.000813027 8 6 -0.000332663 -0.000295546 0.000542584 9 6 0.000062584 0.000390996 -0.000384504 10 6 0.000170513 -0.000154513 -0.000346757 11 8 0.003883101 0.001797245 -0.005109221 12 16 0.003683057 -0.000594580 -0.003847752 13 8 0.000549246 0.000876063 -0.000171450 14 1 0.000130654 -0.000039521 -0.000163112 15 1 0.000176662 0.000072827 -0.000118198 16 1 0.000080930 0.000000274 -0.000126692 17 1 -0.000011438 -0.000015044 0.000001299 18 1 0.000121750 0.000061270 -0.000195266 19 1 -0.000052732 0.000031248 0.000034909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109221 RMS 0.001553845 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 = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026206918 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60622 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520655 -0.362783 1.750993 2 6 0 0.121169 0.826542 1.199585 3 6 0 -0.786556 -1.576504 0.127571 4 6 0 0.060764 -1.603717 1.201244 5 1 0 -0.992283 -2.469828 -0.463445 6 1 0 0.546258 1.771237 1.544229 7 6 0 -1.616819 -0.378811 -0.152790 8 6 0 -1.107295 0.912797 0.383042 9 6 0 -2.782469 -0.506760 -0.803216 10 6 0 -1.726289 2.087728 0.190140 11 8 0 0.640258 -0.814141 -1.196709 12 16 0 1.361673 0.369957 -0.789489 13 8 0 2.711871 0.496643 -0.350835 14 1 0 1.280636 -0.392432 2.534560 15 1 0 0.496785 -2.531985 1.560365 16 1 0 -2.639455 2.196839 -0.375466 17 1 0 -1.368187 3.022318 0.594466 18 1 0 -3.455050 0.316862 -0.995288 19 1 0 -3.146561 -1.448487 -1.188923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370450 0.000000 3 C 2.411933 2.783489 0.000000 4 C 1.433053 2.431010 1.368015 0.000000 5 H 3.410624 3.856358 1.090711 2.151800 0.000000 6 H 2.144166 1.091755 3.871780 3.426902 4.938066 7 C 2.862419 2.510457 1.484051 2.479533 2.204292 8 C 2.479640 1.477601 2.522847 2.892517 3.488827 9 C 4.177959 3.770944 2.448343 3.647622 2.678403 10 C 3.672877 2.454113 3.783333 4.224056 4.662323 11 O 2.984457 2.950174 2.090625 2.590255 2.438066 12 S 2.774576 2.388250 3.040493 3.090432 3.702943 13 O 3.155587 3.037166 4.094607 3.721402 4.746935 14 H 1.091983 2.147655 3.386577 2.175553 4.297647 15 H 2.177694 3.398670 2.147745 1.086631 2.513364 16 H 4.589094 3.461147 4.233721 4.921526 4.949615 17 H 4.045267 2.721356 4.658910 4.879577 5.605724 18 H 4.879570 4.226888 3.459264 4.568842 3.756823 19 H 4.823933 4.643144 2.705396 4.002989 2.492061 6 7 8 9 10 6 H 0.000000 7 C 3.490198 0.000000 8 C 2.195339 1.488281 0.000000 9 C 4.666926 1.340957 2.495708 0.000000 10 C 2.664244 2.492669 1.341950 2.972145 0.000000 11 O 3.769053 2.524614 2.920936 3.458956 3.993087 12 S 2.841607 3.136472 2.786630 4.235886 3.666868 13 O 3.147339 4.420769 3.911239 5.603502 4.745679 14 H 2.490287 3.951870 3.469131 5.259529 4.548527 15 H 4.303537 3.469637 3.978151 4.521234 5.306725 16 H 3.743679 2.780169 2.138133 2.740962 1.079670 17 H 2.476359 3.491115 2.136082 4.050691 1.079432 18 H 4.957300 2.138424 2.786913 1.080561 2.744052 19 H 5.610139 2.134922 3.493614 1.080825 4.052630 11 12 13 14 15 11 O 0.000000 12 S 1.445115 0.000000 13 O 2.593307 1.425307 0.000000 14 H 3.809238 3.411321 3.341317 0.000000 15 H 3.251620 3.832899 4.210925 2.478137 0.000000 16 H 4.527356 4.417911 5.614976 5.526273 5.995434 17 H 4.686212 4.049999 4.890757 4.737166 5.938128 18 H 4.253386 4.821410 6.203109 5.948920 5.501300 19 H 3.839590 4.877546 6.229538 5.880446 4.691111 16 17 18 19 16 H 0.000000 17 H 1.799529 0.000000 18 H 2.140955 3.768529 0.000000 19 H 3.769254 5.131392 1.802531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378633 0.9283087 0.8523149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6167696133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000079 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 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) = 0.430645004440E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-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 0.000100895 0.000308782 0.000460986 2 6 -0.003121614 0.000330798 0.004449938 3 6 -0.004967673 -0.001982116 0.004834868 4 6 -0.000434258 -0.000464896 0.000315843 5 1 -0.000567236 -0.000213743 0.000506001 6 1 -0.000275253 0.000042045 0.000335551 7 6 -0.000836283 -0.000564652 0.001172219 8 6 -0.000550214 -0.000404625 0.000858580 9 6 0.000038990 0.000527779 -0.000551984 10 6 0.000206016 -0.000200223 -0.000501255 11 8 0.004467923 0.001940626 -0.006250855 12 16 0.004611723 -0.000633123 -0.004802600 13 8 0.000801698 0.001177320 -0.000136217 14 1 0.000151352 -0.000041599 -0.000161790 15 1 0.000186812 0.000064596 -0.000117337 16 1 0.000110190 0.000000553 -0.000173260 17 1 -0.000011495 -0.000018670 -0.000011173 18 1 0.000157794 0.000085673 -0.000255714 19 1 -0.000069366 0.000045473 0.000028199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250855 RMS 0.001862009 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 = 0.000003329 at pt 67 Maximum DWI gradient std dev = 0.014766294 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90936 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521020 -0.360852 1.752651 2 6 0 0.110110 0.827013 1.215787 3 6 0 -0.803862 -1.583499 0.145412 4 6 0 0.058714 -1.605672 1.201758 5 1 0 -1.015670 -2.477884 -0.441729 6 1 0 0.534443 1.772686 1.558581 7 6 0 -1.619904 -0.380725 -0.148239 8 6 0 -1.109579 0.911196 0.386409 9 6 0 -2.782492 -0.504809 -0.805415 10 6 0 -1.725558 2.087037 0.188193 11 8 0 0.652324 -0.808734 -1.213519 12 16 0 1.367862 0.368935 -0.796175 13 8 0 2.714243 0.499979 -0.351109 14 1 0 1.287961 -0.394255 2.529159 15 1 0 0.505148 -2.531005 1.556451 16 1 0 -2.634961 2.196892 -0.383456 17 1 0 -1.368529 3.021627 0.593572 18 1 0 -3.448867 0.321477 -1.006681 19 1 0 -3.149556 -1.446537 -1.188284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366782 0.000000 3 C 2.415242 2.791346 0.000000 4 C 1.437632 2.433268 1.363963 0.000000 5 H 3.414461 3.864852 1.090652 2.148512 0.000000 6 H 2.142389 1.091726 3.879702 3.430298 4.946862 7 C 2.863098 2.512398 1.482842 2.478053 2.202116 8 C 2.478624 1.477362 2.524885 2.892115 3.490057 9 C 4.180624 3.771757 2.445940 3.648712 2.673379 10 C 3.672438 2.452201 3.784731 4.224576 4.662537 11 O 3.002665 2.978453 2.137155 2.611713 2.482725 12 S 2.783207 2.416561 3.068383 3.099142 3.729777 13 O 3.158649 3.056734 4.118796 3.727868 4.773692 14 H 1.091915 2.145641 3.387075 2.177286 4.298186 15 H 2.179062 3.398292 2.145298 1.086900 2.511659 16 H 4.589687 3.459706 4.233673 4.922224 4.947630 17 H 4.044135 2.718429 4.661211 4.880452 5.607226 18 H 4.882570 4.226257 3.457211 4.571021 3.751806 19 H 4.827104 4.644783 2.701811 4.003826 2.484853 6 7 8 9 10 6 H 0.000000 7 C 3.491650 0.000000 8 C 2.195214 1.488401 0.000000 9 C 4.666639 1.341227 2.494825 0.000000 10 C 2.661650 2.492830 1.342133 2.970191 0.000000 11 O 3.789744 2.545787 2.936363 3.472302 4.000576 12 S 2.865307 3.147786 2.798262 4.241339 3.672888 13 O 3.165159 4.427373 3.915948 5.606255 4.745675 14 H 2.491073 3.952761 3.470415 5.263098 4.551728 15 H 4.303792 3.470665 3.978076 4.526860 5.307965 16 H 3.741201 2.780248 2.138340 2.738431 1.079753 17 H 2.472326 3.491342 2.136327 4.048729 1.079472 18 H 4.955133 2.138952 2.785810 1.080422 2.741300 19 H 5.610750 2.134827 3.492859 1.080822 4.050754 11 12 13 14 15 11 O 0.000000 12 S 1.439818 0.000000 13 O 2.589979 1.424078 0.000000 14 H 3.818830 3.412725 3.336147 0.000000 15 H 3.265059 3.832594 4.207820 2.474805 0.000000 16 H 4.530898 4.419769 5.612001 5.530524 5.998045 17 H 4.692663 4.056600 4.890824 4.740431 5.938815 18 H 4.259099 4.821561 6.200449 5.954157 5.508225 19 H 3.855090 4.884338 6.234896 5.883727 4.697500 16 17 18 19 16 H 0.000000 17 H 1.799618 0.000000 18 H 2.137296 3.765558 0.000000 19 H 3.766581 5.129479 1.802343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301038 0.9229875 0.8497227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1808114688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313861920688E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 0.000106589 0.000233727 0.000525402 2 6 -0.003308998 0.000211922 0.004653512 3 6 -0.005053103 -0.001920837 0.005061931 4 6 -0.000429036 -0.000443315 0.000413556 5 1 -0.000628635 -0.000219643 0.000587923 6 1 -0.000325579 0.000034441 0.000394460 7 6 -0.001090641 -0.000606013 0.001460257 8 6 -0.000759540 -0.000478881 0.001146318 9 6 0.000019048 0.000624176 -0.000682022 10 6 0.000228685 -0.000234204 -0.000625259 11 8 0.004571710 0.001869472 -0.006778729 12 16 0.005142020 -0.000614706 -0.005315832 13 8 0.000978517 0.001392785 -0.000081139 14 1 0.000150169 -0.000038337 -0.000144637 15 1 0.000169940 0.000051398 -0.000102298 16 1 0.000131453 -0.000000829 -0.000205747 17 1 -0.000008145 -0.000019501 -0.000028264 18 1 0.000182670 0.000099978 -0.000291509 19 1 -0.000077123 0.000058365 0.000012076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006778729 RMS 0.001987755 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 = 0.000002198 at pt 45 Maximum DWI gradient std dev = 0.010090925 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521401 -0.359497 1.754471 2 6 0 0.099045 0.827192 1.231614 3 6 0 -0.820501 -1.589796 0.162792 4 6 0 0.056927 -1.607400 1.202775 5 1 0 -1.040371 -2.486211 -0.418254 6 1 0 0.521329 1.773740 1.574417 7 6 0 -1.623680 -0.382690 -0.142960 8 6 0 -1.112434 0.909433 0.390576 9 6 0 -2.782555 -0.502666 -0.807920 10 6 0 -1.724778 2.086279 0.185947 11 8 0 0.663888 -0.803880 -1.230671 12 16 0 1.374394 0.368022 -0.803098 13 8 0 2.716886 0.503671 -0.351237 14 1 0 1.294604 -0.395856 2.524514 15 1 0 0.512203 -2.530305 1.553251 16 1 0 -2.629986 2.196895 -0.392305 17 1 0 -1.368671 3.020967 0.591995 18 1 0 -3.442182 0.326484 -1.018843 19 1 0 -3.152612 -1.444187 -1.188386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363816 0.000000 3 C 2.418218 2.798174 0.000000 4 C 1.441308 2.435127 1.360792 0.000000 5 H 3.418008 3.872851 1.090650 2.145718 0.000000 6 H 2.140822 1.091691 3.886717 3.433059 4.955484 7 C 2.863940 2.514170 1.481785 2.476965 2.200190 8 C 2.477864 1.477089 2.526510 2.891630 3.491389 9 C 4.183595 3.772511 2.444133 3.650478 2.668613 10 C 3.672521 2.450521 3.785734 4.225125 4.662739 11 O 3.021400 3.007041 2.182388 2.633573 2.528786 12 S 2.792498 2.444874 3.095733 3.108302 3.758436 13 O 3.162155 3.076228 4.142456 3.734563 4.802173 14 H 1.091847 2.144014 3.387756 2.178687 4.299020 15 H 2.180133 3.398078 2.143370 1.087135 2.509833 16 H 4.590755 3.458440 4.233368 4.923053 4.945608 17 H 4.043669 2.715870 4.663029 4.881308 5.608689 18 H 4.885881 4.225583 3.455662 4.573757 3.747086 19 H 4.830666 4.646379 2.699190 4.005675 2.477999 6 7 8 9 10 6 H 0.000000 7 C 3.492941 0.000000 8 C 2.194923 1.488494 0.000000 9 C 4.666176 1.341475 2.493936 0.000000 10 C 2.659046 2.492831 1.342313 2.968046 0.000000 11 O 3.812213 2.567778 2.952830 3.485314 4.008186 12 S 2.890733 3.160348 2.811102 4.247157 3.679060 13 O 3.184602 4.435034 3.921559 5.609378 4.745693 14 H 2.491542 3.953729 3.471498 5.266853 4.554839 15 H 4.304106 3.471509 3.977820 4.532315 5.309091 16 H 3.738695 2.780123 2.138557 2.735625 1.079820 17 H 2.468365 3.491428 2.136540 4.046581 1.079504 18 H 4.952672 2.139404 2.784603 1.080317 2.738224 19 H 5.611237 2.134789 3.492130 1.080814 4.048665 11 12 13 14 15 11 O 0.000000 12 S 1.435616 0.000000 13 O 2.588029 1.422977 0.000000 14 H 3.829582 3.415095 3.331963 0.000000 15 H 3.279295 3.833544 4.206271 2.472120 0.000000 16 H 4.533996 4.421378 5.608720 5.534672 6.000413 17 H 4.699241 4.063103 4.890628 4.743663 5.939555 18 H 4.264083 4.821584 6.197678 5.959387 5.514895 19 H 3.870071 4.891455 6.240671 5.887474 4.703945 16 17 18 19 16 H 0.000000 17 H 1.799682 0.000000 18 H 2.133226 3.762245 0.000000 19 H 3.763558 5.127358 1.802185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222038 0.9174497 0.8470263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7318154268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193489245595E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 0.000101260 0.000140136 0.000560024 2 6 -0.003293959 0.000081314 0.004569590 3 6 -0.004847897 -0.001745075 0.004989429 4 6 -0.000408744 -0.000402149 0.000496302 5 1 -0.000645386 -0.000206978 0.000631131 6 1 -0.000353063 0.000022310 0.000424783 7 6 -0.001290883 -0.000611306 0.001665105 8 6 -0.000936362 -0.000520060 0.001376506 9 6 0.000010537 0.000678726 -0.000770204 10 6 0.000244433 -0.000256736 -0.000712110 11 8 0.004424366 0.001725455 -0.006889709 12 16 0.005376536 -0.000592752 -0.005520446 13 8 0.001075371 0.001530490 -0.000028613 14 1 0.000138711 -0.000033428 -0.000123277 15 1 0.000142452 0.000038091 -0.000082771 16 1 0.000144543 -0.000003588 -0.000223649 17 1 -0.000001912 -0.000018362 -0.000047116 18 1 0.000196537 0.000105745 -0.000305722 19 1 -0.000076540 0.000068169 -0.000009253 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889709 RMS 0.002001527 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= -0.0004011811 Current lowest Hessian eigenvalue = 0.0000626341 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007782266 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51569 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521763 -0.358615 1.756424 2 6 0 0.088041 0.827053 1.247039 3 6 0 -0.836490 -1.595448 0.179770 4 6 0 0.055296 -1.608953 1.204217 5 1 0 -1.065827 -2.494533 -0.393501 6 1 0 0.507261 1.774381 1.591329 7 6 0 -1.628095 -0.384681 -0.137015 8 6 0 -1.115842 0.907534 0.395494 9 6 0 -2.782625 -0.500378 -0.810699 10 6 0 -1.723940 2.085463 0.183438 11 8 0 0.675038 -0.799421 -1.248045 12 16 0 1.381216 0.367157 -0.810234 13 8 0 2.719727 0.507689 -0.351245 14 1 0 1.300648 -0.397279 2.520508 15 1 0 0.518073 -2.529871 1.550707 16 1 0 -2.624618 2.196809 -0.401811 17 1 0 -1.368529 3.020367 0.589658 18 1 0 -3.435103 0.331751 -1.031501 19 1 0 -3.155562 -1.441477 -1.189356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361395 0.000000 3 C 2.420835 2.803985 0.000000 4 C 1.444254 2.436603 1.358292 0.000000 5 H 3.421223 3.880170 1.090683 2.143333 0.000000 6 H 2.139425 1.091656 3.892803 3.435270 4.963647 7 C 2.864905 2.515755 1.480861 2.476197 2.198501 8 C 2.477299 1.476800 2.527744 2.891073 3.492718 9 C 4.186788 3.773206 2.442877 3.652755 2.664227 10 C 3.673007 2.449105 3.786381 4.225681 4.662868 11 O 3.040499 3.035692 2.226439 2.655751 2.575706 12 S 2.802346 2.473091 3.122522 3.117867 3.788266 13 O 3.166039 3.095525 4.165554 3.741501 4.831723 14 H 1.091779 2.142692 3.388513 2.179834 4.300015 15 H 2.180983 3.397953 2.141834 1.087340 2.507974 16 H 4.592154 3.457377 4.232830 4.923930 4.943540 17 H 4.043769 2.713738 4.664421 4.882169 5.610023 18 H 4.889368 4.224880 3.454572 4.576861 3.742780 19 H 4.834556 4.647925 2.697464 4.008348 2.471701 6 7 8 9 10 6 H 0.000000 7 C 3.494062 0.000000 8 C 2.194518 1.488552 0.000000 9 C 4.665578 1.341706 2.493047 0.000000 10 C 2.656537 2.492686 1.342486 2.965753 0.000000 11 O 3.835968 2.590524 2.970212 3.498018 4.015817 12 S 2.917462 3.174025 2.825081 4.253256 3.685370 13 O 3.205169 4.443622 3.927987 5.612769 4.745675 14 H 2.491776 3.954759 3.472412 5.270739 4.557855 15 H 4.304458 3.472216 3.977430 4.537586 5.310118 16 H 3.736271 2.779796 2.138769 2.732576 1.079877 17 H 2.464633 3.491387 2.136730 4.044294 1.079527 18 H 4.950016 2.139781 2.783310 1.080241 2.734897 19 H 5.611616 2.134806 3.491427 1.080801 4.046407 11 12 13 14 15 11 O 0.000000 12 S 1.432225 0.000000 13 O 2.587188 1.421982 0.000000 14 H 3.841236 3.418289 3.328622 0.000000 15 H 3.294254 3.835601 4.206124 2.469998 0.000000 16 H 4.536654 4.422798 5.605150 5.538678 6.002528 17 H 4.705752 4.069438 4.890060 4.746894 5.940373 18 H 4.268454 4.821529 6.194807 5.964528 5.521257 19 H 3.884479 4.898699 6.246655 5.891625 4.710429 16 17 18 19 16 H 0.000000 17 H 1.799727 0.000000 18 H 2.128811 3.758662 0.000000 19 H 3.760220 5.125079 1.802054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142447 0.9117506 0.8442521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2750784858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000187 -0.000027 0.000108 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.748225854011E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083552 0.000055460 0.000570714 2 6 -0.003158600 -0.000037592 0.004329139 3 6 -0.004511141 -0.001534241 0.004760839 4 6 -0.000396015 -0.000359422 0.000556977 5 1 -0.000630005 -0.000183603 0.000642092 6 1 -0.000360760 0.000009031 0.000431123 7 6 -0.001429474 -0.000592744 0.001789224 8 6 -0.001068837 -0.000532435 0.001536801 9 6 0.000014334 0.000694333 -0.000816931 10 6 0.000256311 -0.000268997 -0.000759738 11 8 0.004166298 0.001572383 -0.006740494 12 16 0.005403225 -0.000577455 -0.005516840 13 8 0.001105850 0.001601978 0.000012316 14 1 0.000123656 -0.000028610 -0.000103382 15 1 0.000113439 0.000026562 -0.000063757 16 1 0.000150381 -0.000007036 -0.000228625 17 1 0.000006166 -0.000016236 -0.000064797 18 1 0.000201152 0.000104648 -0.000303345 19 1 -0.000069532 0.000073976 -0.000031319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740494 RMS 0.001949924 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006321755 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81888 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522065 -0.358115 1.758482 2 6 0 0.077152 0.826607 1.262048 3 6 0 -0.851893 -1.600533 0.196405 4 6 0 0.053713 -1.610378 1.206027 5 1 0 -1.091579 -2.502646 -0.367910 6 1 0 0.492575 1.774620 1.608931 7 6 0 -1.633079 -0.386676 -0.130481 8 6 0 -1.119758 0.905532 0.401084 9 6 0 -2.782673 -0.498006 -0.813701 10 6 0 -1.723033 2.084600 0.180719 11 8 0 0.685870 -0.795232 -1.265559 12 16 0 1.388283 0.366305 -0.817558 13 8 0 2.722702 0.511997 -0.351161 14 1 0 1.306180 -0.398570 2.517008 15 1 0 0.522894 -2.529677 1.548742 16 1 0 -2.618954 2.196612 -0.411751 17 1 0 -1.368032 3.019846 0.586554 18 1 0 -3.427740 0.337141 -1.044410 19 1 0 -3.158262 -1.438482 -1.191226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359397 0.000000 3 C 2.423107 2.808866 0.000000 4 C 1.446624 2.437741 1.356303 0.000000 5 H 3.424091 3.886723 1.090737 2.141288 0.000000 6 H 2.138176 1.091620 3.898011 3.437025 4.971162 7 C 2.865946 2.517157 1.480052 2.475675 2.197026 8 C 2.476877 1.476510 2.528638 2.890463 3.493970 9 C 4.190106 3.773848 2.442088 3.655375 2.660284 10 C 3.673780 2.447955 3.786732 4.226222 4.662891 11 O 3.059858 3.064261 2.269486 2.678213 2.623044 12 S 2.812668 2.501141 3.148803 3.127819 3.818740 13 O 3.170251 3.114540 4.188120 3.748708 4.861799 14 H 1.091711 2.141610 3.389276 2.180785 4.301062 15 H 2.181668 3.397870 2.140599 1.087518 2.506154 16 H 4.593750 3.456515 4.232100 4.924787 4.941439 17 H 4.044318 2.712038 4.665460 4.883040 5.611180 18 H 4.892908 4.224167 3.453866 4.580155 3.738942 19 H 4.838676 4.649418 2.696501 4.011628 2.466065 6 7 8 9 10 6 H 0.000000 7 C 3.495020 0.000000 8 C 2.194044 1.488578 0.000000 9 C 4.664893 1.341920 2.492169 0.000000 10 C 2.654204 2.492417 1.342648 2.963370 0.000000 11 O 3.860596 2.613972 2.988410 3.510458 4.023428 12 S 2.945080 3.188681 2.840093 4.259568 3.691799 13 O 3.226398 4.452993 3.935129 5.616334 4.745581 14 H 2.491849 3.955829 3.473182 5.274678 4.560758 15 H 4.304825 3.472818 3.976945 4.542643 5.311048 16 H 3.734012 2.779287 2.138965 2.729346 1.079926 17 H 2.461240 3.491244 2.136904 4.041930 1.079542 18 H 4.947266 2.140090 2.781960 1.080189 2.731407 19 H 5.611909 2.134868 3.490753 1.080782 4.044036 11 12 13 14 15 11 O 0.000000 12 S 1.429425 0.000000 13 O 2.587210 1.421065 0.000000 14 H 3.853562 3.422149 3.325968 0.000000 15 H 3.309857 3.838618 4.207205 2.468338 0.000000 16 H 4.538941 4.424099 5.601329 5.542496 6.004377 17 H 4.712076 4.075547 4.889041 4.750119 5.941264 18 H 4.272349 4.821451 6.191858 5.969503 5.527259 19 H 3.898288 4.905910 6.252665 5.896072 4.716889 16 17 18 19 16 H 0.000000 17 H 1.799758 0.000000 18 H 2.124153 3.754909 0.000000 19 H 3.756640 5.122706 1.801946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062802 0.9059366 0.8414169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8144017977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391278845768E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053943 -0.000011531 0.000564081 2 6 -0.002957701 -0.000133052 0.004012133 3 6 -0.004132723 -0.001328335 0.004459300 4 6 -0.000398886 -0.000321719 0.000597914 5 1 -0.000594788 -0.000156185 0.000629410 6 1 -0.000353483 -0.000003233 0.000419985 7 6 -0.001509737 -0.000559706 0.001843259 8 6 -0.001154388 -0.000521920 0.001627696 9 6 0.000027175 0.000676719 -0.000825998 10 6 0.000265174 -0.000272672 -0.000770039 11 8 0.003874458 0.001430282 -0.006444454 12 16 0.005291535 -0.000561230 -0.005377052 13 8 0.001089421 0.001619910 0.000040332 14 1 0.000107998 -0.000024530 -0.000086892 15 1 0.000086579 0.000017387 -0.000047075 16 1 0.000150402 -0.000010396 -0.000223389 17 1 0.000014869 -0.000013992 -0.000078975 18 1 0.000198749 0.000098541 -0.000289772 19 1 -0.000058596 0.000075662 -0.000050464 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444454 RMS 0.001861969 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506015 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12209 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522260 -0.357922 1.760625 2 6 0 0.066416 0.825883 1.276636 3 6 0 -0.866802 -1.605139 0.212753 4 6 0 0.052073 -1.611714 1.208168 5 1 0 -1.117297 -2.510420 -0.341831 6 1 0 0.477562 1.774480 1.626895 7 6 0 -1.638558 -0.388660 -0.123444 8 6 0 -1.124125 0.903463 0.407246 9 6 0 -2.782678 -0.495614 -0.816863 10 6 0 -1.722051 2.083704 0.177860 11 8 0 0.696490 -0.791226 -1.283179 12 16 0 1.395558 0.365453 -0.825044 13 8 0 2.725764 0.516552 -0.351007 14 1 0 1.311262 -0.399768 2.513892 15 1 0 0.526775 -2.529691 1.547298 16 1 0 -2.613083 2.196302 -0.421906 17 1 0 -1.367134 3.019401 0.582747 18 1 0 -3.420190 0.342519 -1.057372 19 1 0 -3.160608 -1.435306 -1.193939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357731 0.000000 3 C 2.425067 2.812937 0.000000 4 C 1.448544 2.438601 1.354705 0.000000 5 H 3.426618 3.892497 1.090800 2.139531 0.000000 6 H 2.137059 1.091585 3.902427 3.438413 4.977934 7 C 2.867018 2.518388 1.479344 2.475335 2.195740 8 C 2.476552 1.476227 2.529255 2.889816 3.495106 9 C 4.193449 3.774444 2.441667 3.658174 2.656802 10 C 3.674726 2.447047 3.786850 4.226720 4.662809 11 O 3.079423 3.092684 2.311741 2.700978 2.670503 12 S 2.823403 2.528967 3.174670 3.138167 3.849491 13 O 3.174763 3.133216 4.210217 3.756217 4.892010 14 H 1.091644 2.140716 3.390004 2.181579 4.302082 15 H 2.182225 3.397803 2.139594 1.087673 2.504427 16 H 4.595419 3.455837 4.231223 4.925565 4.939335 17 H 4.045185 2.710732 4.666219 4.883905 5.612147 18 H 4.896390 4.223466 3.453459 4.583482 3.735583 19 H 4.842904 4.650850 2.696140 4.015290 2.461113 6 7 8 9 10 6 H 0.000000 7 C 3.495829 0.000000 8 C 2.193539 1.488575 0.000000 9 C 4.664165 1.342117 2.491316 0.000000 10 C 2.652097 2.492055 1.342796 2.960959 0.000000 11 O 3.885783 2.638085 3.007349 3.522704 4.031030 12 S 2.973228 3.204183 2.856010 4.266047 3.698337 13 O 3.247906 4.463015 3.942879 5.620003 4.745390 14 H 2.491821 3.956905 3.473827 5.278585 4.563515 15 H 4.305188 3.473336 3.976398 4.547440 5.311873 16 H 3.731971 2.778634 2.139141 2.726016 1.079970 17 H 2.458247 3.491025 2.137065 4.039555 1.079551 18 H 4.944520 2.140341 2.780590 1.080154 2.727856 19 H 5.612140 2.134963 3.490115 1.080759 4.041622 11 12 13 14 15 11 O 0.000000 12 S 1.427057 0.000000 13 O 2.587891 1.420208 0.000000 14 H 3.866385 3.426538 3.323869 0.000000 15 H 3.326058 3.842480 4.209360 2.467042 0.000000 16 H 4.540968 4.425351 5.597310 5.546077 6.005954 17 H 4.718167 4.081395 4.887532 4.753298 5.942195 18 H 4.275912 4.821404 6.188860 5.974241 5.532850 19 H 3.911522 4.912989 6.258567 5.900675 4.723225 16 17 18 19 16 H 0.000000 17 H 1.799780 0.000000 18 H 2.119376 3.751097 0.000000 19 H 3.752919 5.120311 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983422 0.9000435 0.8385287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3521820137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000050 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) = -0.146760058539E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014256 -0.000060446 0.000546274 2 6 -0.002725682 -0.000202356 0.003664710 3 6 -0.003757848 -0.001143805 0.004130608 4 6 -0.000417824 -0.000290281 0.000624246 5 1 -0.000549339 -0.000128976 0.000601222 6 1 -0.000335988 -0.000013392 0.000397399 7 6 -0.001539998 -0.000518799 0.001840426 8 6 -0.001196426 -0.000494944 0.001656914 9 6 0.000044099 0.000633267 -0.000803098 10 6 0.000270442 -0.000269561 -0.000747573 11 8 0.003588604 0.001302581 -0.006076619 12 16 0.005091829 -0.000536081 -0.005152260 13 8 0.001043807 0.001596161 0.000057386 14 1 0.000092785 -0.000021245 -0.000073748 15 1 0.000062757 0.000010400 -0.000032775 16 1 0.000146087 -0.000013077 -0.000210808 17 1 0.000023087 -0.000012213 -0.000088308 18 1 0.000191463 0.000089082 -0.000269571 19 1 -0.000046111 0.000073685 -0.000064424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076619 RMS 0.001755290 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005156531 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42530 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522295 -0.357976 1.762838 2 6 0 0.055865 0.824923 1.290800 3 6 0 -0.881308 -1.609347 0.228859 4 6 0 0.050274 -1.612993 1.210620 5 1 0 -1.142769 -2.517791 -0.315527 6 1 0 0.462461 1.773995 1.644953 7 6 0 -1.644455 -0.390618 -0.115991 8 6 0 -1.128873 0.901359 0.413872 9 6 0 -2.782627 -0.493268 -0.820113 10 6 0 -1.720997 2.082784 0.174942 11 8 0 0.707004 -0.787343 -1.300900 12 16 0 1.403013 0.364607 -0.832671 13 8 0 2.728882 0.521309 -0.350801 14 1 0 1.315924 -0.400906 2.511072 15 1 0 0.529780 -2.529884 1.546347 16 1 0 -2.607089 2.195897 -0.432072 17 1 0 -1.365816 3.019019 0.578361 18 1 0 -3.412539 0.347766 -1.070239 19 1 0 -3.162545 -1.432061 -1.197361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.426752 2.816325 0.000000 4 C 1.450109 2.439240 1.353409 0.000000 5 H 3.428825 3.897531 1.090866 2.138022 0.000000 6 H 2.136066 1.091550 3.906154 3.439510 4.983941 7 C 2.868078 2.519462 1.478721 2.475117 2.194623 8 C 2.476286 1.475958 2.529657 2.889145 3.496113 9 C 4.196720 3.775000 2.441514 3.661010 2.653759 10 C 3.675743 2.446343 3.786795 4.227150 4.662639 11 O 3.099188 3.120944 2.353420 2.724101 2.717917 12 S 2.834511 2.556526 3.200228 3.148943 3.880291 13 O 3.179565 3.151515 4.231923 3.764069 4.922098 14 H 1.091578 2.139969 3.390672 2.182246 4.303026 15 H 2.182684 3.397739 2.138769 1.087809 2.502826 16 H 4.597059 3.455313 4.230252 4.926222 4.937274 17 H 4.046239 2.709761 4.666762 4.884731 5.612936 18 H 4.899726 4.222797 3.453270 4.586716 3.732675 19 H 4.847111 4.652213 2.696214 4.019119 2.456814 6 7 8 9 10 6 H 0.000000 7 C 3.496507 0.000000 8 C 2.193034 1.488551 0.000000 9 C 4.663435 1.342297 2.490503 0.000000 10 C 2.650240 2.491629 1.342931 2.958587 0.000000 11 O 3.911304 2.662848 3.026979 3.534850 4.038679 12 S 3.001605 3.220412 2.872702 4.272668 3.704976 13 O 3.269391 4.473569 3.951131 5.623731 4.745106 14 H 2.491737 3.957955 3.474360 5.282372 4.566082 15 H 4.305535 3.473777 3.975810 4.551921 5.312575 16 H 3.730170 2.777883 2.139293 2.722682 1.080009 17 H 2.455667 3.490757 2.137214 4.037232 1.079554 18 H 4.941864 2.140542 2.779241 1.080134 2.724349 19 H 5.612326 2.135079 3.489519 1.080734 4.039234 11 12 13 14 15 11 O 0.000000 12 S 1.425011 0.000000 13 O 2.589063 1.419395 0.000000 14 H 3.879594 3.431357 3.322235 0.000000 15 H 3.342854 3.847121 4.212481 2.466023 0.000000 16 H 4.542884 4.426626 5.593160 5.549371 6.007254 17 H 4.724044 4.086970 4.885534 4.756363 5.943114 18 H 4.279289 4.821437 6.185851 5.978684 5.537984 19 H 3.924256 4.919891 6.264282 5.905289 4.729314 16 17 18 19 16 H 0.000000 17 H 1.799795 0.000000 18 H 2.114615 3.747339 0.000000 19 H 3.749170 5.117962 1.801788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904476 0.8940963 0.8355885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8897036855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000205 -0.000031 0.000113 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247323918495E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032849 -0.000094189 0.000522743 2 6 -0.002483394 -0.000247702 0.003312324 3 6 -0.003406192 -0.000984705 0.003799014 4 6 -0.000449862 -0.000264447 0.000641332 5 1 -0.000500149 -0.000104171 0.000564012 6 1 -0.000312175 -0.000021111 0.000368010 7 6 -0.001530078 -0.000474428 0.001793669 8 6 -0.001201379 -0.000457520 0.001635388 9 6 0.000060151 0.000571859 -0.000754735 10 6 0.000270846 -0.000261379 -0.000698435 11 8 0.003327428 0.001187925 -0.005683439 12 16 0.004839547 -0.000498322 -0.004878543 13 8 0.000982309 0.001541183 0.000066291 14 1 0.000078265 -0.000018694 -0.000063135 15 1 0.000041775 0.000005157 -0.000020259 16 1 0.000138695 -0.000014786 -0.000193416 17 1 0.000029994 -0.000011152 -0.000092415 18 1 0.000181034 0.000077645 -0.000246063 19 1 -0.000033967 0.000068835 -0.000072343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683439 RMS 0.001640562 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106807 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72852 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522118 -0.358230 1.765120 2 6 0 0.045526 0.823767 1.304527 3 6 0 -0.895496 -1.613227 0.244758 4 6 0 0.048222 -1.614238 1.213386 5 1 0 -1.167869 -2.524735 -0.289184 6 1 0 0.447470 1.773203 1.662882 7 6 0 -1.650697 -0.392540 -0.108210 8 6 0 -1.133935 0.899247 0.420852 9 6 0 -2.782526 -0.491030 -0.823375 10 6 0 -1.719879 2.081850 0.172048 11 8 0 0.717522 -0.783544 -1.318742 12 16 0 1.410624 0.363781 -0.840422 13 8 0 2.732035 0.526224 -0.350556 14 1 0 1.320166 -0.402009 2.508495 15 1 0 0.531929 -2.530235 1.545898 16 1 0 -2.601051 2.195422 -0.442066 17 1 0 -1.364091 3.018674 0.573558 18 1 0 -3.404860 0.352779 -1.082900 19 1 0 -3.164068 -1.428860 -1.201305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.428199 2.819144 0.000000 4 C 1.451394 2.439709 1.352348 0.000000 5 H 3.430739 3.901885 1.090929 2.136726 0.000000 6 H 2.135188 1.091515 3.909289 3.440378 4.989203 7 C 2.869089 2.520397 1.478172 2.474972 2.193657 8 C 2.476049 1.475706 2.529900 2.888462 3.496992 9 C 4.199836 3.775518 2.441540 3.663758 2.651119 10 C 3.676741 2.445800 3.786620 4.227485 4.662411 11 O 3.119180 3.149058 2.394731 2.747670 2.765218 12 S 2.845978 2.583773 3.225580 3.160194 3.911012 13 O 3.184663 3.169410 4.253308 3.772313 4.951905 14 H 1.091514 2.139339 3.391270 2.182807 4.303869 15 H 2.183063 3.397672 2.138086 1.087928 2.501373 16 H 4.598586 3.454909 4.229238 4.926731 4.935308 17 H 4.047355 2.709051 4.667140 4.885476 5.613573 18 H 4.902848 4.222180 3.453226 4.589757 3.730175 19 H 4.851175 4.653495 2.696573 4.022922 2.453104 6 7 8 9 10 6 H 0.000000 7 C 3.497072 0.000000 8 C 2.192550 1.488511 0.000000 9 C 4.662735 1.342460 2.489744 0.000000 10 C 2.648632 2.491172 1.343050 2.956315 0.000000 11 O 3.937000 2.688259 3.047273 3.547011 4.046463 12 S 3.029961 3.237258 2.890037 4.279427 3.711725 13 O 3.290612 4.484551 3.959790 5.627499 4.744747 14 H 2.491627 3.958947 3.474785 5.285959 4.568415 15 H 4.305856 3.474143 3.975196 4.556032 5.313138 16 H 3.728612 2.777082 2.139422 2.719441 1.080045 17 H 2.453483 3.490463 2.137349 4.035022 1.079553 18 H 4.939369 2.140704 2.777949 1.080124 2.720982 19 H 5.612484 2.135206 3.488971 1.080708 4.036937 11 12 13 14 15 11 O 0.000000 12 S 1.423213 0.000000 13 O 2.590587 1.418620 0.000000 14 H 3.893134 3.436547 3.321018 0.000000 15 H 3.360288 3.852526 4.216509 2.465209 0.000000 16 H 4.544857 4.427994 5.588953 5.552333 6.008278 17 H 4.729775 4.092290 4.883087 4.759232 5.943966 18 H 4.282627 4.821598 6.182871 5.982784 5.542623 19 H 3.936618 4.926622 6.269781 5.909771 4.735034 16 17 18 19 16 H 0.000000 17 H 1.799806 0.000000 18 H 2.110003 3.743740 0.000000 19 H 3.745511 5.115722 1.801732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826047 0.8881101 0.8325919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4274450208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340583323157E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-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 -0.000084405 -0.000116429 0.000497964 2 6 -0.002242977 -0.000273352 0.002968574 3 6 -0.003084238 -0.000849529 0.003476771 4 6 -0.000490805 -0.000243238 0.000653652 5 1 -0.000451113 -0.000082572 0.000522368 6 1 -0.000284899 -0.000026458 0.000335067 7 6 -0.001489480 -0.000429472 0.001714609 8 6 -0.001176686 -0.000414714 0.001574739 9 6 0.000071408 0.000500005 -0.000687478 10 6 0.000265037 -0.000249660 -0.000629323 11 8 0.003097732 0.001084286 -0.005291877 12 16 0.004559357 -0.000448254 -0.004581028 13 8 0.000913923 0.001463906 0.000069734 14 1 0.000064453 -0.000016749 -0.000054134 15 1 0.000023173 0.000001178 -0.000008861 16 1 0.000129162 -0.000015491 -0.000173232 17 1 0.000035089 -0.000010795 -0.000091670 18 1 0.000168709 0.000065325 -0.000221403 19 1 -0.000023442 0.000062014 -0.000074471 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291877 RMS 0.001524299 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 = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005224596 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03174 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521677 -0.358647 1.767480 2 6 0 0.035425 0.822451 1.317800 3 6 0 -0.909435 -1.616837 0.260475 4 6 0 0.045829 -1.615469 1.216482 5 1 0 -1.192525 -2.531250 -0.262938 6 1 0 0.432753 1.772142 1.680493 7 6 0 -1.657217 -0.394419 -0.100186 8 6 0 -1.139240 0.897151 0.428079 9 6 0 -2.782389 -0.488952 -0.826572 10 6 0 -1.718719 2.080910 0.169264 11 8 0 0.728153 -0.779804 -1.336741 12 16 0 1.418376 0.362997 -0.848286 13 8 0 2.735213 0.531253 -0.350282 14 1 0 1.323964 -0.403100 2.506145 15 1 0 0.533206 -2.530730 1.545994 16 1 0 -2.595046 2.194909 -0.451721 17 1 0 -1.361998 3.018337 0.568521 18 1 0 -3.397223 0.357478 -1.095270 19 1 0 -3.165215 -1.425802 -1.205558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.429441 2.821493 0.000000 4 C 1.452457 2.440046 1.351473 0.000000 5 H 3.432389 3.905625 1.090987 2.135617 0.000000 6 H 2.134417 1.091480 3.911917 3.441064 4.993760 7 C 2.870023 2.521208 1.477687 2.474862 2.192824 8 C 2.475817 1.475473 2.530027 2.887772 3.497754 9 C 4.202730 3.776001 2.441670 3.666324 2.648836 10 C 3.677650 2.445378 3.786369 4.227707 4.662156 11 O 3.139458 3.177056 2.435861 2.771795 2.812405 12 S 2.857808 2.610666 3.250814 3.171983 3.941586 13 O 3.190076 3.186872 4.274433 3.780999 4.981334 14 H 1.091451 2.138801 3.391793 2.183277 4.304598 15 H 2.183376 3.397599 2.137515 1.088033 2.500077 16 H 4.599941 3.454594 4.228228 4.927078 4.933486 17 H 4.048427 2.708529 4.667391 4.886101 5.614086 18 H 4.905706 4.221632 3.453267 4.592529 3.728032 19 H 4.854992 4.654683 2.697090 4.026544 2.449909 6 7 8 9 10 6 H 0.000000 7 C 3.497538 0.000000 8 C 2.192102 1.488461 0.000000 9 C 4.662087 1.342605 2.489050 0.000000 10 C 2.647260 2.490710 1.343155 2.954195 0.000000 11 O 3.962750 2.714328 3.068212 3.559322 4.054493 12 S 3.058081 3.254628 2.907890 4.286340 3.718601 13 O 3.311371 4.495871 3.968768 5.631306 4.744353 14 H 2.491512 3.959857 3.475109 5.289282 4.570474 15 H 4.306145 3.474433 3.974566 4.559726 5.313546 16 H 3.727282 2.776277 2.139531 2.716379 1.080077 17 H 2.451656 3.490161 2.137469 4.032973 1.079549 18 H 4.937089 2.140833 2.776747 1.080122 2.717837 19 H 5.612621 2.135336 3.488475 1.080683 4.034788 11 12 13 14 15 11 O 0.000000 12 S 1.421616 0.000000 13 O 2.592348 1.417879 0.000000 14 H 3.907003 3.442096 3.320213 0.000000 15 H 3.378447 3.858724 4.221426 2.464548 0.000000 16 H 4.547068 4.429528 5.584774 5.554930 6.009033 17 H 4.735465 4.097395 4.880259 4.761828 5.944695 18 H 4.286076 4.821932 6.179966 5.986508 5.546737 19 H 3.948777 4.933229 6.275079 5.913999 4.740277 16 17 18 19 16 H 0.000000 17 H 1.799815 0.000000 18 H 2.105658 3.740389 0.000000 19 H 3.742046 5.113640 1.801688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748172 0.8820923 0.8295304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9653428408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426612378561E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137538 -0.000130630 0.000475239 2 6 -0.002011226 -0.000283840 0.002640510 3 6 -0.002792202 -0.000734808 0.003169614 4 6 -0.000536385 -0.000225821 0.000664436 5 1 -0.000404328 -0.000064259 0.000479240 6 1 -0.000256112 -0.000029680 0.000300715 7 6 -0.001426579 -0.000385760 0.001613280 8 6 -0.001129628 -0.000370447 0.001485990 9 6 0.000075370 0.000424230 -0.000607522 10 6 0.000252008 -0.000235684 -0.000546884 11 8 0.002899679 0.000990035 -0.004916238 12 16 0.004268326 -0.000388659 -0.004276898 13 8 0.000844269 0.001371820 0.000069909 14 1 0.000051366 -0.000015300 -0.000046009 15 1 0.000006579 -0.000001941 0.000001895 16 1 0.000118146 -0.000015341 -0.000151766 17 1 0.000038151 -0.000010971 -0.000086927 18 1 0.000155330 0.000052979 -0.000196837 19 1 -0.000015225 0.000054075 -0.000071748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916238 RMS 0.001410499 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418981 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33496 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520921 -0.359204 1.769936 2 6 0 0.025589 0.821008 1.330591 3 6 0 -0.923176 -1.620219 0.276019 4 6 0 0.043015 -1.616703 1.219938 5 1 0 -1.216695 -2.537348 -0.236898 6 1 0 0.418457 1.770851 1.697610 7 6 0 -1.663952 -0.396247 -0.092000 8 6 0 -1.144723 0.895089 0.435449 9 6 0 -2.782248 -0.487073 -0.829627 10 6 0 -1.717550 2.079967 0.166672 11 8 0 0.738999 -0.776107 -1.354938 12 16 0 1.426256 0.362276 -0.856257 13 8 0 2.738413 0.536355 -0.349984 14 1 0 1.327274 -0.404196 2.504037 15 1 0 0.533569 -2.531361 1.546704 16 1 0 -2.589159 2.194384 -0.460888 17 1 0 -1.359602 3.017979 0.563434 18 1 0 -3.389696 0.361802 -1.107271 19 1 0 -3.166060 -1.422969 -1.209904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353248 0.000000 3 C 2.430506 2.823449 0.000000 4 C 1.453339 2.440283 1.350747 0.000000 5 H 3.433803 3.908816 1.091038 2.134673 0.000000 6 H 2.133745 1.091444 3.914110 3.441605 4.997662 7 C 2.870862 2.521908 1.477259 2.474758 2.192111 8 C 2.475576 1.475261 2.530074 2.887082 3.498408 9 C 4.205354 3.776448 2.441848 3.668636 2.646869 10 C 3.678419 2.445039 3.786075 4.227803 4.661901 11 O 3.160096 3.204964 2.476969 2.796602 2.859497 12 S 2.870027 2.637159 3.275999 3.184383 3.971979 13 O 3.195834 3.203868 4.295337 3.790182 5.010321 14 H 1.091391 2.138338 3.392241 2.183668 4.305211 15 H 2.183634 3.397518 2.137036 1.088126 2.498939 16 H 4.601086 3.454340 4.227260 4.927261 4.931848 17 H 4.049368 2.708129 4.667543 4.886574 5.614501 18 H 4.908268 4.221162 3.453349 4.594985 3.726199 19 H 4.858485 4.655767 2.697667 4.029867 2.447163 6 7 8 9 10 6 H 0.000000 7 C 3.497920 0.000000 8 C 2.191698 1.488406 0.000000 9 C 4.661508 1.342732 2.488429 0.000000 10 C 2.646101 2.490265 1.343245 2.952268 0.000000 11 O 3.988457 2.741073 3.089788 3.571929 4.062891 12 S 3.085770 3.272435 2.926146 4.293438 3.725636 13 O 3.331488 4.507451 3.977981 5.635171 4.743972 14 H 2.491406 3.960670 3.475337 5.292292 4.572231 15 H 4.306396 3.474645 3.973929 4.562971 5.313790 16 H 3.726157 2.775510 2.139622 2.713570 1.080104 17 H 2.450138 3.489866 2.137572 4.031121 1.079544 18 H 4.935059 2.140936 2.775659 1.080124 2.714975 19 H 5.612743 2.135462 3.488035 1.080659 4.032828 11 12 13 14 15 11 O 0.000000 12 S 1.420183 0.000000 13 O 2.594252 1.417170 0.000000 14 H 3.921234 3.448022 3.319847 0.000000 15 H 3.397447 3.865779 4.227250 2.463997 0.000000 16 H 4.549701 4.431309 5.580715 5.557144 6.009536 17 H 4.741241 4.102351 4.877142 4.764087 5.945258 18 H 4.289790 4.822489 6.177189 5.989834 5.550314 19 H 3.960928 4.939791 6.280224 5.917881 4.744964 16 17 18 19 16 H 0.000000 17 H 1.799821 0.000000 18 H 2.101672 3.737354 0.000000 19 H 3.738861 5.111755 1.801653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670871 0.8760446 0.8263929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5030141202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505672314159E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-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 -0.000189706 -0.000139627 0.000456623 2 6 -0.001791781 -0.000283158 0.002331740 3 6 -0.002527711 -0.000636868 0.002879779 4 6 -0.000582761 -0.000211547 0.000675573 5 1 -0.000360766 -0.000049002 0.000436377 6 1 -0.000227101 -0.000031075 0.000266348 7 6 -0.001348386 -0.000344408 0.001498112 8 6 -0.001066741 -0.000327513 0.001378884 9 6 0.000070997 0.000349718 -0.000520331 10 6 0.000231360 -0.000220472 -0.000457193 11 8 0.002729904 0.000904069 -0.004562844 12 16 0.003978082 -0.000323472 -0.003977623 13 8 0.000776598 0.001271099 0.000068461 14 1 0.000039069 -0.000014264 -0.000038284 15 1 -0.000008239 -0.000004492 0.000012253 16 1 0.000106093 -0.000014574 -0.000130129 17 1 0.000039191 -0.000011446 -0.000079249 18 1 0.000141429 0.000041262 -0.000173075 19 1 -0.000009532 0.000045767 -0.000065419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562844 RMS 0.001301590 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005629340 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63819 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519805 -0.359884 1.772519 2 6 0 0.016050 0.819466 1.342863 3 6 0 -0.936750 -1.623405 0.291389 4 6 0 0.039709 -1.617955 1.223794 5 1 0 -1.240342 -2.543042 -0.211161 6 1 0 0.404716 1.769369 1.714069 7 6 0 -1.670846 -0.398020 -0.083728 8 6 0 -1.150322 0.893074 0.442871 9 6 0 -2.782142 -0.485422 -0.832465 10 6 0 -1.716414 2.079023 0.164348 11 8 0 0.750157 -0.772442 -1.373372 12 16 0 1.434259 0.361640 -0.864333 13 8 0 2.741632 0.541493 -0.349662 14 1 0 1.330046 -0.405315 2.502212 15 1 0 0.532962 -2.532129 1.548117 16 1 0 -2.583483 2.193869 -0.469431 17 1 0 -1.356985 3.017576 0.558472 18 1 0 -3.382349 0.365711 -1.118827 19 1 0 -3.166697 -1.420420 -1.214138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352494 0.000000 3 C 2.431417 2.825075 0.000000 4 C 1.454075 2.440442 1.350141 0.000000 5 H 3.435008 3.911518 1.091080 2.133872 0.000000 6 H 2.133162 1.091407 3.915925 3.442028 5.000961 7 C 2.871595 2.522509 1.476881 2.474641 2.191504 8 C 2.475316 1.475069 2.530065 2.886395 3.498964 9 C 4.207678 3.776859 2.442033 3.670650 2.645178 10 C 3.679016 2.444752 3.785762 4.227770 4.661667 11 O 3.181178 3.232803 2.518179 2.822215 2.906517 12 S 2.882674 2.663200 3.301179 3.197473 4.002161 13 O 3.201976 3.220358 4.316043 3.799916 5.038814 14 H 1.091332 2.137935 3.392617 2.183991 4.305713 15 H 2.183844 3.397428 2.136633 1.088209 2.497956 16 H 4.601999 3.454123 4.226365 4.927286 4.930422 17 H 4.050121 2.707800 4.667616 4.886875 5.614838 18 H 4.910517 4.220774 3.453440 4.597095 3.724634 19 H 4.861600 4.656740 2.698236 4.032812 2.444808 6 7 8 9 10 6 H 0.000000 7 C 3.498229 0.000000 8 C 2.191342 1.488347 0.000000 9 C 4.661006 1.342842 2.487885 0.000000 10 C 2.645130 2.489852 1.343321 2.950558 0.000000 11 O 4.014028 2.768506 3.111993 3.584982 4.071782 12 S 3.112846 3.290608 2.944700 4.300763 3.732871 13 O 3.350797 4.519222 3.987358 5.639125 4.743668 14 H 2.491316 3.961375 3.475475 5.294958 4.573671 15 H 4.306607 3.474782 3.973289 4.565753 5.313872 16 H 3.725212 2.774809 2.139700 2.711062 1.080127 17 H 2.448880 3.489588 2.137658 4.029488 1.079539 18 H 4.933296 2.141018 2.774700 1.080129 2.712437 19 H 5.612855 2.135579 3.487650 1.080638 4.031085 11 12 13 14 15 11 O 0.000000 12 S 1.418893 0.000000 13 O 2.596224 1.416495 0.000000 14 H 3.935887 3.454375 3.319971 0.000000 15 H 3.417421 3.873777 4.234021 2.463529 0.000000 16 H 4.552941 4.433425 5.576876 5.558969 6.009808 17 H 4.747242 4.107239 4.873844 4.765967 5.945630 18 H 4.293925 4.823328 6.174598 5.992752 5.553353 19 H 3.973283 4.946402 6.285282 5.921351 4.749045 16 17 18 19 16 H 0.000000 17 H 1.799827 0.000000 18 H 2.098110 3.734678 0.000000 19 H 3.736016 5.110089 1.801626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594173 0.8699648 0.8231665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0399411071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578135280909E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238824 -0.000145526 0.000443016 2 6 -0.001586495 -0.000274533 0.002044146 3 6 -0.002287696 -0.000552516 0.002607719 4 6 -0.000626656 -0.000199876 0.000687719 5 1 -0.000320776 -0.000036477 0.000394748 6 1 -0.000198715 -0.000030943 0.000232889 7 6 -0.001260510 -0.000306053 0.001375976 8 6 -0.000993603 -0.000287699 0.001261590 9 6 0.000058472 0.000280230 -0.000430574 10 6 0.000203386 -0.000204771 -0.000365461 11 8 0.002583348 0.000825599 -0.004233168 12 16 0.003696367 -0.000256771 -0.003690591 13 8 0.000712581 0.001166710 0.000066518 14 1 0.000027669 -0.000013579 -0.000030707 15 1 -0.000021380 -0.000006658 0.000022257 16 1 0.000093353 -0.000013436 -0.000109114 17 1 0.000038376 -0.000012003 -0.000069718 18 1 0.000127345 0.000030640 -0.000150495 19 1 -0.000006242 0.000037663 -0.000056749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233168 RMS 0.001198969 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813394 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94140 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518289 -0.360676 1.775264 2 6 0 0.006844 0.817848 1.354575 3 6 0 -0.950174 -1.626418 0.306566 4 6 0 0.035850 -1.619239 1.228095 5 1 0 -1.263428 -2.548343 -0.185827 6 1 0 0.391656 1.767734 1.729709 7 6 0 -1.677845 -0.399735 -0.075443 8 6 0 -1.155980 0.891115 0.450258 9 6 0 -2.782119 -0.484014 -0.835020 10 6 0 -1.715365 2.078079 0.162360 11 8 0 0.761708 -0.768806 -1.392072 12 16 0 1.442378 0.361107 -0.872515 13 8 0 2.744872 0.546630 -0.349316 14 1 0 1.332225 -0.406473 2.500725 15 1 0 0.531325 -2.533038 1.550330 16 1 0 -2.578121 2.193375 -0.477228 17 1 0 -1.354248 3.017107 0.553788 18 1 0 -3.375258 0.369185 -1.129859 19 1 0 -3.167236 -1.418193 -1.218077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351841 0.000000 3 C 2.432192 2.826419 0.000000 4 C 1.454689 2.440539 1.349633 0.000000 5 H 3.436027 3.913780 1.091112 2.133198 0.000000 6 H 2.132660 1.091369 3.917411 3.442353 5.003708 7 C 2.872220 2.523022 1.476546 2.474500 2.190991 8 C 2.475035 1.474896 2.530015 2.885717 3.499432 9 C 4.209689 3.777233 2.442197 3.672346 2.643734 10 C 3.679428 2.444496 3.785447 4.227612 4.661466 11 O 3.202787 3.260577 2.559573 2.848751 2.953465 12 S 2.895798 2.688736 3.326379 3.211332 4.032100 13 O 3.208538 3.236294 4.336552 3.810250 5.066760 14 H 1.091276 2.137582 3.392925 2.184256 4.306110 15 H 2.184015 3.397328 2.136292 1.088283 2.497121 16 H 4.602678 3.453928 4.225560 4.927169 4.929221 17 H 4.050656 2.707502 4.667624 4.886999 5.615114 18 H 4.912447 4.220465 3.453517 4.598851 3.723304 19 H 4.864312 4.657597 2.698752 4.035336 2.442799 6 7 8 9 10 6 H 0.000000 7 C 3.498475 0.000000 8 C 2.191034 1.488287 0.000000 9 C 4.660584 1.342937 2.487418 0.000000 10 C 2.644320 2.489482 1.343384 2.949077 0.000000 11 O 4.039367 2.796632 3.134812 3.598628 4.081287 12 S 3.139137 3.309079 2.963461 4.308365 3.740361 13 O 3.369134 4.531120 3.996828 5.643205 4.743507 14 H 2.491247 3.961970 3.475530 5.297266 4.574795 15 H 4.306776 3.474845 3.972653 4.568074 5.313800 16 H 3.724421 2.774193 2.139765 2.708882 1.080145 17 H 2.447836 3.489334 2.137725 4.028083 1.079534 18 H 4.931805 2.141084 2.773874 1.080135 2.710239 19 H 5.612957 2.135686 3.487320 1.080619 4.029573 11 12 13 14 15 11 O 0.000000 12 S 1.417729 0.000000 13 O 2.598202 1.415855 0.000000 14 H 3.951031 3.461223 3.320649 0.000000 15 H 3.438506 3.882817 4.241792 2.463122 0.000000 16 H 4.556963 4.435974 5.573364 5.560415 6.009876 17 H 4.753606 4.112151 4.870486 4.767452 5.945803 18 H 4.298635 4.824511 6.172255 5.995263 5.555870 19 H 3.986049 4.953168 6.290334 5.924375 4.752505 16 17 18 19 16 H 0.000000 17 H 1.799831 0.000000 18 H 2.095000 3.732377 0.000000 19 H 3.733542 5.108651 1.801603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518125 0.8638498 0.8198379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5756239455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644435189588E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283253 -0.000149686 0.000434342 2 6 -0.001396311 -0.000260483 0.001778802 3 6 -0.002069172 -0.000479251 0.002353120 4 6 -0.000665422 -0.000190317 0.000700498 5 1 -0.000284390 -0.000026392 0.000354862 6 1 -0.000171540 -0.000029593 0.000200990 7 6 -0.001167373 -0.000270961 0.001252237 8 6 -0.000914785 -0.000251966 0.001140673 9 6 0.000038897 0.000218166 -0.000342078 10 6 0.000169055 -0.000189079 -0.000275891 11 8 0.002454397 0.000753963 -0.003925878 12 16 0.003428128 -0.000192165 -0.003420280 13 8 0.000652852 0.001062507 0.000064759 14 1 0.000017272 -0.000013189 -0.000023207 15 1 -0.000032872 -0.000008532 0.000031794 16 1 0.000080233 -0.000012134 -0.000089288 17 1 0.000035985 -0.000012467 -0.000059284 18 1 0.000113322 0.000021404 -0.000129318 19 1 -0.000005022 0.000030177 -0.000046854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925878 RMS 0.001103337 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005940984 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24461 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516339 -0.361575 1.778213 2 6 0 -0.001992 0.816176 1.365686 3 6 0 -0.963444 -1.629272 0.321522 4 6 0 0.031393 -1.620567 1.232885 5 1 0 -1.285908 -2.553263 -0.161005 6 1 0 0.379396 1.765984 1.744380 7 6 0 -1.684903 -0.401388 -0.067207 8 6 0 -1.161645 0.889219 0.457538 9 6 0 -2.782229 -0.482853 -0.837228 10 6 0 -1.714460 2.077133 0.160766 11 8 0 0.773716 -0.765195 -1.411054 12 16 0 1.450614 0.360692 -0.880807 13 8 0 2.748134 0.551736 -0.348940 14 1 0 1.333758 -0.407686 2.499644 15 1 0 0.528601 -2.534095 1.553437 16 1 0 -2.573178 2.192903 -0.484172 17 1 0 -1.351498 3.016560 0.549509 18 1 0 -3.368501 0.372221 -1.140280 19 1 0 -3.167792 -1.416303 -1.221568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.432850 2.827522 0.000000 4 C 1.455203 2.440588 1.349206 0.000000 5 H 3.436881 3.915653 1.091135 2.132635 0.000000 6 H 2.132230 1.091330 3.918610 3.442596 5.005958 7 C 2.872738 2.523456 1.476249 2.474330 2.190561 8 C 2.474732 1.474741 2.529937 2.885053 3.499817 9 C 4.211388 3.777568 2.442326 3.673722 2.642508 10 C 3.679659 2.444257 3.785142 4.227343 4.661304 11 O 3.224992 3.288273 2.601187 2.876303 3.000310 12 S 2.909454 2.713717 3.351600 3.226030 4.061748 13 O 3.215560 3.251625 4.356849 3.821225 5.094098 14 H 1.091221 2.137271 3.393173 2.184471 4.306414 15 H 2.184151 3.397218 2.136005 1.088348 2.496422 16 H 4.603136 3.453744 4.224856 4.926929 4.928244 17 H 4.050966 2.707212 4.667581 4.886956 5.615341 18 H 4.914065 4.220230 3.453569 4.600260 3.722180 19 H 4.866617 4.658340 2.699192 4.037431 2.441098 6 7 8 9 10 6 H 0.000000 7 C 3.498668 0.000000 8 C 2.190773 1.488228 0.000000 9 C 4.660240 1.343017 2.487025 0.000000 10 C 2.643649 2.489158 1.343435 2.947821 0.000000 11 O 4.064372 2.825436 3.158219 3.612996 4.091511 12 S 3.164484 3.327788 2.982349 4.316298 3.748164 13 O 3.386341 4.543087 4.006330 5.647453 4.743562 14 H 2.491199 3.962458 3.475514 5.299218 4.575621 15 H 4.306901 3.474841 3.972028 4.569953 5.313593 16 H 3.723761 2.773669 2.139821 2.707032 1.080159 17 H 2.446967 3.489106 2.137775 4.026899 1.079530 18 H 4.930575 2.141135 2.773179 1.080142 2.708375 19 H 5.613051 2.135782 3.487041 1.080604 4.028289 11 12 13 14 15 11 O 0.000000 12 S 1.416677 0.000000 13 O 2.600139 1.415253 0.000000 14 H 3.966739 3.468646 3.321955 0.000000 15 H 3.460822 3.892998 4.250614 2.462763 0.000000 16 H 4.561925 4.439056 5.570286 5.561508 6.009775 17 H 4.760463 4.117192 4.867191 4.768551 5.945789 18 H 4.304067 4.826108 6.170224 5.997378 5.557894 19 H 3.999417 4.960192 6.295462 5.926946 4.755359 16 17 18 19 16 H 0.000000 17 H 1.799836 0.000000 18 H 2.092343 3.730444 0.000000 19 H 3.731446 5.107436 1.801585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442801 0.8576967 0.8163941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1096978961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705034198643E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321817 -0.000152863 0.000429797 2 6 -0.001221732 -0.000242965 0.001536396 3 6 -0.001869608 -0.000415232 0.002115460 4 6 -0.000696992 -0.000182338 0.000712771 5 1 -0.000251489 -0.000018424 0.000317013 6 1 -0.000146020 -0.000027339 0.000171136 7 6 -0.001072366 -0.000239181 0.001130889 8 6 -0.000833944 -0.000220666 0.001021144 9 6 0.000013944 0.000164750 -0.000257866 10 6 0.000129898 -0.000173683 -0.000191652 11 8 0.002337617 0.000688493 -0.003638227 12 16 0.003176282 -0.000132454 -0.003169121 13 8 0.000597427 0.000961350 0.000063492 14 1 0.000007974 -0.000013034 -0.000015830 15 1 -0.000042702 -0.000010133 0.000040663 16 1 0.000067054 -0.000010816 -0.000071039 17 1 0.000032352 -0.000012723 -0.000048701 18 1 0.000099550 0.000013692 -0.000109690 19 1 -0.000005428 0.000023565 -0.000036635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638227 RMS 0.001014900 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54782 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513931 -0.362580 1.781404 2 6 0 -0.010426 0.814466 1.376155 3 6 0 -0.976546 -1.631976 0.336216 4 6 0 0.026304 -1.621952 1.238203 5 1 0 -1.307731 -2.557809 -0.136811 6 1 0 0.368038 1.764157 1.757950 7 6 0 -1.691972 -0.402977 -0.059080 8 6 0 -1.167272 0.887390 0.464649 9 6 0 -2.782525 -0.481931 -0.839039 10 6 0 -1.713763 2.076182 0.159610 11 8 0 0.786224 -0.761614 -1.430311 12 16 0 1.458964 0.360403 -0.889215 13 8 0 2.751418 0.556786 -0.348531 14 1 0 1.334600 -0.408969 2.499037 15 1 0 0.524751 -2.535306 1.557521 16 1 0 -2.568763 2.192449 -0.490176 17 1 0 -1.348849 3.015929 0.545736 18 1 0 -3.362157 0.374832 -1.150009 19 1 0 -3.168476 -1.414746 -1.224493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.433405 2.828417 0.000000 4 C 1.455633 2.440597 1.348847 0.000000 5 H 3.437591 3.917181 1.091148 2.132168 0.000000 6 H 2.131864 1.091291 3.919561 3.442769 5.007766 7 C 2.873155 2.523819 1.475985 2.474129 2.190202 8 C 2.474412 1.474603 2.529838 2.884408 3.500126 9 C 4.212788 3.777864 2.442414 3.674792 2.641479 10 C 3.679727 2.444026 3.784853 4.226983 4.661180 11 O 3.247843 3.315860 2.643011 2.904931 3.046983 12 S 2.923696 2.738098 3.376829 3.241629 4.091049 13 O 3.223074 3.266300 4.376902 3.832867 5.120763 14 H 1.091168 2.136996 3.393367 2.184644 4.306637 15 H 2.184258 3.397099 2.135763 1.088407 2.495847 16 H 4.603395 3.453566 4.224252 4.926593 4.927476 17 H 4.051067 2.706919 4.667497 4.886767 5.615525 18 H 4.915386 4.220057 3.453590 4.601344 3.721240 19 H 4.868530 4.658973 2.699547 4.039111 2.439676 6 7 8 9 10 6 H 0.000000 7 C 3.498816 0.000000 8 C 2.190554 1.488170 0.000000 9 C 4.659969 1.343084 2.486701 0.000000 10 C 2.643094 2.488881 1.343475 2.946776 0.000000 11 O 4.088937 2.854882 3.182175 3.628194 4.102544 12 S 3.188750 3.346681 3.001297 4.324613 3.756345 13 O 3.402279 4.555068 4.015805 5.651907 4.743902 14 H 2.491170 3.962845 3.475435 5.300829 4.576178 15 H 4.306985 3.474778 3.971418 4.571424 5.313277 16 H 3.723211 2.773237 2.139870 2.705495 1.080169 17 H 2.446241 3.488904 2.137807 4.025922 1.079528 18 H 4.929585 2.141175 2.772608 1.080148 2.706824 19 H 5.613138 2.135866 3.486810 1.080591 4.027220 11 12 13 14 15 11 O 0.000000 12 S 1.415728 0.000000 13 O 2.602002 1.414688 0.000000 14 H 3.983070 3.476730 3.323958 0.000000 15 H 3.484464 3.904408 4.260529 2.462442 0.000000 16 H 4.567962 4.442770 5.567744 5.562285 6.009539 17 H 4.767927 4.122465 4.864081 4.769298 5.945611 18 H 4.310353 4.828191 6.168571 5.999117 5.559467 19 H 4.013551 4.967571 6.300745 5.929077 4.757644 16 17 18 19 16 H 0.000000 17 H 1.799839 0.000000 18 H 2.090116 3.728854 0.000000 19 H 3.729709 5.106430 1.801569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368303 0.8515051 0.8128238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6420140698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760398740550E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353764 -0.000155286 0.000428129 2 6 -0.001063049 -0.000223533 0.001317402 3 6 -0.001686955 -0.000359091 0.001894300 4 6 -0.000719903 -0.000175388 0.000722944 5 1 -0.000221893 -0.000012322 0.000281382 6 1 -0.000122502 -0.000024506 0.000143692 7 6 -0.000978085 -0.000210606 0.001014764 8 6 -0.000753950 -0.000193697 0.000906655 9 6 -0.000014422 0.000120283 -0.000180232 10 6 0.000087842 -0.000158733 -0.000114945 11 8 0.002228213 0.000628444 -0.003367016 12 16 0.002942266 -0.000079494 -0.002938100 13 8 0.000546001 0.000865221 0.000062743 14 1 -0.000000165 -0.000013046 -0.000008699 15 1 -0.000050850 -0.000011432 0.000048605 16 1 0.000054160 -0.000009564 -0.000054610 17 1 0.000027842 -0.000012717 -0.000038526 18 1 0.000086201 0.000007524 -0.000091727 19 1 -0.000006985 0.000017943 -0.000026761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367016 RMS 0.000933523 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005962677 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85101 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511049 -0.363688 1.784877 2 6 0 -0.018427 0.812735 1.385953 3 6 0 -0.989456 -1.634539 0.350601 4 6 0 0.020570 -1.623400 1.244074 5 1 0 -1.328842 -2.561993 -0.113362 6 1 0 0.357665 1.762289 1.770314 7 6 0 -1.699013 -0.404500 -0.051112 8 6 0 -1.172823 0.885632 0.471541 9 6 0 -2.783053 -0.481232 -0.840412 10 6 0 -1.713331 2.075224 0.158925 11 8 0 0.799252 -0.758067 -1.449813 12 16 0 1.467433 0.360246 -0.897749 13 8 0 2.754720 0.561755 -0.348081 14 1 0 1.334717 -0.410336 2.498970 15 1 0 0.519755 -2.536676 1.562641 16 1 0 -2.564972 2.192002 -0.495176 17 1 0 -1.346409 3.015215 0.542544 18 1 0 -3.356301 0.377044 -1.158969 19 1 0 -3.169387 -1.413504 -1.226763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.433870 2.829134 0.000000 4 C 1.455992 2.440575 1.348544 0.000000 5 H 3.438176 3.918409 1.091154 2.131784 0.000000 6 H 2.131553 1.091252 3.920301 3.442884 5.009188 7 C 2.873482 2.524121 1.475751 2.473902 2.189904 8 C 2.474080 1.474480 2.529725 2.883788 3.500367 9 C 4.213913 3.778122 2.442461 3.675586 2.640624 10 C 3.679657 2.443803 3.784584 4.226557 4.661090 11 O 3.271363 3.343291 2.684990 2.934651 3.093386 12 S 2.938576 2.761851 3.402036 3.258170 4.119939 13 O 3.231101 3.280276 4.396672 3.845184 5.146686 14 H 1.091116 2.136752 3.393514 2.184781 4.306792 15 H 2.184340 3.396972 2.135559 1.088459 2.495384 16 H 4.603488 3.453392 4.223743 4.926186 4.926893 17 H 4.050991 2.706620 4.667383 4.886464 5.615672 18 H 4.916433 4.219936 3.453581 4.602136 3.720460 19 H 4.870082 4.659504 2.699821 4.040411 2.438502 6 7 8 9 10 6 H 0.000000 7 C 3.498928 0.000000 8 C 2.190373 1.488114 0.000000 9 C 4.659762 1.343139 2.486439 0.000000 10 C 2.642636 2.488645 1.343506 2.945920 0.000000 11 O 4.112957 2.884910 3.206622 3.644299 4.114444 12 S 3.211832 3.365711 3.020254 4.333359 3.764966 13 O 3.416834 4.567010 4.025204 5.656602 4.744589 14 H 2.491158 3.963139 3.475306 5.302124 4.576507 15 H 4.307030 3.474667 3.970832 4.572532 5.312882 16 H 3.722755 2.772886 2.139912 2.704243 1.080175 17 H 2.445631 3.488725 2.137826 4.025127 1.079526 18 H 4.928808 2.141205 2.772148 1.080153 2.705552 19 H 5.613219 2.135941 3.486622 1.080580 4.026346 11 12 13 14 15 11 O 0.000000 12 S 1.414873 0.000000 13 O 2.603767 1.414161 0.000000 14 H 4.000066 3.485557 3.326721 0.000000 15 H 3.509480 3.917112 4.271558 2.462153 0.000000 16 H 4.575177 4.447210 5.565830 5.562791 6.009205 17 H 4.776087 4.128075 4.861270 4.769742 5.945306 18 H 4.317602 4.830831 6.167353 6.000511 5.560642 19 H 4.028578 4.975393 6.306249 5.930800 4.759418 16 17 18 19 16 H 0.000000 17 H 1.799843 0.000000 18 H 2.088276 3.727567 0.000000 19 H 3.728299 5.105610 1.801554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294755 0.8452774 0.8091173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1726752724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810981994641E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378718 -0.000156821 0.000427866 2 6 -0.000920405 -0.000203441 0.001122060 3 6 -0.001519598 -0.000309855 0.001689407 4 6 -0.000733275 -0.000168916 0.000729244 5 1 -0.000195398 -0.000007821 0.000248125 6 1 -0.000101268 -0.000021423 0.000118927 7 6 -0.000886563 -0.000185042 0.000905713 8 6 -0.000676989 -0.000170680 0.000799720 9 6 -0.000044175 0.000084414 -0.000110783 10 6 0.000044991 -0.000144309 -0.000047129 11 8 0.002122283 0.000572973 -0.003109282 12 16 0.002726505 -0.000034186 -0.002727186 13 8 0.000498130 0.000775351 0.000062368 14 1 -0.000007126 -0.000013147 -0.000001968 15 1 -0.000057319 -0.000012377 0.000055364 16 1 0.000041894 -0.000008421 -0.000040136 17 1 0.000022819 -0.000012438 -0.000029109 18 1 0.000073458 0.000002805 -0.000075523 19 1 -0.000009246 0.000013333 -0.000017679 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109282 RMS 0.000858842 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850101 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15421 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507690 -0.364899 1.788661 2 6 0 -0.025980 0.810997 1.395067 3 6 0 -1.002145 -1.636964 0.364628 4 6 0 0.014197 -1.624916 1.250509 5 1 0 -1.349191 -2.565825 -0.090772 6 1 0 0.348326 1.760410 1.781407 7 6 0 -1.705990 -0.405955 -0.043346 8 6 0 -1.178265 0.883944 0.478179 9 6 0 -2.783853 -0.480734 -0.841321 10 6 0 -1.713218 2.074260 0.158733 11 8 0 0.812796 -0.754564 -1.469509 12 16 0 1.476022 0.360222 -0.906419 13 8 0 2.758038 0.566628 -0.347584 14 1 0 1.334087 -0.411798 2.499499 15 1 0 0.513623 -2.538203 1.568827 16 1 0 -2.561886 2.191553 -0.499132 17 1 0 -1.344279 3.014424 0.539985 18 1 0 -3.351001 0.378891 -1.167095 19 1 0 -3.170610 -1.412549 -1.228328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.434259 2.829703 0.000000 4 C 1.456291 2.440530 1.348288 0.000000 5 H 3.438655 3.919380 1.091153 2.131472 0.000000 6 H 2.131288 1.091214 3.920865 3.442953 5.010283 7 C 2.873728 2.524370 1.475542 2.473655 2.189657 8 C 2.473746 1.474371 2.529602 2.883199 3.500547 9 C 4.214793 3.778342 2.442471 3.676138 2.639922 10 C 3.679483 2.443589 3.784336 4.226090 4.661026 11 O 3.295542 3.370509 2.727031 2.965430 3.139391 12 S 2.954136 2.784968 3.427189 3.275674 4.148357 13 O 3.239653 3.293525 4.416111 3.858164 5.171803 14 H 1.091065 2.136534 3.393624 2.184889 4.306892 15 H 2.184402 3.396838 2.135387 1.088506 2.495016 16 H 4.603449 3.453223 4.223318 4.925737 4.926463 17 H 4.050778 2.706320 4.667249 4.886079 5.615787 18 H 4.917236 4.219853 3.453544 4.602674 3.719821 19 H 4.871312 4.659943 2.700021 4.041377 2.437550 6 7 8 9 10 6 H 0.000000 7 C 3.499011 0.000000 8 C 2.190223 1.488059 0.000000 9 C 4.659611 1.343185 2.486230 0.000000 10 C 2.642259 2.488444 1.343530 2.945227 0.000000 11 O 4.136337 2.915434 3.231489 3.661351 4.127247 12 S 3.233672 3.384837 3.039183 4.342578 3.774086 13 O 3.429932 4.578867 4.034484 5.661564 4.745676 14 H 2.491158 3.963352 3.475140 5.303137 4.576651 15 H 4.307040 3.474517 3.970276 4.573329 5.312438 16 H 3.722376 2.772607 2.139950 2.703235 1.080178 17 H 2.445116 3.488567 2.137832 4.024488 1.079526 18 H 4.928213 2.141228 2.771784 1.080157 2.704521 19 H 5.613296 2.136007 3.486472 1.080572 4.025639 11 12 13 14 15 11 O 0.000000 12 S 1.414103 0.000000 13 O 2.605423 1.413671 0.000000 14 H 4.017743 3.495203 3.330292 0.000000 15 H 3.535867 3.931148 4.283691 2.461892 0.000000 16 H 4.583636 4.452455 5.564616 5.563078 6.008811 17 H 4.785009 4.134122 4.858857 4.769941 5.944912 18 H 4.325897 4.834093 6.166621 6.001596 5.561477 19 H 4.044582 4.983727 6.312030 5.932157 4.760750 16 17 18 19 16 H 0.000000 17 H 1.799847 0.000000 18 H 2.086773 3.726539 0.000000 19 H 3.727174 5.104949 1.801540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222297 0.8390193 0.8052677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7020288341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857211519673E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-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 -0.000396663 -0.000157153 0.000427562 2 6 -0.000793792 -0.000183680 0.000950324 3 6 -0.001366313 -0.000266745 0.001500670 4 6 -0.000736814 -0.000162415 0.000730083 5 1 -0.000171778 -0.000004656 0.000217380 6 1 -0.000082522 -0.000018389 0.000097025 7 6 -0.000799338 -0.000162276 0.000804911 8 6 -0.000604697 -0.000151085 0.000701923 9 6 -0.000073407 0.000056340 -0.000050525 10 6 0.000003403 -0.000130482 0.000011142 11 8 0.002017030 0.000521181 -0.002862746 12 16 0.002528694 0.000003395 -0.002535603 13 8 0.000453357 0.000692369 0.000062080 14 1 -0.000012922 -0.000013259 0.000004201 15 1 -0.000062131 -0.000012916 0.000060708 16 1 0.000030592 -0.000007391 -0.000027653 17 1 0.000017616 -0.000011914 -0.000020671 18 1 0.000061489 -0.000000602 -0.000061127 19 1 -0.000011803 0.000009678 -0.000009685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862746 RMS 0.000790362 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005669408 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45740 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503859 -0.366211 1.792777 2 6 0 -0.033080 0.809263 1.403502 3 6 0 -1.014583 -1.639255 0.378250 4 6 0 0.007209 -1.626499 1.257498 5 1 0 -1.368735 -2.569321 -0.069136 6 1 0 0.340035 1.758545 1.791207 7 6 0 -1.712872 -0.407342 -0.035816 8 6 0 -1.183580 0.882327 0.484540 9 6 0 -2.784958 -0.480411 -0.841755 10 6 0 -1.713463 2.073289 0.159041 11 8 0 0.826833 -0.751119 -1.489327 12 16 0 1.484737 0.360328 -0.915241 13 8 0 2.761365 0.571389 -0.347037 14 1 0 1.332704 -0.413362 2.500666 15 1 0 0.506394 -2.539880 1.576069 16 1 0 -2.559563 2.191092 -0.502036 17 1 0 -1.342540 3.013564 0.538087 18 1 0 -3.346311 0.380412 -1.174344 19 1 0 -3.172210 -1.411843 -1.229167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.434583 2.830147 0.000000 4 C 1.456541 2.440466 1.348072 0.000000 5 H 3.439044 3.920136 1.091146 2.131219 0.000000 6 H 2.131063 1.091177 3.921286 3.442985 5.011108 7 C 2.873907 2.524572 1.475354 2.473395 2.189451 8 C 2.473415 1.474272 2.529473 2.882646 3.500673 9 C 4.215462 3.778527 2.442450 3.676490 2.639351 10 C 3.679236 2.443386 3.784108 4.225607 4.660980 11 O 3.320342 3.397455 2.769015 2.997185 3.184858 12 S 2.970412 2.807469 3.452253 3.294141 4.176247 13 O 3.248728 3.306039 4.435175 3.871772 5.196058 14 H 1.091015 2.136340 3.393703 2.184972 4.306950 15 H 2.184447 3.396700 2.135244 1.088549 2.494730 16 H 4.603317 3.453063 4.222965 4.925270 4.926156 17 H 4.050471 2.706025 4.667101 4.885648 5.615872 18 H 4.917831 4.219798 3.453485 4.603003 3.719303 19 H 4.872266 4.660300 2.700159 4.042064 2.436790 6 7 8 9 10 6 H 0.000000 7 C 3.499072 0.000000 8 C 2.190100 1.488007 0.000000 9 C 4.659506 1.343222 2.486066 0.000000 10 C 2.641947 2.488272 1.343547 2.944669 0.000000 11 O 4.159001 2.946351 3.256694 3.679358 4.140955 12 S 3.254262 3.404029 3.058069 4.352303 3.783755 13 O 3.441551 4.590596 4.043611 5.666810 4.747200 14 H 2.491166 3.963497 3.474947 5.303905 4.576656 15 H 4.307020 3.474340 3.969754 4.573870 5.311974 16 H 3.722060 2.772383 2.139984 2.702433 1.080178 17 H 2.444676 3.488425 2.137828 4.023978 1.079526 18 H 4.927767 2.141243 2.771501 1.080161 2.703690 19 H 5.613367 2.136066 3.486353 1.080564 4.025073 11 12 13 14 15 11 O 0.000000 12 S 1.413409 0.000000 13 O 2.606965 1.413217 0.000000 14 H 4.036090 3.505728 3.334699 0.000000 15 H 3.563566 3.946516 4.296886 2.461655 0.000000 16 H 4.593368 4.458565 5.564148 5.563196 6.008387 17 H 4.794729 4.140691 4.856923 4.769955 5.944469 18 H 4.335287 4.838033 6.166410 6.002412 5.562033 19 H 4.061599 4.992624 6.318123 5.933201 4.761717 16 17 18 19 16 H 0.000000 17 H 1.799851 0.000000 18 H 2.085553 3.725723 0.000000 19 H 3.726285 5.104421 1.801526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151071 0.8327396 0.8012705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2306191153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000038 0.000050 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) = -0.899481513983E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407858 -0.000155914 0.000425961 2 6 -0.000682998 -0.000165005 0.000801798 3 6 -0.001226118 -0.000229153 0.001328087 4 6 -0.000730796 -0.000155485 0.000724219 5 1 -0.000150796 -0.000002547 0.000189261 6 1 -0.000066369 -0.000015641 0.000078059 7 6 -0.000717598 -0.000142078 0.000712952 8 6 -0.000538256 -0.000134333 0.000614162 9 6 -0.000100477 0.000035075 0.000000103 10 6 -0.000035073 -0.000117327 0.000059725 11 8 0.001910773 0.000472231 -0.002626044 12 16 0.002348031 0.000033765 -0.002362094 13 8 0.000411298 0.000616438 0.000061571 14 1 -0.000017595 -0.000013309 0.000009654 15 1 -0.000065346 -0.000013021 0.000064488 16 1 0.000020519 -0.000006474 -0.000017119 17 1 0.000012529 -0.000011197 -0.000013305 18 1 0.000050458 -0.000002899 -0.000048556 19 1 -0.000014327 0.000006875 -0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626044 RMS 0.000727544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005444545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76059 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499571 -0.367617 1.797239 2 6 0 -0.039744 0.807541 1.411284 3 6 0 -1.026744 -1.641419 0.391428 4 6 0 -0.000352 -1.628144 1.265012 5 1 0 -1.387447 -2.572498 -0.048530 6 1 0 0.332763 1.756712 1.799745 7 6 0 -1.719639 -0.408660 -0.028542 8 6 0 -1.188756 0.880779 0.490618 9 6 0 -2.786387 -0.480234 -0.841717 10 6 0 -1.714096 2.072315 0.159843 11 8 0 0.841322 -0.747751 -1.509179 12 16 0 1.493586 0.360557 -0.924234 13 8 0 2.764694 0.576029 -0.346436 14 1 0 1.330580 -0.415030 2.502492 15 1 0 0.498137 -2.541693 1.584323 16 1 0 -2.558029 2.190615 -0.503907 17 1 0 -1.341256 3.012648 0.536862 18 1 0 -3.342266 0.381651 -1.180696 19 1 0 -3.174227 -1.411347 -1.229290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.434854 2.830491 0.000000 4 C 1.456749 2.440391 1.347889 0.000000 5 H 3.439360 3.920717 1.091136 2.131016 0.000000 6 H 2.130869 1.091142 3.921595 3.442987 5.011716 7 C 2.874031 2.524736 1.475185 2.473130 2.189279 8 C 2.473094 1.474184 2.529341 2.882132 3.500754 9 C 4.215956 3.778680 2.442404 3.676683 2.638890 10 C 3.678947 2.443197 3.783900 4.225129 4.660944 11 O 3.345698 3.424078 2.810804 3.029792 3.229646 12 S 2.987426 2.829405 3.477202 3.313544 4.203572 13 O 3.258312 3.317838 4.453821 3.885952 5.219410 14 H 1.090966 2.136165 3.393758 2.185036 4.306977 15 H 2.184478 3.396561 2.135124 1.088587 2.494511 16 H 4.603123 3.452914 4.222670 4.924806 4.925939 17 H 4.050108 2.705743 4.666948 4.885200 5.615930 18 H 4.918252 4.219762 3.453408 4.603168 3.718886 19 H 4.872992 4.660588 2.700250 4.042528 2.436196 6 7 8 9 10 6 H 0.000000 7 C 3.499118 0.000000 8 C 2.189998 1.487957 0.000000 9 C 4.659436 1.343252 2.485940 0.000000 10 C 2.641688 2.488123 1.343559 2.944221 0.000000 11 O 4.180902 2.977547 3.282150 3.698290 4.155546 12 S 3.273655 3.423269 3.076912 4.362557 3.794016 13 O 3.451724 4.602164 4.052567 5.672345 4.749184 14 H 2.491176 3.963586 3.474739 5.304470 4.576564 15 H 4.306976 3.474146 3.969271 4.574208 5.311514 16 H 3.721796 2.772202 2.140014 2.701796 1.080177 17 H 2.444297 3.488295 2.137817 4.023569 1.079527 18 H 4.927439 2.141254 2.771286 1.080164 2.703022 19 H 5.613434 2.136119 3.486262 1.080558 4.024621 11 12 13 14 15 11 O 0.000000 12 S 1.412783 0.000000 13 O 2.608394 1.412797 0.000000 14 H 4.055068 3.517180 3.339951 0.000000 15 H 3.592458 3.963184 4.311067 2.461441 0.000000 16 H 4.604363 4.465576 5.564447 5.563192 6.007961 17 H 4.805260 4.147856 4.855528 4.769841 5.944009 18 H 4.345787 4.842693 6.166744 6.003005 5.562370 19 H 4.079625 5.002118 6.324546 5.933982 4.762390 16 17 18 19 16 H 0.000000 17 H 1.799854 0.000000 18 H 2.084567 3.725076 0.000000 19 H 3.725589 5.103999 1.801511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081207 0.8264490 0.7971237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7591142029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938149379652E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.80D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412797 -0.000152846 0.000422150 2 6 -0.000587549 -0.000147894 0.000675617 3 6 -0.001098217 -0.000196524 0.001171546 4 6 -0.000715921 -0.000147858 0.000710965 5 1 -0.000132230 -0.000001245 0.000163850 6 1 -0.000052834 -0.000013339 0.000062032 7 6 -0.000642232 -0.000124210 0.000630082 8 6 -0.000478391 -0.000119848 0.000536771 9 6 -0.000124071 0.000019537 0.000041141 10 6 -0.000069026 -0.000104949 0.000098924 11 8 0.001802831 0.000425332 -0.002398790 12 16 0.002183495 0.000057875 -0.002205064 13 8 0.000371629 0.000547412 0.000060539 14 1 -0.000021228 -0.000013242 0.000014296 15 1 -0.000067059 -0.000012705 0.000066633 16 1 0.000011875 -0.000005657 -0.000008457 17 1 0.000007788 -0.000010349 -0.000007031 18 1 0.000040505 -0.000004298 -0.000037766 19 1 -0.000016568 0.000004807 0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398790 RMS 0.000669863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005202845 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06378 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494848 -0.369108 1.802047 2 6 0 -0.046003 0.805836 1.418463 3 6 0 -1.038608 -1.643458 0.404136 4 6 0 -0.008429 -1.629843 1.273004 5 1 0 -1.405315 -2.575376 -0.028999 6 1 0 0.326443 1.754921 1.807099 7 6 0 -1.726277 -0.409912 -0.021536 8 6 0 -1.193795 0.879297 0.496422 9 6 0 -2.788148 -0.480175 -0.841224 10 6 0 -1.715128 2.071339 0.161126 11 8 0 0.856210 -0.744481 -1.528971 12 16 0 1.502577 0.360905 -0.933417 13 8 0 2.768016 0.580539 -0.345781 14 1 0 1.327739 -0.416799 2.504983 15 1 0 0.488950 -2.543621 1.593503 16 1 0 -2.557281 2.190120 -0.504792 17 1 0 -1.340467 3.011687 0.536304 18 1 0 -3.338885 0.382653 -1.186154 19 1 0 -3.176679 -1.411019 -1.228735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.435079 2.830754 0.000000 4 C 1.456924 2.440308 1.347734 0.000000 5 H 3.439617 3.921157 1.091123 2.130853 0.000000 6 H 2.130701 1.091108 3.921818 3.442968 5.012157 7 C 2.874111 2.524869 1.475033 2.472866 2.189134 8 C 2.472789 1.474104 2.529208 2.881658 3.500796 9 C 4.216311 3.778805 2.442343 3.676756 2.638522 10 C 3.678641 2.443025 3.783709 4.224671 4.660911 11 O 3.371522 3.450339 2.852261 3.063091 3.273619 12 S 3.005195 2.850860 3.502019 3.333843 4.230313 13 O 3.268377 3.328967 4.472016 3.900628 5.241836 14 H 1.090917 2.136007 3.393796 2.185084 4.306983 15 H 2.184498 3.396421 2.135022 1.088621 2.494346 16 H 4.602895 3.452777 4.222421 4.924360 4.925785 17 H 4.049723 2.705480 4.666794 4.884757 5.615963 18 H 4.918536 4.219738 3.453320 4.603209 3.718552 19 H 4.873533 4.660819 2.700304 4.042820 2.435739 6 7 8 9 10 6 H 0.000000 7 C 3.499152 0.000000 8 C 2.189912 1.487910 0.000000 9 C 4.659394 1.343278 2.485845 0.000000 10 C 2.641469 2.487991 1.343568 2.943859 0.000000 11 O 4.202027 3.008909 3.307777 3.718090 4.170977 12 S 3.291960 3.442554 3.095737 4.373355 3.804896 13 O 3.460542 4.613545 4.061343 5.678163 4.751634 14 H 2.491185 3.963629 3.474524 5.304870 4.576411 15 H 4.306913 3.473945 3.968827 4.574393 5.311075 16 H 3.721572 2.772052 2.140042 2.701290 1.080175 17 H 2.443966 3.488176 2.137800 4.023240 1.079529 18 H 4.927201 2.141261 2.771124 1.080167 2.702483 19 H 5.613495 2.136167 3.486194 1.080551 4.024260 11 12 13 14 15 11 O 0.000000 12 S 1.412216 0.000000 13 O 2.609717 1.412407 0.000000 14 H 4.074616 3.529587 3.346033 0.000000 15 H 3.622379 3.981085 4.326124 2.461247 0.000000 16 H 4.616573 4.473499 5.565504 5.563106 6.007551 17 H 4.816591 4.155674 4.854708 4.769647 5.943558 18 H 4.357381 4.848103 6.167627 6.003415 5.562544 19 H 4.098610 5.012221 6.331297 5.934552 4.762840 16 17 18 19 16 H 0.000000 17 H 1.799858 0.000000 18 H 2.083770 3.724561 0.000000 19 H 3.725044 5.103662 1.801495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012813 0.8201594 0.7928275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882205748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973535964579E-02 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412131 -0.000147872 0.000415568 2 6 -0.000506760 -0.000132587 0.000570547 3 6 -0.000981951 -0.000168321 0.001030778 4 6 -0.000693252 -0.000139429 0.000690258 5 1 -0.000115850 -0.000000517 0.000141159 6 1 -0.000041822 -0.000011543 0.000048847 7 6 -0.000573738 -0.000108432 0.000556207 8 6 -0.000425470 -0.000107136 0.000469654 9 6 -0.000143311 0.000008683 0.000073057 10 6 -0.000097508 -0.000093436 0.000129335 11 8 0.001693443 0.000379963 -0.002181398 12 16 0.002033823 0.000076747 -0.002062784 13 8 0.000334141 0.000484939 0.000058747 14 1 -0.000023907 -0.000013022 0.000018065 15 1 -0.000067395 -0.000012014 0.000067182 16 1 0.000004747 -0.000004930 -0.000001527 17 1 0.000003566 -0.000009427 -0.000001826 18 1 0.000031726 -0.000005005 -0.000028676 19 1 -0.000018352 0.000003339 0.000006806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181398 RMS 0.000616850 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004970539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36697 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489719 -0.370674 1.807193 2 6 0 -0.051908 0.804153 1.425110 3 6 0 -1.050163 -1.645379 0.416356 4 6 0 -0.016954 -1.631581 1.281411 5 1 0 -1.422343 -2.577978 -0.010563 6 1 0 0.320968 1.753176 1.813396 7 6 0 -1.732782 -0.411097 -0.014797 8 6 0 -1.198708 0.877879 0.501974 9 6 0 -2.790237 -0.480206 -0.840306 10 6 0 -1.716558 2.070369 0.162865 11 8 0 0.871437 -0.741338 -1.548608 12 16 0 1.511721 0.361364 -0.942816 13 8 0 2.771323 0.584915 -0.345074 14 1 0 1.324217 -0.418660 2.508126 15 1 0 0.478951 -2.545640 1.603495 16 1 0 -2.557287 2.189611 -0.504763 17 1 0 -1.340192 3.010694 0.536393 18 1 0 -3.336165 0.383460 -1.190746 19 1 0 -3.179559 -1.410820 -1.227558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.435270 2.830955 0.000000 4 C 1.457070 2.440220 1.347602 0.000000 5 H 3.439827 3.921487 1.091108 2.130723 0.000000 6 H 2.130553 1.091076 3.921976 3.442932 5.012470 7 C 2.874159 2.524976 1.474895 2.472610 2.189009 8 C 2.472503 1.474031 2.529077 2.881225 3.500808 9 C 4.216558 3.778906 2.442271 3.676744 2.638229 10 C 3.678337 2.442872 3.783533 4.224243 4.660876 11 O 3.397720 3.476220 2.893254 3.096899 3.316663 12 S 3.023726 2.871946 3.526700 3.354977 4.256472 13 O 3.278890 3.339498 4.489737 3.915712 5.263328 14 H 1.090870 2.135864 3.393821 2.185120 4.306976 15 H 2.184510 3.396284 2.134937 1.088652 2.494222 16 H 4.602656 3.452655 4.222207 4.923943 4.925671 17 H 4.049340 2.705239 4.666642 4.884335 5.615974 18 H 4.918714 4.219720 3.453226 4.603163 3.718287 19 H 4.873933 4.661004 2.700334 4.042986 2.435394 6 7 8 9 10 6 H 0.000000 7 C 3.499179 0.000000 8 C 2.189838 1.487866 0.000000 9 C 4.659370 1.343299 2.485774 0.000000 10 C 2.641282 2.487870 1.343575 2.943564 0.000000 11 O 4.222403 3.040327 3.333504 3.738681 4.187189 12 S 3.309341 3.461895 3.114584 4.384699 3.816414 13 O 3.468150 4.624726 4.069947 5.684249 4.754540 14 H 2.491191 3.963640 3.474308 5.305141 4.576224 15 H 4.306836 3.473745 3.968422 4.574469 5.310669 16 H 3.721382 2.771923 2.140068 2.700885 1.080172 17 H 2.443673 3.488064 2.137779 4.022973 1.079530 18 H 4.927029 2.141265 2.771006 1.080169 2.702046 19 H 5.613552 2.136212 3.486143 1.080545 4.023969 11 12 13 14 15 11 O 0.000000 12 S 1.411701 0.000000 13 O 2.610940 1.412044 0.000000 14 H 4.094658 3.542965 3.352914 0.000000 15 H 3.653122 4.000123 4.341919 2.461072 0.000000 16 H 4.629926 4.482321 5.567282 5.562971 6.007170 17 H 4.828692 4.164182 4.854477 4.769411 5.943133 18 H 4.370028 4.854272 6.169049 6.003684 5.562600 19 H 4.118476 5.022930 6.338354 5.934958 4.763126 16 17 18 19 16 H 0.000000 17 H 1.799861 0.000000 18 H 2.083125 3.724148 0.000000 19 H 3.724615 5.103389 1.801477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945965 0.8138826 0.7883838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8186064437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100592861795E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406631 -0.000141116 0.000406099 2 6 -0.000439655 -0.000119087 0.000484904 3 6 -0.000876654 -0.000144026 0.000905215 4 6 -0.000664097 -0.000130226 0.000662634 5 1 -0.000101437 -0.000000172 0.000121138 6 1 -0.000033167 -0.000010225 0.000038345 7 6 -0.000512343 -0.000094510 0.000491040 8 6 -0.000379518 -0.000095798 0.000412412 9 6 -0.000157715 0.000001548 0.000096629 10 6 -0.000120066 -0.000082832 0.000151745 11 8 0.001583482 0.000335832 -0.001974845 12 16 0.001897703 0.000091349 -0.001933519 13 8 0.000298690 0.000428564 0.000056038 14 1 -0.000025744 -0.000012636 0.000020959 15 1 -0.000066508 -0.000011035 0.000066265 16 1 -0.000000864 -0.000004287 0.000003811 17 1 -0.000000049 -0.000008483 0.000002395 18 1 0.000024160 -0.000005207 -0.000021155 19 1 -0.000019588 0.000002349 0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974845 RMS 0.000568111 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67018 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484215 -0.372300 1.812664 2 6 0 -0.057524 0.802494 1.431315 3 6 0 -1.061401 -1.647187 0.428085 4 6 0 -0.025854 -1.633344 1.290161 5 1 0 -1.438549 -2.580327 0.006786 6 1 0 0.316201 1.751475 1.818801 7 6 0 -1.739158 -0.412217 -0.008312 8 6 0 -1.203519 0.876522 0.507309 9 6 0 -2.792639 -0.480300 -0.839000 10 6 0 -1.718372 2.069408 0.165030 11 8 0 0.886943 -0.738350 -1.568001 12 16 0 1.521030 0.361927 -0.952457 13 8 0 2.774606 0.589153 -0.344318 14 1 0 1.320061 -0.420602 2.511895 15 1 0 0.468277 -2.547720 1.614157 16 1 0 -2.557986 2.189094 -0.503913 17 1 0 -1.340429 3.009681 0.537098 18 1 0 -3.334087 0.384113 -1.194517 19 1 0 -3.182840 -1.410712 -1.225836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.435431 2.831108 0.000000 4 C 1.457193 2.440129 1.347489 0.000000 5 H 3.440000 3.921732 1.091093 2.130619 0.000000 6 H 2.130420 1.091046 3.922089 3.442885 5.012689 7 C 2.874184 2.525062 1.474769 2.472366 2.188902 8 C 2.472237 1.473965 2.528948 2.880830 3.500795 9 C 4.216724 3.778988 2.442194 3.676675 2.637997 10 C 3.678047 2.442737 3.783370 4.223850 4.660834 11 O 3.424190 3.501730 2.933664 3.131022 3.358682 12 S 3.043019 2.892801 3.551251 3.376876 4.282069 13 O 3.289810 3.349529 4.506969 3.931105 5.283895 14 H 1.090823 2.135733 3.393838 2.185146 4.306960 15 H 2.184516 3.396149 2.134864 1.088679 2.494131 16 H 4.602419 3.452547 4.222018 4.923559 4.925579 17 H 4.048974 2.705022 4.666493 4.883942 5.615964 18 H 4.918814 4.219704 3.453131 4.603060 3.718077 19 H 4.874226 4.661152 2.700348 4.043065 2.435141 6 7 8 9 10 6 H 0.000000 7 C 3.499200 0.000000 8 C 2.189772 1.487825 0.000000 9 C 4.659357 1.343318 2.485723 0.000000 10 C 2.641121 2.487759 1.343579 2.943321 0.000000 11 O 4.242098 3.071709 3.359279 3.759968 4.204113 12 S 3.326008 3.481312 3.133511 4.396585 3.828576 13 O 3.474742 4.635699 4.078397 5.690576 4.757882 14 H 2.491191 3.963626 3.474097 5.305315 4.576024 15 H 4.306749 3.473549 3.968054 4.574470 5.310299 16 H 3.721217 2.771809 2.140093 2.700558 1.080168 17 H 2.443413 3.487957 2.137756 4.022752 1.079532 18 H 4.926902 2.141267 2.770920 1.080170 2.701689 19 H 5.613602 2.136253 3.486108 1.080539 4.023731 11 12 13 14 15 11 O 0.000000 12 S 1.411230 0.000000 13 O 2.612074 1.411706 0.000000 14 H 4.115107 3.557312 3.360544 0.000000 15 H 3.684458 4.020179 4.358297 2.460915 0.000000 16 H 4.644325 4.492005 5.569723 5.562810 6.006821 17 H 4.841525 4.173407 4.854829 4.769158 5.942742 18 H 4.383664 4.861199 6.170981 6.003844 5.562577 19 H 4.139116 5.034221 6.345683 5.935240 4.763298 16 17 18 19 16 H 0.000000 17 H 1.799865 0.000000 18 H 2.082600 3.723812 0.000000 19 H 3.724274 5.103165 1.801458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880696 0.8076293 0.7837961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3508437902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103558590944E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 -0.000397168 -0.000132851 0.000394016 2 6 -0.000385038 -0.000107233 0.000416704 3 6 -0.000781666 -0.000123127 0.000794038 4 6 -0.000629861 -0.000120406 0.000629087 5 1 -0.000088776 -0.000000061 0.000103645 6 1 -0.000026625 -0.000009294 0.000030297 7 6 -0.000457912 -0.000082206 0.000434073 8 6 -0.000340258 -0.000085526 0.000364350 9 6 -0.000167237 -0.000002714 0.000112869 10 6 -0.000136735 -0.000073145 0.000167127 11 8 0.001474243 0.000292883 -0.001780368 12 16 0.001773829 0.000102446 -0.001815648 13 8 0.000265150 0.000377816 0.000052345 14 1 -0.000026858 -0.000012097 0.000023037 15 1 -0.000064565 -0.000009872 0.000064079 16 1 -0.000005048 -0.000003714 0.000007737 17 1 -0.000003017 -0.000007561 0.000005710 18 1 0.000017789 -0.000005057 -0.000015042 19 1 -0.000020246 0.000001718 0.000011942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815648 RMS 0.000523328 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629489 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97338 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478368 -0.373971 1.818442 2 6 0 -0.062928 0.800860 1.437181 3 6 0 -1.072323 -1.648884 0.439327 4 6 0 -0.035047 -1.635113 1.299172 5 1 0 -1.453959 -2.582444 0.023073 6 1 0 0.311980 1.749813 1.823508 7 6 0 -1.745414 -0.413274 -0.002061 8 6 0 -1.208255 0.875223 0.512473 9 6 0 -2.795332 -0.480434 -0.837350 10 6 0 -1.720546 2.068465 0.167585 11 8 0 0.902670 -0.735550 -1.587071 12 16 0 1.530517 0.362585 -0.962365 13 8 0 2.777853 0.593249 -0.343521 14 1 0 1.315319 -0.422609 2.516254 15 1 0 0.457072 -2.549833 1.625334 16 1 0 -2.559302 2.188579 -0.502349 17 1 0 -1.341161 3.008661 0.538382 18 1 0 -3.332618 0.384649 -1.197524 19 1 0 -3.186478 -1.410662 -1.223655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.435571 2.831226 0.000000 4 C 1.457297 2.440039 1.347392 0.000000 5 H 3.440144 3.921915 1.091076 2.130534 0.000000 6 H 2.130298 1.091016 3.922167 3.442830 5.012840 7 C 2.874193 2.525134 1.474655 2.472135 2.188807 8 C 2.471991 1.473903 2.528823 2.880469 3.500764 9 C 4.216833 3.779053 2.442118 3.676572 2.637813 10 C 3.677777 2.442620 3.783215 4.223492 4.660784 11 O 3.450839 3.526902 2.973393 3.165269 3.399600 12 S 3.063073 2.913584 3.575685 3.399461 4.307132 13 O 3.301095 3.359172 4.523701 3.946701 5.303551 14 H 1.090776 2.135611 3.393849 2.185164 4.306941 15 H 2.184517 3.396019 2.134800 1.088704 2.494062 16 H 4.602193 3.452453 4.221846 4.923206 4.925496 17 H 4.048634 2.704830 4.666349 4.883581 5.615934 18 H 4.918859 4.219689 3.453037 4.602923 3.717910 19 H 4.874442 4.661271 2.700353 4.043087 2.434959 6 7 8 9 10 6 H 0.000000 7 C 3.499217 0.000000 8 C 2.189711 1.487787 0.000000 9 C 4.659352 1.343334 2.485688 0.000000 10 C 2.640981 2.487654 1.343583 2.943118 0.000000 11 O 4.261220 3.102977 3.385067 3.781849 4.221680 12 S 3.342203 3.500837 3.152589 4.408999 3.841383 13 O 3.480544 4.646464 4.086722 5.697109 4.761626 14 H 2.491185 3.963595 3.473892 5.305417 4.575824 15 H 4.306655 3.473362 3.967718 4.574424 5.309965 16 H 3.721074 2.771703 2.140116 2.700290 1.080163 17 H 2.443179 3.487855 2.137730 4.022565 1.079533 18 H 4.926804 2.141268 2.770861 1.080171 2.701395 19 H 5.613645 2.136291 3.486084 1.080533 4.023534 11 12 13 14 15 11 O 0.000000 12 S 1.410798 0.000000 13 O 2.613128 1.411390 0.000000 14 H 4.135878 3.572622 3.368870 0.000000 15 H 3.716144 4.041119 4.375086 2.460774 0.000000 16 H 4.659657 4.502498 5.572749 5.562639 6.006504 17 H 4.855043 4.183359 4.855744 4.768906 5.942386 18 H 4.398211 4.868867 6.173386 6.003926 5.562505 19 H 4.160407 5.046060 6.353231 5.935431 4.763393 16 17 18 19 16 H 0.000000 17 H 1.799868 0.000000 18 H 2.082174 3.723534 0.000000 19 H 3.723998 5.102978 1.801438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817001 0.8014088 0.7790695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8853780893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106274296982E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 -0.000384623 -0.000123488 0.000379847 2 6 -0.000341569 -0.000096747 0.000363783 3 6 -0.000696218 -0.000105131 0.000696129 4 6 -0.000591970 -0.000110176 0.000590967 5 1 -0.000077680 -0.000000088 0.000088490 6 1 -0.000021905 -0.000008626 0.000024427 7 6 -0.000410067 -0.000071292 0.000384653 8 6 -0.000307164 -0.000076100 0.000324589 9 6 -0.000172158 -0.000004816 0.000122916 10 6 -0.000147922 -0.000064333 0.000176516 11 8 0.001367171 0.000251278 -0.001599173 12 16 0.001660995 0.000110577 -0.001707714 13 8 0.000233378 0.000332216 0.000047662 14 1 -0.000027372 -0.000011425 0.000024394 15 1 -0.000061754 -0.000008636 0.000060880 16 1 -0.000007962 -0.000003200 0.000010430 17 1 -0.000005363 -0.000006681 0.000008244 18 1 0.000012544 -0.000004678 -0.000010158 19 1 -0.000020361 0.000001346 0.000013118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707714 RMS 0.000482248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27660 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472208 -0.375670 1.824509 2 6 0 -0.068204 0.799255 1.442823 3 6 0 -1.082929 -1.650475 0.450092 4 6 0 -0.044455 -1.636870 1.308361 5 1 0 -1.468602 -2.584349 0.038333 6 1 0 0.308131 1.748185 1.827732 7 6 0 -1.751563 -0.414266 0.003979 8 6 0 -1.212951 0.873982 0.517517 9 6 0 -2.798284 -0.480586 -0.835402 10 6 0 -1.723050 2.067546 0.170492 11 8 0 0.918564 -0.732972 -1.605753 12 16 0 1.540192 0.363331 -0.972566 13 8 0 2.781055 0.597202 -0.342690 14 1 0 1.310041 -0.424663 2.521165 15 1 0 0.445489 -2.551947 1.636861 16 1 0 -2.561143 2.188075 -0.500189 17 1 0 -1.342363 3.007644 0.540205 18 1 0 -3.331714 0.385100 -1.199832 19 1 0 -3.190417 -1.410640 -1.221104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435693 2.831317 0.000000 4 C 1.457386 2.439949 1.347308 0.000000 5 H 3.440267 3.922051 1.091060 2.130466 0.000000 6 H 2.130186 1.090987 3.922223 3.442770 5.012942 7 C 2.874192 2.525194 1.474551 2.471921 2.188723 8 C 2.471765 1.473846 2.528702 2.880138 3.500719 9 C 4.216901 3.779106 2.442044 3.676451 2.637667 10 C 3.677531 2.442520 3.783068 4.223165 4.660723 11 O 3.477585 3.551795 3.012356 3.199453 3.439358 12 S 3.083884 2.934462 3.600018 3.422650 4.331695 13 O 3.312704 3.368555 4.539926 3.962393 5.322315 14 H 1.090730 2.135498 3.393856 2.185177 4.306920 15 H 2.184515 3.395892 2.134744 1.088725 2.494010 16 H 4.601982 3.452371 4.221684 4.922884 4.925413 17 H 4.048323 2.704659 4.666208 4.883251 5.615888 18 H 4.918866 4.219674 3.452948 4.602768 3.717778 19 H 4.874602 4.661369 2.700356 4.043074 2.434834 6 7 8 9 10 6 H 0.000000 7 C 3.499230 0.000000 8 C 2.189654 1.487752 0.000000 9 C 4.659348 1.343348 2.485664 0.000000 10 C 2.640858 2.487555 1.343585 2.942945 0.000000 11 O 4.279906 3.134070 3.410855 3.804222 4.239820 12 S 3.358194 3.520504 3.171893 4.421921 3.854825 13 O 3.485807 4.657024 4.094954 5.703808 4.765735 14 H 2.491172 3.963552 3.473697 5.305469 4.575631 15 H 4.306557 3.473186 3.967410 4.574351 5.309662 16 H 3.720948 2.771604 2.140138 2.700066 1.080158 17 H 2.442968 3.487757 2.137703 4.022406 1.079534 18 H 4.926725 2.141268 2.770821 1.080171 2.701150 19 H 5.613681 2.136327 3.486068 1.080525 4.023367 11 12 13 14 15 11 O 0.000000 12 S 1.410399 0.000000 13 O 2.614108 1.411092 0.000000 14 H 4.156893 3.588880 3.377833 0.000000 15 H 3.747935 4.062798 4.392111 2.460646 0.000000 16 H 4.675805 4.513732 5.576268 5.562467 6.006216 17 H 4.869202 4.194042 4.857192 4.768666 5.942063 18 H 4.413584 4.877252 6.176215 6.003950 5.562404 19 H 4.182214 5.058399 6.360937 5.935558 4.763439 16 17 18 19 16 H 0.000000 17 H 1.799871 0.000000 18 H 2.081826 3.723302 0.000000 19 H 3.723769 5.102817 1.801417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754833 0.7952285 0.7742108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4225303117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108761653797E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369900 -0.000113450 0.000364323 2 6 -0.000307759 -0.000087328 0.000323846 3 6 -0.000619530 -0.000089595 0.000610182 4 6 -0.000551780 -0.000099796 0.000549781 5 1 -0.000067926 -0.000000177 0.000075430 6 1 -0.000018706 -0.000008085 0.000020439 7 6 -0.000368219 -0.000061545 0.000342023 8 6 -0.000279551 -0.000067381 0.000292124 9 6 -0.000173018 -0.000005341 0.000127955 10 6 -0.000154307 -0.000056310 0.000180992 11 8 0.001263657 0.000211270 -0.001432255 12 16 0.001558053 0.000116084 -0.001608502 13 8 0.000203301 0.000291332 0.000042090 14 1 -0.000027417 -0.000010652 0.000025172 15 1 -0.000058270 -0.000007424 0.000056944 16 1 -0.000009801 -0.000002734 0.000012083 17 1 -0.000007138 -0.000005856 0.000010111 18 1 0.000008302 -0.000004163 -0.000006305 19 1 -0.000019991 0.000001150 0.000013569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608502 RMS 0.000444666 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595155 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57981 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465762 -0.377379 1.830851 2 6 0 -0.073441 0.797681 1.448359 3 6 0 -1.093217 -1.651960 0.460391 4 6 0 -0.053996 -1.638597 1.317644 5 1 0 -1.482502 -2.586059 0.052602 6 1 0 0.304470 1.746587 1.831699 7 6 0 -1.757618 -0.415193 0.009838 8 6 0 -1.217643 0.872798 0.522495 9 6 0 -2.801462 -0.480738 -0.833200 10 6 0 -1.725850 2.066659 0.173713 11 8 0 0.934577 -0.730649 -1.623997 12 16 0 1.550064 0.364153 -0.983084 13 8 0 2.784198 0.601009 -0.341836 14 1 0 1.304271 -0.426745 2.526593 15 1 0 0.433675 -2.554035 1.648575 16 1 0 -2.563408 2.187596 -0.497553 17 1 0 -1.344002 3.006641 0.542524 18 1 0 -3.331330 0.385496 -1.201505 19 1 0 -3.194589 -1.410622 -1.218277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435802 2.831390 0.000000 4 C 1.457464 2.439860 1.347236 0.000000 5 H 3.440373 3.922153 1.091043 2.130410 0.000000 6 H 2.130081 1.090957 3.922262 3.442705 5.013010 7 C 2.874185 2.525245 1.474456 2.471722 2.188647 8 C 2.471556 1.473793 2.528585 2.879834 3.500663 9 C 4.216943 3.779149 2.441975 3.676322 2.637552 10 C 3.677307 2.442433 3.782927 4.222866 4.660651 11 O 3.504363 3.576488 3.050481 3.233404 3.477902 12 S 3.105449 2.955610 3.624261 3.446356 4.355784 13 O 3.324599 3.377807 4.555633 3.978072 5.340198 14 H 1.090684 2.135392 3.393861 2.185184 4.306898 15 H 2.184511 3.395770 2.134694 1.088744 2.493970 16 H 4.601786 3.452300 4.221529 4.922586 4.925323 17 H 4.048039 2.704508 4.666070 4.882947 5.615826 18 H 4.918848 4.219658 3.452865 4.602607 3.717673 19 H 4.874725 4.661450 2.700358 4.043043 2.434754 6 7 8 9 10 6 H 0.000000 7 C 3.499239 0.000000 8 C 2.189600 1.487720 0.000000 9 C 4.659343 1.343361 2.485650 0.000000 10 C 2.640750 2.487459 1.343587 2.942796 0.000000 11 O 4.298321 3.164940 3.436644 3.826984 4.258469 12 S 3.374260 3.540344 3.191503 4.435323 3.868891 13 O 3.490796 4.667381 4.103130 5.710624 4.770163 14 H 2.491155 3.963503 3.473510 5.305485 4.575450 15 H 4.306458 3.473020 3.967126 4.574263 5.309386 16 H 3.720837 2.771507 2.140158 2.699877 1.080152 17 H 2.442779 3.487661 2.137675 4.022266 1.079535 18 H 4.926655 2.141267 2.770796 1.080171 2.700944 19 H 5.613709 2.136359 3.486060 1.080517 4.023222 11 12 13 14 15 11 O 0.000000 12 S 1.410030 0.000000 13 O 2.615024 1.410811 0.000000 14 H 4.178089 3.606074 3.387381 0.000000 15 H 3.779599 4.085067 4.409195 2.460532 0.000000 16 H 4.692646 4.525632 5.580179 5.562300 6.005950 17 H 4.883961 4.205454 4.859135 4.768440 5.941768 18 H 4.429700 4.886325 6.179414 6.003936 5.562289 19 H 4.204400 5.071181 6.368729 5.935639 4.763458 16 17 18 19 16 H 0.000000 17 H 1.799874 0.000000 18 H 2.081542 3.723105 0.000000 19 H 3.723575 5.102677 1.801394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694108 0.7890942 0.7692288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9625157393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 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) = -0.111040911045E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353863 -0.000103143 0.000348255 2 6 -0.000282111 -0.000078679 0.000294656 3 6 -0.000550704 -0.000076105 0.000534799 4 6 -0.000510539 -0.000089498 0.000507041 5 1 -0.000059339 -0.000000299 0.000064190 6 1 -0.000016725 -0.000007561 0.000018012 7 6 -0.000331641 -0.000052775 0.000305337 8 6 -0.000256638 -0.000059265 0.000265894 9 6 -0.000170528 -0.000004762 0.000129155 10 6 -0.000156720 -0.000048982 0.000181609 11 8 0.001164951 0.000173209 -0.001280224 12 16 0.001464002 0.000119129 -0.001517011 13 8 0.000174781 0.000254758 0.000035751 14 1 -0.000027119 -0.000009814 0.000025514 15 1 -0.000054302 -0.000006314 0.000052535 16 1 -0.000010769 -0.000002305 0.000012887 17 1 -0.000008429 -0.000005091 0.000011438 18 1 0.000004923 -0.000003568 -0.000003301 19 1 -0.000019228 0.000001066 0.000013460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517011 RMS 0.000410405 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745088 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88303 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459051 -0.379079 1.837457 2 6 0 -0.078727 0.796146 1.453909 3 6 0 -1.103180 -1.653339 0.470229 4 6 0 -0.063593 -1.640276 1.326944 5 1 0 -1.495669 -2.587584 0.065909 6 1 0 0.300815 1.745017 1.835632 7 6 0 -1.763591 -0.416051 0.015541 8 6 0 -1.222366 0.871675 0.527463 9 6 0 -2.804830 -0.480872 -0.830787 10 6 0 -1.728910 2.065814 0.177211 11 8 0 0.950664 -0.728615 -1.641767 12 16 0 1.560139 0.365037 -0.993941 13 8 0 2.787267 0.604669 -0.340970 14 1 0 1.298047 -0.428835 2.532513 15 1 0 0.421777 -2.556070 1.660316 16 1 0 -2.565998 2.187154 -0.494559 17 1 0 -1.346045 3.005666 0.545302 18 1 0 -3.331419 0.385861 -1.202600 19 1 0 -3.198925 -1.410586 -1.215261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435901 2.831449 0.000000 4 C 1.457531 2.439774 1.347172 0.000000 5 H 3.440466 3.922231 1.091026 2.130363 0.000000 6 H 2.129982 1.090927 3.922289 3.442639 5.013054 7 C 2.874175 2.525290 1.474369 2.471538 2.188578 8 C 2.471363 1.473743 2.528473 2.879553 3.500600 9 C 4.216967 3.779186 2.441912 3.676194 2.637462 10 C 3.677103 2.442359 3.782789 4.222590 4.660569 11 O 3.531127 3.601076 3.087705 3.266969 3.515177 12 S 3.127765 2.977197 3.648411 3.470488 4.379408 13 O 3.336748 3.387059 4.570801 3.993634 5.357198 14 H 1.090639 2.135292 3.393865 2.185188 4.306876 15 H 2.184504 3.395653 2.134649 1.088761 2.493938 16 H 4.601605 3.452238 4.221378 4.922309 4.925226 17 H 4.047781 2.704374 4.665934 4.882665 5.615750 18 H 4.918815 4.219642 3.452787 4.602446 3.717589 19 H 4.874821 4.661520 2.700361 4.043003 2.434708 6 7 8 9 10 6 H 0.000000 7 C 3.499245 0.000000 8 C 2.189546 1.487692 0.000000 9 C 4.659335 1.343373 2.485643 0.000000 10 C 2.640654 2.487366 1.343589 2.942664 0.000000 11 O 4.316649 3.195551 3.462448 3.850039 4.277573 12 S 3.390682 3.560384 3.211493 4.449173 3.883566 13 O 3.495773 4.677529 4.111280 5.717505 4.774862 14 H 2.491134 3.963450 3.473332 5.305478 4.575280 15 H 4.306358 3.472866 3.966863 4.574170 5.309130 16 H 3.720738 2.771414 2.140177 2.699713 1.080146 17 H 2.442609 3.487569 2.137646 4.022141 1.079536 18 H 4.926589 2.141265 2.770783 1.080170 2.700769 19 H 5.613730 2.136389 3.486056 1.080509 4.023093 11 12 13 14 15 11 O 0.000000 12 S 1.409685 0.000000 13 O 2.615880 1.410544 0.000000 14 H 4.199424 3.624197 3.397471 0.000000 15 H 3.810915 4.107775 4.426168 2.460428 0.000000 16 H 4.710064 4.538116 5.584379 5.562141 6.005702 17 H 4.899285 4.217594 4.861536 4.768231 5.941495 18 H 4.446477 4.896051 6.182928 6.003895 5.562169 19 H 4.226829 5.084340 6.376530 5.935689 4.763461 16 17 18 19 16 H 0.000000 17 H 1.799877 0.000000 18 H 2.081309 3.722935 0.000000 19 H 3.723404 5.102551 1.801371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634710 0.7830102 0.7641347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5054856363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 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) = -0.113131185573E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 -0.000337298 -0.000092890 0.000332411 2 6 -0.000263156 -0.000070578 0.000274105 3 6 -0.000488840 -0.000064331 0.000468587 4 6 -0.000469328 -0.000079488 0.000464118 5 1 -0.000051746 -0.000000437 0.000054499 6 1 -0.000015683 -0.000006978 0.000016835 7 6 -0.000299587 -0.000044813 0.000273766 8 6 -0.000237625 -0.000051678 0.000244844 9 6 -0.000165454 -0.000003436 0.000127569 10 6 -0.000156032 -0.000042253 0.000179354 11 8 0.001072058 0.000137444 -0.001143272 12 16 0.001377948 0.000119791 -0.001432429 13 8 0.000147688 0.000222124 0.000028803 14 1 -0.000026597 -0.000008941 0.000025570 15 1 -0.000050034 -0.000005355 0.000047892 16 1 -0.000011065 -0.000001908 0.000013032 17 1 -0.000009329 -0.000004384 0.000012342 18 1 0.000002251 -0.000002933 -0.000000969 19 1 -0.000018170 0.000001045 0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432429 RMS 0.000379299 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032631 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18624 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452093 -0.380751 1.844325 2 6 0 -0.084145 0.794656 1.459587 3 6 0 -1.112804 -1.654608 0.479609 4 6 0 -0.073171 -1.641888 1.336187 5 1 0 -1.508099 -2.588934 0.078266 6 1 0 0.296994 1.743478 1.839749 7 6 0 -1.769487 -0.416836 0.021112 8 6 0 -1.227153 0.870617 0.532472 9 6 0 -2.808351 -0.480974 -0.828198 10 6 0 -1.732198 2.065020 0.180953 11 8 0 0.966788 -0.726902 -1.659042 12 16 0 1.570419 0.365967 -1.005149 13 8 0 2.790241 0.608179 -0.340102 14 1 0 1.291393 -0.430911 2.538914 15 1 0 0.409931 -2.558028 1.671941 16 1 0 -2.568815 2.186760 -0.491320 17 1 0 -1.348463 3.004728 0.548505 18 1 0 -3.331941 0.386216 -1.203163 19 1 0 -3.203354 -1.410513 -1.212136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.435993 2.831499 0.000000 4 C 1.457591 2.439691 1.347117 0.000000 5 H 3.440550 3.922291 1.091009 2.130323 0.000000 6 H 2.129889 1.090896 3.922307 3.442571 5.013080 7 C 2.874164 2.525331 1.474290 2.471368 2.188516 8 C 2.471183 1.473696 2.528365 2.879290 3.500533 9 C 4.216980 3.779218 2.441855 3.676071 2.637391 10 C 3.676918 2.442296 3.782654 4.222333 4.660478 11 O 3.557852 3.625664 3.123967 3.300016 3.551122 12 S 3.150832 2.999380 3.672453 3.494957 4.402556 13 O 3.349126 3.396432 4.585400 4.008974 5.373294 14 H 1.090594 2.135197 3.393867 2.185189 4.306855 15 H 2.184497 3.395540 2.134607 1.088775 2.493911 16 H 4.601438 3.452184 4.221229 4.922048 4.925119 17 H 4.047545 2.704254 4.665800 4.882402 5.615662 18 H 4.918774 4.219626 3.452717 4.602291 3.717523 19 H 4.874901 4.661582 2.700368 4.042961 2.434688 6 7 8 9 10 6 H 0.000000 7 C 3.499248 0.000000 8 C 2.189493 1.487666 0.000000 9 C 4.659324 1.343385 2.485641 0.000000 10 C 2.640571 2.487277 1.343590 2.942546 0.000000 11 O 4.335082 3.225873 3.488291 3.873301 4.297084 12 S 3.407725 3.580637 3.231928 4.463435 3.898833 13 O 3.500991 4.687456 4.119431 5.724398 4.779784 14 H 2.491110 3.963396 3.473162 5.305455 4.575123 15 H 4.306259 3.472722 3.966616 4.574078 5.308892 16 H 3.720651 2.771322 2.140196 2.699568 1.080139 17 H 2.442456 3.487478 2.137616 4.022027 1.079536 18 H 4.926525 2.141263 2.770778 1.080168 2.700618 19 H 5.613742 2.136416 3.486057 1.080500 4.022975 11 12 13 14 15 11 O 0.000000 12 S 1.409364 0.000000 13 O 2.616682 1.410291 0.000000 14 H 4.220878 3.643248 3.408077 0.000000 15 H 3.841687 4.130773 4.442866 2.460334 0.000000 16 H 4.727947 4.551105 5.588762 5.561989 6.005467 17 H 4.915151 4.230458 4.864354 4.768038 5.941239 18 H 4.463846 4.906399 6.186700 6.003837 5.562050 19 H 4.249368 5.097807 6.384258 5.935718 4.763457 16 17 18 19 16 H 0.000000 17 H 1.799880 0.000000 18 H 2.081115 3.722786 0.000000 19 H 3.723250 5.102435 1.801347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576505 0.7769799 0.7589424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0515705659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 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) = -0.115050620512E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320877 -0.000082936 0.000317425 2 6 -0.000249525 -0.000062866 0.000260283 3 6 -0.000433074 -0.000053985 0.000410242 4 6 -0.000429045 -0.000069916 0.000422173 5 1 -0.000044987 -0.000000586 0.000046098 6 1 -0.000015335 -0.000006303 0.000016613 7 6 -0.000271319 -0.000037519 0.000246513 8 6 -0.000221754 -0.000044575 0.000227985 9 6 -0.000158554 -0.000001641 0.000124128 10 6 -0.000153073 -0.000036047 0.000175101 11 8 0.000985701 0.000104279 -0.001021175 12 16 0.001299110 0.000118129 -0.001354095 13 8 0.000121882 0.000193082 0.000021411 14 1 -0.000025956 -0.000008062 0.000025464 15 1 -0.000045629 -0.000004564 0.000043218 16 1 -0.000010858 -0.000001535 0.000012691 17 1 -0.000009933 -0.000003733 0.000012931 18 1 0.000000139 -0.000002278 0.000000843 19 1 -0.000016914 0.000001056 0.000012151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354095 RMS 0.000351177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005473736 at pt 143 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48946 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444897 -0.382377 1.851460 2 6 0 -0.089772 0.793221 1.465501 3 6 0 -1.122064 -1.655763 0.488522 4 6 0 -0.082661 -1.643416 1.345307 5 1 0 -1.519767 -2.590113 0.089670 6 1 0 0.292846 1.741975 1.844252 7 6 0 -1.775305 -0.417541 0.026568 8 6 0 -1.232028 0.869632 0.537568 9 6 0 -2.811991 -0.481030 -0.825466 10 6 0 -1.735680 2.064288 0.184908 11 8 0 0.982913 -0.725539 -1.675813 12 16 0 1.580898 0.366922 -1.016719 13 8 0 2.793099 0.611537 -0.339244 14 1 0 1.284322 -0.432952 2.545798 15 1 0 0.398266 -2.559887 1.683315 16 1 0 -2.571767 2.186427 -0.487941 17 1 0 -1.351230 3.003841 0.552107 18 1 0 -3.332862 0.386579 -1.203230 19 1 0 -3.207808 -1.410389 -1.208974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439610 1.347068 0.000000 5 H 3.440626 3.922340 1.090991 2.130290 0.000000 6 H 2.129799 1.090864 3.922320 3.442503 5.013094 7 C 2.874154 2.525370 1.474217 2.471211 2.188458 8 C 2.471016 1.473651 2.528263 2.879045 3.500463 9 C 4.216987 3.779248 2.441805 3.675954 2.637337 10 C 3.676749 2.442241 3.782523 4.222093 4.660379 11 O 3.584533 3.650362 3.159207 3.332433 3.585663 12 S 3.174649 3.022298 3.696350 3.519666 4.425186 13 O 3.361712 3.406033 4.599385 4.023993 5.388446 14 H 1.090549 2.135106 3.393869 2.185188 4.306835 15 H 2.184490 3.395432 2.134567 1.088788 2.493887 16 H 4.601283 3.452137 4.221082 4.921802 4.925004 17 H 4.047328 2.704146 4.665669 4.882155 5.615566 18 H 4.918728 4.219610 3.452652 4.602143 3.717471 19 H 4.874969 4.661638 2.700376 4.042920 2.434688 6 7 8 9 10 6 H 0.000000 7 C 3.499247 0.000000 8 C 2.189440 1.487644 0.000000 9 C 4.659308 1.343395 2.485644 0.000000 10 C 2.640497 2.487190 1.343591 2.942438 0.000000 11 O 4.353812 3.255876 3.514198 3.896687 4.316962 12 S 3.425639 3.601101 3.252857 4.478065 3.914670 13 O 3.506681 4.697141 4.127598 5.731243 4.784878 14 H 2.491084 3.963341 3.473001 5.305423 4.574978 15 H 4.306162 3.472588 3.966384 4.573990 5.308667 16 H 3.720573 2.771231 2.140213 2.699436 1.080131 17 H 2.442320 3.487390 2.137585 4.021922 1.079537 18 H 4.926459 2.141260 2.770779 1.080165 2.700485 19 H 5.613748 2.136441 3.486059 1.080490 4.022865 11 12 13 14 15 11 O 0.000000 12 S 1.409064 0.000000 13 O 2.617434 1.410050 0.000000 14 H 4.242459 3.663234 3.419186 0.000000 15 H 3.871743 4.153915 4.459137 2.460249 0.000000 16 H 4.746191 4.564518 5.593225 5.561846 6.005243 17 H 4.931544 4.244046 4.867554 4.767859 5.940997 18 H 4.481746 4.917337 6.190676 6.003768 5.561935 19 H 4.271897 5.111507 6.391831 5.935733 4.763450 16 17 18 19 16 H 0.000000 17 H 1.799883 0.000000 18 H 2.080951 3.722652 0.000000 19 H 3.723107 5.102325 1.801323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519347 0.7710066 0.7536680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6009294962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816422013E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 -0.000305117 -0.000073445 0.000303732 2 6 -0.000239987 -0.000055474 0.000251529 3 6 -0.000382620 -0.000044832 0.000358604 4 6 -0.000390378 -0.000060871 0.000382097 5 1 -0.000038930 -0.000000732 0.000038775 6 1 -0.000015486 -0.000005533 0.000017081 7 6 -0.000246190 -0.000030805 0.000222862 8 6 -0.000208359 -0.000037921 0.000214446 9 6 -0.000150503 0.000000430 0.000119580 10 6 -0.000148557 -0.000030299 0.000169576 11 8 0.000906307 0.000073915 -0.000913373 12 16 0.001226724 0.000114240 -0.001281425 13 8 0.000097308 0.000167327 0.000013773 14 1 -0.000025282 -0.000007198 0.000025295 15 1 -0.000041227 -0.000003940 0.000038667 16 1 -0.000010297 -0.000001190 0.000012026 17 1 -0.000010317 -0.000003134 0.000013289 18 1 -0.000001548 -0.000001624 0.000002269 19 1 -0.000015541 0.000001087 0.000011199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281425 RMS 0.000325854 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006068879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79267 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437470 -0.383939 1.858873 2 6 0 -0.095676 0.791854 1.471746 3 6 0 -1.130927 -1.656797 0.496952 4 6 0 -0.091997 -1.644845 1.354247 5 1 0 -1.530635 -2.591123 0.100097 6 1 0 0.288228 1.740519 1.849322 7 6 0 -1.781039 -0.418160 0.031921 8 6 0 -1.237013 0.868727 0.542787 9 6 0 -2.815716 -0.481028 -0.822614 10 6 0 -1.739328 2.063628 0.189049 11 8 0 0.999010 -0.724551 -1.692084 12 16 0 1.591565 0.367878 -1.028649 13 8 0 2.795814 0.614742 -0.338407 14 1 0 1.276837 -0.434937 2.553181 15 1 0 0.386897 -2.561628 1.694327 16 1 0 -2.574771 2.186166 -0.484512 17 1 0 -1.354324 3.003018 0.556089 18 1 0 -3.334155 0.386965 -1.202822 19 1 0 -3.212224 -1.410200 -1.205834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457693 2.439533 1.347024 0.000000 5 H 3.440697 3.922380 1.090974 2.130261 0.000000 6 H 2.129715 1.090830 3.922329 3.442435 5.013100 7 C 2.874145 2.525407 1.474151 2.471066 2.188405 8 C 2.470860 1.473610 2.528167 2.878814 3.500392 9 C 4.216992 3.779277 2.441761 3.675845 2.637296 10 C 3.676594 2.442194 3.782396 4.221866 4.660275 11 O 3.611183 3.675275 3.193368 3.364130 3.618716 12 S 3.199211 3.046066 3.720045 3.544521 4.447234 13 O 3.374490 3.415953 4.612701 4.038596 5.402593 14 H 1.090505 2.135019 3.393870 2.185183 4.306815 15 H 2.184482 3.395329 2.134530 1.088800 2.493866 16 H 4.601140 3.452096 4.220939 4.921570 4.924884 17 H 4.047128 2.704046 4.665542 4.881921 5.615463 18 H 4.918681 4.219597 3.452594 4.602004 3.717430 19 H 4.875030 4.661690 2.700387 4.042882 2.434703 6 7 8 9 10 6 H 0.000000 7 C 3.499244 0.000000 8 C 2.189387 1.487625 0.000000 9 C 4.659290 1.343405 2.485651 0.000000 10 C 2.640433 2.487107 1.343592 2.942337 0.000000 11 O 4.373024 3.285536 3.540196 3.920130 4.337176 12 S 3.444641 3.621757 3.274312 4.493019 3.931056 13 O 3.513049 4.706550 4.135783 5.737981 4.790092 14 H 2.491059 3.963287 3.472847 5.305384 4.574843 15 H 4.306069 3.472463 3.966165 4.573906 5.308454 16 H 3.720503 2.771142 2.140230 2.699313 1.080123 17 H 2.442198 3.487305 2.137554 4.021823 1.079537 18 H 4.926393 2.141258 2.770785 1.080162 2.700366 19 H 5.613749 2.136462 3.486064 1.080480 4.022761 11 12 13 14 15 11 O 0.000000 12 S 1.408783 0.000000 13 O 2.618139 1.409819 0.000000 14 H 4.264193 3.684165 3.430800 0.000000 15 H 3.900937 4.177060 4.474842 2.460170 0.000000 16 H 4.764706 4.578277 5.597669 5.561712 6.005028 17 H 4.948458 4.258358 4.871101 4.767695 5.940767 18 H 4.500130 4.928836 6.194805 6.003693 5.561825 19 H 4.294305 5.125364 6.399167 5.935740 4.763444 16 17 18 19 16 H 0.000000 17 H 1.799885 0.000000 18 H 2.080807 3.722530 0.000000 19 H 3.722969 5.102221 1.801299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463087 0.7650942 0.7483301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1537789278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 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) = -0.118444796384E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290366 -0.000064512 0.000291552 2 6 -0.000233485 -0.000048383 0.000246435 3 6 -0.000336810 -0.000036691 0.000312718 4 6 -0.000353815 -0.000052394 0.000344490 5 1 -0.000033458 -0.000000860 0.000032350 6 1 -0.000015979 -0.000004707 0.000018004 7 6 -0.000223655 -0.000024595 0.000202208 8 6 -0.000196869 -0.000031694 0.000203475 9 6 -0.000141871 0.000002631 0.000114504 10 6 -0.000143069 -0.000024974 0.000163348 11 8 0.000834061 0.000046506 -0.000818994 12 16 0.001160089 0.000108243 -0.001213836 13 8 0.000073883 0.000144562 0.000006036 14 1 -0.000024639 -0.000006370 0.000025120 15 1 -0.000036939 -0.000003453 0.000034345 16 1 -0.000009487 -0.000000871 0.000011171 17 1 -0.000010553 -0.000002587 0.000013487 18 1 -0.000002916 -0.000000983 0.000003409 19 1 -0.000014121 0.000001131 0.000010178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213836 RMS 0.000303120 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006816392 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09588 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429817 -0.385417 1.866578 2 6 0 -0.101910 0.790567 1.478403 3 6 0 -1.139355 -1.657705 0.504876 4 6 0 -0.101119 -1.646159 1.362957 5 1 0 -1.540647 -2.591963 0.109514 6 1 0 0.283021 1.739122 1.855111 7 6 0 -1.786677 -0.418684 0.037174 8 6 0 -1.242120 0.867911 0.548161 9 6 0 -2.819498 -0.480958 -0.819661 10 6 0 -1.743113 2.063051 0.193354 11 8 0 1.015054 -0.723960 -1.707871 12 16 0 1.602404 0.368809 -1.040932 13 8 0 2.798356 0.617794 -0.337600 14 1 0 1.268934 -0.436844 2.561086 15 1 0 0.375927 -2.563233 1.704878 16 1 0 -2.577756 2.185989 -0.481113 17 1 0 -1.357729 3.002269 0.560433 18 1 0 -3.335804 0.387387 -1.201948 19 1 0 -3.216547 -1.409935 -1.202764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457737 2.439459 1.346986 0.000000 5 H 3.440763 3.922414 1.090956 2.130237 0.000000 6 H 2.129635 1.090796 3.922336 3.442369 5.013100 7 C 2.874138 2.525445 1.474091 2.470931 2.188357 8 C 2.470714 1.473570 2.528076 2.878597 3.500323 9 C 4.216996 3.779306 2.441723 3.675744 2.637265 10 C 3.676452 2.442154 3.782273 4.221653 4.660169 11 O 3.637828 3.700506 3.226392 3.395037 3.650196 12 S 3.224504 3.070768 3.743464 3.569421 4.468609 13 O 3.387448 3.426260 4.625281 4.052694 5.415662 14 H 1.090460 2.134937 3.393870 2.185177 4.306796 15 H 2.184475 3.395231 2.134494 1.088810 2.493846 16 H 4.601008 3.452060 4.220800 4.921349 4.924759 17 H 4.046943 2.703955 4.665418 4.881700 5.615355 18 H 4.918636 4.219587 3.452541 4.601874 3.717398 19 H 4.875086 4.661741 2.700398 4.042848 2.434728 6 7 8 9 10 6 H 0.000000 7 C 3.499239 0.000000 8 C 2.189333 1.487608 0.000000 9 C 4.659268 1.343414 2.485660 0.000000 10 C 2.640376 2.487026 1.343593 2.942241 0.000000 11 O 4.392891 3.314826 3.566310 3.943571 4.357702 12 S 3.464909 3.642572 3.296306 4.508245 3.947962 13 O 3.520266 4.715641 4.143980 5.744555 4.795375 14 H 2.491034 3.963233 3.472700 5.305343 4.574719 15 H 4.305979 3.472345 3.965957 4.573828 5.308252 16 H 3.720440 2.771055 2.140247 2.699196 1.080114 17 H 2.442087 3.487222 2.137522 4.021728 1.079537 18 H 4.926327 2.141254 2.770795 1.080157 2.700256 19 H 5.613745 2.136481 3.486070 1.080470 4.022659 11 12 13 14 15 11 O 0.000000 12 S 1.408521 0.000000 13 O 2.618800 1.409599 0.000000 14 H 4.286127 3.706050 3.442930 0.000000 15 H 3.929156 4.200070 4.489856 2.460098 0.000000 16 H 4.783410 4.592306 5.602000 5.561587 6.004823 17 H 4.965892 4.273390 4.874959 4.767543 5.940549 18 H 4.518962 4.940868 6.199041 6.003616 5.561722 19 H 4.316496 5.139300 6.406188 5.935740 4.763439 16 17 18 19 16 H 0.000000 17 H 1.799889 0.000000 18 H 2.080675 3.722416 0.000000 19 H 3.722835 5.102119 1.801275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407594 0.7592472 0.7429485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7104149534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 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) = -0.119950817733E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-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 -0.000276811 -0.000056207 0.000280884 2 6 -0.000229123 -0.000041621 0.000243814 3 6 -0.000295100 -0.000029417 0.000271794 4 6 -0.000319646 -0.000044467 0.000309710 5 1 -0.000028480 -0.000000942 0.000026691 6 1 -0.000016695 -0.000003878 0.000019182 7 6 -0.000203283 -0.000018850 0.000184054 8 6 -0.000186816 -0.000025873 0.000194452 9 6 -0.000133099 0.000004860 0.000109302 10 6 -0.000137059 -0.000020045 0.000156840 11 8 0.000768914 0.000022114 -0.000736955 12 16 0.001098465 0.000100317 -0.001150710 13 8 0.000051603 0.000124522 -0.000001649 14 1 -0.000024070 -0.000005593 0.000024965 15 1 -0.000032847 -0.000003067 0.000030319 16 1 -0.000008506 -0.000000580 0.000010237 17 1 -0.000010693 -0.000002095 0.000013572 18 1 -0.000004047 -0.000000369 0.000004345 19 1 -0.000012706 0.000001192 0.000009154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150710 RMS 0.000282739 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007702578 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39909 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421941 -0.386796 1.874587 2 6 0 -0.108517 0.789374 1.485535 3 6 0 -1.147304 -1.658477 0.512270 4 6 0 -0.109974 -1.647344 1.371398 5 1 0 -1.549746 -2.592632 0.117881 6 1 0 0.277127 1.737797 1.861744 7 6 0 -1.792202 -0.419105 0.042329 8 6 0 -1.247353 0.867194 0.553709 9 6 0 -2.823310 -0.480810 -0.816620 10 6 0 -1.747014 2.062567 0.197804 11 8 0 1.031023 -0.723778 -1.723197 12 16 0 1.613389 0.369685 -1.053546 13 8 0 2.800695 0.620693 -0.336832 14 1 0 1.260605 -0.438654 2.569541 15 1 0 0.365443 -2.564687 1.714892 16 1 0 -2.580658 2.185903 -0.477809 17 1 0 -1.361430 3.001607 0.565130 18 1 0 -3.337797 0.387856 -1.200613 19 1 0 -3.220728 -1.409586 -1.199800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.436311 2.831660 0.000000 4 C 1.457777 2.439390 1.346951 0.000000 5 H 3.440825 3.922446 1.090939 2.130216 0.000000 6 H 2.129560 1.090762 3.922341 3.442305 5.013096 7 C 2.874133 2.525482 1.474036 2.470807 2.188312 8 C 2.470577 1.473534 2.527992 2.878393 3.500255 9 C 4.217000 3.779337 2.441689 3.675652 2.637242 10 C 3.676322 2.442119 3.782157 4.221452 4.660062 11 O 3.664504 3.726143 3.258233 3.425108 3.680020 12 S 3.250504 3.096455 3.766516 3.594264 4.489207 13 O 3.400570 3.437003 4.637056 4.066206 5.427574 14 H 1.090416 2.134857 3.393871 2.185169 4.306777 15 H 2.184469 3.395138 2.134460 1.088819 2.493828 16 H 4.600886 3.452028 4.220666 4.921141 4.924634 17 H 4.046771 2.703869 4.665300 4.881491 5.615247 18 H 4.918595 4.219580 3.452493 4.601752 3.717373 19 H 4.875141 4.661792 2.700411 4.042818 2.434761 6 7 8 9 10 6 H 0.000000 7 C 3.499232 0.000000 8 C 2.189279 1.487594 0.000000 9 C 4.659246 1.343423 2.485671 0.000000 10 C 2.640326 2.486948 1.343594 2.942149 0.000000 11 O 4.413560 3.343727 3.592560 3.966964 4.378521 12 S 3.486580 3.663493 3.318829 4.523691 3.965354 13 O 3.528463 4.724368 4.152170 5.750908 4.800676 14 H 2.491012 3.963182 3.472559 5.305302 4.574605 15 H 4.305894 3.472236 3.965761 4.573756 5.308060 16 H 3.720383 2.770970 2.140263 2.699080 1.080105 17 H 2.441986 3.487141 2.137489 4.021636 1.079537 18 H 4.926261 2.141251 2.770807 1.080152 2.700151 19 H 5.613739 2.136498 3.486077 1.080459 4.022559 11 12 13 14 15 11 O 0.000000 12 S 1.408277 0.000000 13 O 2.619418 1.409390 0.000000 14 H 4.308318 3.728890 3.455589 0.000000 15 H 3.956311 4.222814 4.504072 2.460031 0.000000 16 H 4.802237 4.606534 5.606132 5.561470 6.004628 17 H 4.983850 4.289134 4.879095 4.767402 5.940342 18 H 4.538217 4.953403 6.203339 6.003539 5.561625 19 H 4.338394 5.153240 6.412822 5.935738 4.763435 16 17 18 19 16 H 0.000000 17 H 1.799892 0.000000 18 H 2.080548 3.722307 0.000000 19 H 3.722701 5.102018 1.801251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352759 0.7534717 0.7375437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2712142417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 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) = -0.121348256914E-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=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264474 -0.000048562 0.000271540 2 6 -0.000226152 -0.000035235 0.000242683 3 6 -0.000257072 -0.000022887 0.000235230 4 6 -0.000287998 -0.000037053 0.000277864 5 1 -0.000023925 -0.000000941 0.000021704 6 1 -0.000017546 -0.000003111 0.000020448 7 6 -0.000184746 -0.000013550 0.000168004 8 6 -0.000177827 -0.000020458 0.000186863 9 6 -0.000124505 0.000007051 0.000104235 10 6 -0.000130842 -0.000015496 0.000150331 11 8 0.000710613 0.000000721 -0.000666042 12 16 0.001041153 0.000090701 -0.001091297 13 8 0.000030436 0.000106949 -0.000009202 14 1 -0.000023600 -0.000004882 0.000024825 15 1 -0.000029003 -0.000002736 0.000026622 16 1 -0.000007412 -0.000000320 0.000009312 17 1 -0.000010775 -0.000001661 0.000013573 18 1 -0.000004990 0.000000196 0.000005130 19 1 -0.000011337 0.000001275 0.000008178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091297 RMS 0.000264445 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008711765 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70229 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413846 -0.388060 1.882912 2 6 0 -0.115524 0.788284 1.493185 3 6 0 -1.154735 -1.659108 0.519110 4 6 0 -0.118516 -1.648389 1.379535 5 1 0 -1.557874 -2.593127 0.125159 6 1 0 0.270479 1.736555 1.869309 7 6 0 -1.797597 -0.419417 0.047383 8 6 0 -1.252712 0.866585 0.559443 9 6 0 -2.827134 -0.480578 -0.813501 10 6 0 -1.751007 2.062184 0.202382 11 8 0 1.046906 -0.724013 -1.738097 12 16 0 1.624491 0.370476 -1.066461 13 8 0 2.802800 0.623444 -0.336111 14 1 0 1.251843 -0.440350 2.578570 15 1 0 0.355517 -2.565977 1.724310 16 1 0 -2.583430 2.185918 -0.474648 17 1 0 -1.365416 3.001041 0.570169 18 1 0 -3.340127 0.388381 -1.198814 19 1 0 -3.224730 -1.409146 -1.196968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 H 3.440886 3.922475 1.090922 2.130198 0.000000 6 H 2.129491 1.090727 3.922346 3.442244 5.013091 7 C 2.874131 2.525521 1.473985 2.470691 2.188272 8 C 2.470449 1.473500 2.527914 2.878201 3.500190 9 C 4.217007 3.779370 2.441660 3.675568 2.637227 10 C 3.676203 2.442089 3.782046 4.221264 4.659955 11 O 3.691251 3.752262 3.288861 3.454317 3.708124 12 S 3.277170 3.123141 3.789108 3.618948 4.508918 13 O 3.413841 3.448205 4.647959 4.079063 5.438251 14 H 1.090373 2.134782 3.393871 2.185160 4.306760 15 H 2.184463 3.395051 2.134427 1.088828 2.493810 16 H 4.600773 3.452000 4.220539 4.920945 4.924511 17 H 4.046612 2.703789 4.665188 4.881293 5.615139 18 H 4.918557 4.219578 3.452450 4.601640 3.717353 19 H 4.875194 4.661844 2.700424 4.042793 2.434798 6 7 8 9 10 6 H 0.000000 7 C 3.499224 0.000000 8 C 2.189225 1.487583 0.000000 9 C 4.659222 1.343431 2.485684 0.000000 10 C 2.640281 2.486873 1.343596 2.942058 0.000000 11 O 4.435156 3.372227 3.618968 3.990278 4.399621 12 S 3.509739 3.684462 3.341853 4.539299 3.983192 13 O 3.537732 4.732682 4.160326 5.756989 4.805945 14 H 2.490993 3.963133 3.472426 5.305263 4.574500 15 H 4.305815 3.472133 3.965576 4.573690 5.307880 16 H 3.720330 2.770888 2.140279 2.698965 1.080096 17 H 2.441892 3.487064 2.137456 4.021546 1.079537 18 H 4.926197 2.141248 2.770820 1.080147 2.700050 19 H 5.613731 2.136512 3.486085 1.080449 4.022459 11 12 13 14 15 11 O 0.000000 12 S 1.408050 0.000000 13 O 2.619994 1.409190 0.000000 14 H 4.330828 3.752673 3.468788 0.000000 15 H 3.982350 4.245168 4.517404 2.459969 0.000000 16 H 4.821134 4.620894 5.609990 5.561361 6.004443 17 H 5.002341 4.305574 4.883475 4.767272 5.940146 18 H 4.557883 4.966413 6.207661 6.003466 5.561535 19 H 4.359943 5.167110 6.419005 5.935736 4.763434 16 17 18 19 16 H 0.000000 17 H 1.799896 0.000000 18 H 2.080420 3.722200 0.000000 19 H 3.722566 5.101918 1.801228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298507 0.7477746 0.7321352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8366150195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 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) = -0.122649403232E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-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 -0.000253248 -0.000041608 0.000263197 2 6 -0.000223941 -0.000029278 0.000242224 3 6 -0.000222405 -0.000017005 0.000202531 4 6 -0.000258875 -0.000030095 0.000248922 5 1 -0.000019739 -0.000000816 0.000017325 6 1 -0.000018466 -0.000002467 0.000021665 7 6 -0.000167797 -0.000008690 0.000153733 8 6 -0.000169610 -0.000015444 0.000180287 9 6 -0.000116298 0.000009156 0.000099442 10 6 -0.000124630 -0.000011316 0.000143987 11 8 0.000658749 -0.000017758 -0.000604980 12 16 0.000987338 0.000079659 -0.001034790 13 8 0.000010478 0.000091626 -0.000016524 14 1 -0.000023230 -0.000004248 0.000024665 15 1 -0.000025438 -0.000002418 0.000023261 16 1 -0.000006244 -0.000000091 0.000008462 17 1 -0.000010822 -0.000001289 0.000013507 18 1 -0.000005781 0.000000690 0.000005811 19 1 -0.000010038 0.000001390 0.000007274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034790 RMS 0.000247948 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009811570 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00550 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405539 -0.389199 1.891556 2 6 0 -0.122945 0.787309 1.501377 3 6 0 -1.161612 -1.659590 0.525376 4 6 0 -0.126709 -1.649283 1.387345 5 1 0 -1.564984 -2.593446 0.131320 6 1 0 0.263031 1.735410 1.877858 7 6 0 -1.802843 -0.419612 0.052330 8 6 0 -1.258192 0.866089 0.565367 9 6 0 -2.830951 -0.480254 -0.810309 10 6 0 -1.755074 2.061911 0.207075 11 8 0 1.062698 -0.724665 -1.752614 12 16 0 1.635674 0.371153 -1.079637 13 8 0 2.804643 0.626054 -0.335445 14 1 0 1.242645 -0.441918 2.588186 15 1 0 0.346205 -2.567094 1.733089 16 1 0 -2.586032 2.186041 -0.471665 17 1 0 -1.369673 3.000579 0.575540 18 1 0 -3.342787 0.388968 -1.196548 19 1 0 -3.228527 -1.408609 -1.194283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.436454 2.831736 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 H 3.440944 3.922504 1.090905 2.130183 0.000000 6 H 2.129426 1.090692 3.922351 3.442186 5.013085 7 C 2.874131 2.525560 1.473939 2.470584 2.188235 8 C 2.470330 1.473468 2.527842 2.878020 3.500129 9 C 4.217017 3.779405 2.441635 3.675492 2.637218 10 C 3.676093 2.442063 3.781942 4.221086 4.659852 11 O 3.718114 3.778925 3.318264 3.482664 3.734470 12 S 3.304444 3.150803 3.811140 3.643371 4.527634 13 O 3.427240 3.459869 4.657935 4.091208 5.447631 14 H 1.090329 2.134710 3.393871 2.185149 4.306743 15 H 2.184458 3.394969 2.134396 1.088836 2.493793 16 H 4.600671 3.451977 4.220420 4.920762 4.924390 17 H 4.046464 2.703714 4.665082 4.881107 5.615033 18 H 4.918524 4.219581 3.452411 4.601536 3.717339 19 H 4.875248 4.661897 2.700437 4.042772 2.434839 6 7 8 9 10 6 H 0.000000 7 C 3.499215 0.000000 8 C 2.189171 1.487575 0.000000 9 C 4.659198 1.343439 2.485698 0.000000 10 C 2.640240 2.486801 1.343597 2.941969 0.000000 11 O 4.457775 3.400325 3.645554 4.013499 4.420998 12 S 3.534420 3.705409 3.365332 4.555015 4.001432 13 O 3.548123 4.740539 4.168417 5.762753 4.811136 14 H 2.490976 3.963087 3.472300 5.305225 4.574403 15 H 4.305742 3.472037 3.965402 4.573630 5.307709 16 H 3.720280 2.770809 2.140296 2.698850 1.080087 17 H 2.441804 3.486989 2.137423 4.021456 1.079537 18 H 4.926135 2.141244 2.770835 1.080141 2.699950 19 H 5.613723 2.136524 3.486092 1.080438 4.022360 11 12 13 14 15 11 O 0.000000 12 S 1.407840 0.000000 13 O 2.620530 1.409001 0.000000 14 H 4.353719 3.777364 3.482531 0.000000 15 H 4.007248 4.267019 4.529784 2.459912 0.000000 16 H 4.840069 4.635326 5.613510 5.561261 6.004269 17 H 5.021371 4.322685 4.888065 4.767151 5.939961 18 H 4.577957 4.979866 6.211973 6.003396 5.561451 19 H 4.381110 5.180844 6.424686 5.935734 4.763434 16 17 18 19 16 H 0.000000 17 H 1.799901 0.000000 18 H 2.080290 3.722095 0.000000 19 H 3.722430 5.101819 1.801206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244804 0.7421634 0.7267409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4070808941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 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) = -0.123864912066E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 -0.000242940 -0.000035365 0.000255452 2 6 -0.000221960 -0.000023793 0.000241746 3 6 -0.000190865 -0.000011687 0.000173319 4 6 -0.000232171 -0.000023531 0.000222712 5 1 -0.000015884 -0.000000530 0.000013510 6 1 -0.000019400 -0.000001993 0.000022725 7 6 -0.000152254 -0.000004269 0.000140971 8 6 -0.000161921 -0.000010835 0.000174375 9 6 -0.000108607 0.000011142 0.000094984 10 6 -0.000118560 -0.000007490 0.000137894 11 8 0.000612802 -0.000033449 -0.000552480 12 16 0.000936192 0.000067467 -0.000980304 13 8 -0.000008171 0.000078350 -0.000023558 14 1 -0.000022951 -0.000003702 0.000024444 15 1 -0.000022166 -0.000002074 0.000020226 16 1 -0.000005039 0.000000107 0.000007733 17 1 -0.000010845 -0.000000981 0.000013378 18 1 -0.000006435 0.000001093 0.000006411 19 1 -0.000008826 0.000001541 0.000006462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980304 RMS 0.000232943 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010972355 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30870 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397033 -0.390202 1.900513 2 6 0 -0.130779 0.786456 1.510114 3 6 0 -1.167911 -1.659920 0.531057 4 6 0 -0.134524 -1.650019 1.394811 5 1 0 -1.571045 -2.593585 0.136354 6 1 0 0.254766 1.734367 1.887411 7 6 0 -1.807927 -0.419685 0.057167 8 6 0 -1.263783 0.865715 0.571476 9 6 0 -2.834750 -0.479835 -0.807046 10 6 0 -1.759200 2.061752 0.211872 11 8 0 1.078408 -0.725726 -1.766798 12 16 0 1.646902 0.371686 -1.093022 13 8 0 2.806198 0.628532 -0.334841 14 1 0 1.233016 -0.443347 2.598390 15 1 0 0.337545 -2.568028 1.741206 16 1 0 -2.588442 2.186276 -0.468876 17 1 0 -1.374188 3.000229 0.581233 18 1 0 -3.345776 0.389622 -1.193814 19 1 0 -3.232102 -1.407972 -1.191750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831775 0.000000 4 C 1.457884 2.439204 1.346869 0.000000 5 H 3.441001 3.922533 1.090889 2.130170 0.000000 6 H 2.129368 1.090658 3.922358 3.442132 5.013079 7 C 2.874133 2.525600 1.473898 2.470484 2.188202 8 C 2.470218 1.473439 2.527777 2.877850 3.500071 9 C 4.217029 3.779442 2.441613 3.675422 2.637214 10 C 3.675993 2.442041 3.781844 4.220919 4.659751 11 O 3.745132 3.806176 3.346461 3.510170 3.759054 12 S 3.332251 3.179387 3.832522 3.667435 4.545259 13 O 3.440742 3.471978 4.666941 4.102601 5.455669 14 H 1.090287 2.134642 3.393872 2.185137 4.306728 15 H 2.184455 3.394892 2.134366 1.088843 2.493776 16 H 4.600576 3.451956 4.220308 4.920589 4.924274 17 H 4.046325 2.703642 4.664982 4.880931 5.614929 18 H 4.918496 4.219586 3.452375 4.601440 3.717330 19 H 4.875302 4.661951 2.700450 4.042756 2.434882 6 7 8 9 10 6 H 0.000000 7 C 3.499206 0.000000 8 C 2.189118 1.487568 0.000000 9 C 4.659174 1.343447 2.485712 0.000000 10 C 2.640203 2.486733 1.343599 2.941882 0.000000 11 O 4.481483 3.428038 3.672339 4.036632 4.442656 12 S 3.560607 3.726265 3.389205 4.570785 4.020025 13 O 3.559646 4.747903 4.176412 5.768167 4.816209 14 H 2.490965 3.963043 3.472180 5.305191 4.574314 15 H 4.305675 3.471947 3.965238 4.573576 5.307548 16 H 3.720234 2.770732 2.140312 2.698735 1.080077 17 H 2.441721 3.486917 2.137390 4.021369 1.079537 18 H 4.926073 2.141240 2.770849 1.080134 2.699851 19 H 5.613713 2.136534 3.486100 1.080428 4.022261 11 12 13 14 15 11 O 0.000000 12 S 1.407647 0.000000 13 O 2.621026 1.408821 0.000000 14 H 4.377043 3.802908 3.496809 0.000000 15 H 4.031010 4.288261 4.541169 2.459858 0.000000 16 H 4.859027 4.649777 5.616642 5.561167 6.004104 17 H 5.040954 4.340433 4.892828 4.767039 5.939786 18 H 4.598447 4.993727 6.216245 6.003331 5.561374 19 H 4.401890 5.194382 6.429830 5.935735 4.763438 16 17 18 19 16 H 0.000000 17 H 1.799906 0.000000 18 H 2.080158 3.721991 0.000000 19 H 3.722292 5.101720 1.801185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191661 0.7366451 0.7213763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9830554777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 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) = -0.125003709607E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233283 -0.000029834 0.000247867 2 6 -0.000219771 -0.000018811 0.000240695 3 6 -0.000162262 -0.000006865 0.000147268 4 6 -0.000207735 -0.000017316 0.000199001 5 1 -0.000012337 -0.000000057 0.000010228 6 1 -0.000020299 -0.000001721 0.000023542 7 6 -0.000137977 -0.000000295 0.000129495 8 6 -0.000154573 -0.000006630 0.000168829 9 6 -0.000101483 0.000012984 0.000090853 10 6 -0.000112702 -0.000004007 0.000132071 11 8 0.000572186 -0.000046518 -0.000507292 12 16 0.000886888 0.000054410 -0.000926940 13 8 -0.000025379 0.000066931 -0.000030269 14 1 -0.000022737 -0.000003247 0.000024117 15 1 -0.000019185 -0.000001679 0.000017499 16 1 -0.000003825 0.000000276 0.000007148 17 1 -0.000010852 -0.000000739 0.000013189 18 1 -0.000006961 0.000001387 0.000006951 19 1 -0.000007712 0.000001730 0.000005748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926940 RMS 0.000219123 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012169368 at pt 143 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61190 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388342 -0.391065 1.909768 2 6 0 -0.139015 0.785728 1.519380 3 6 0 -1.173618 -1.660091 0.536152 4 6 0 -0.141943 -1.650591 1.401921 5 1 0 -1.576046 -2.593543 0.140266 6 1 0 0.245691 1.733434 1.897953 7 6 0 -1.812839 -0.419634 0.061891 8 6 0 -1.269476 0.865464 0.577764 9 6 0 -2.838526 -0.479317 -0.803714 10 6 0 -1.763373 2.061713 0.216767 11 8 0 1.094055 -0.727186 -1.780707 12 16 0 1.658134 0.372049 -1.106561 13 8 0 2.807448 0.630894 -0.334306 14 1 0 1.222971 -0.444632 2.609166 15 1 0 0.329560 -2.568774 1.748648 16 1 0 -2.590647 2.186628 -0.466286 17 1 0 -1.378950 2.999995 0.587235 18 1 0 -3.349088 0.390345 -1.190613 19 1 0 -3.235449 -1.407232 -1.189367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439150 1.346848 0.000000 5 H 3.441056 3.922561 1.090874 2.130160 0.000000 6 H 2.129315 1.090625 3.922366 3.442082 5.013075 7 C 2.874137 2.525640 1.473860 2.470391 2.188172 8 C 2.470114 1.473412 2.527717 2.877690 3.500018 9 C 4.217043 3.779479 2.441595 3.675360 2.637216 10 C 3.675901 2.442023 3.781751 4.220761 4.659652 11 O 3.772349 3.834051 3.373498 3.536876 3.781913 12 S 3.360499 3.208807 3.853170 3.691048 4.561714 13 O 3.454322 3.484504 4.674953 4.113218 5.462347 14 H 1.090245 2.134579 3.393872 2.185125 4.306714 15 H 2.184452 3.394821 2.134337 1.088851 2.493760 16 H 4.600490 3.451940 4.220202 4.920427 4.924161 17 H 4.046196 2.703574 4.664887 4.880763 5.614828 18 H 4.918470 4.219593 3.452344 4.601351 3.717326 19 H 4.875356 4.662004 2.700463 4.042743 2.434929 6 7 8 9 10 6 H 0.000000 7 C 3.499196 0.000000 8 C 2.189065 1.487564 0.000000 9 C 4.659149 1.343453 2.485726 0.000000 10 C 2.640170 2.486668 1.343601 2.941796 0.000000 11 O 4.506319 3.455400 3.699352 4.059699 4.464612 12 S 3.588240 3.746958 3.413402 4.586556 4.038920 13 O 3.572278 4.754748 4.184280 5.773208 4.821133 14 H 2.490957 3.963002 3.472066 5.305159 4.574232 15 H 4.305615 3.471862 3.965083 4.573527 5.307395 16 H 3.720192 2.770660 2.140328 2.698623 1.080068 17 H 2.441643 3.486848 2.137357 4.021282 1.079538 18 H 4.926010 2.141236 2.770863 1.080128 2.699756 19 H 5.613703 2.136542 3.486108 1.080417 4.022163 11 12 13 14 15 11 O 0.000000 12 S 1.407471 0.000000 13 O 2.621483 1.408652 0.000000 14 H 4.400846 3.829225 3.511602 0.000000 15 H 4.053671 4.308801 4.551538 2.459808 0.000000 16 H 4.878017 4.664203 5.619355 5.561081 6.003948 17 H 5.061105 4.358775 4.897734 4.766933 5.939619 18 H 4.619374 5.007961 6.220455 6.003269 5.561304 19 H 4.422302 5.207672 6.434414 5.935736 4.763444 16 17 18 19 16 H 0.000000 17 H 1.799911 0.000000 18 H 2.080028 3.721889 0.000000 19 H 3.722156 5.101622 1.801166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139125 0.7312260 0.7160536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5649176396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126072982139E-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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 -0.000223995 -0.000025007 0.000240037 2 6 -0.000217015 -0.000014344 0.000238631 3 6 -0.000136451 -0.000002481 0.000124107 4 6 -0.000185373 -0.000011418 0.000177519 5 1 -0.000009083 0.000000610 0.000007446 6 1 -0.000021120 -0.000001661 0.000024061 7 6 -0.000124866 0.000003238 0.000119113 8 6 -0.000147412 -0.000002832 0.000163400 9 6 -0.000094931 0.000014663 0.000087010 10 6 -0.000107094 -0.000000851 0.000126506 11 8 0.000536281 -0.000057172 -0.000468257 12 16 0.000838621 0.000040792 -0.000873858 13 8 -0.000040988 0.000057185 -0.000036625 14 1 -0.000022552 -0.000002883 0.000023637 15 1 -0.000016485 -0.000001218 0.000015050 16 1 -0.000002635 0.000000421 0.000006716 17 1 -0.000010842 -0.000000560 0.000012938 18 1 -0.000007355 0.000001564 0.000007433 19 1 -0.000006705 0.000001954 0.000005136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873858 RMS 0.000206196 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013386432 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91510 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379486 -0.391785 1.919296 2 6 0 -0.147632 0.785127 1.529147 3 6 0 -1.178730 -1.660102 0.540667 4 6 0 -0.148956 -1.650996 1.408670 5 1 0 -1.579995 -2.593316 0.143083 6 1 0 0.235830 1.732610 1.909445 7 6 0 -1.817575 -0.419456 0.066500 8 6 0 -1.275260 0.865341 0.584217 9 6 0 -2.842278 -0.478700 -0.800309 10 6 0 -1.767588 2.061795 0.221755 11 8 0 1.109674 -0.729030 -1.794405 12 16 0 1.669331 0.372217 -1.120191 13 8 0 2.808378 0.633156 -0.333848 14 1 0 1.212533 -0.445770 2.620482 15 1 0 0.322258 -2.569328 1.755418 16 1 0 -2.592649 2.187100 -0.463882 17 1 0 -1.383945 2.999879 0.593535 18 1 0 -3.352721 0.391139 -1.186952 19 1 0 -3.238573 -1.406387 -1.187123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436655 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 H 3.441111 3.922591 1.090860 2.130153 0.000000 6 H 2.129269 1.090593 3.922375 3.442037 5.013072 7 C 2.874143 2.525681 1.473825 2.470303 2.188145 8 C 2.470017 1.473387 2.527662 2.877539 3.499967 9 C 4.217057 3.779515 2.441581 3.675302 2.637224 10 C 3.675816 2.442009 3.781663 4.220610 4.659554 11 O 3.799800 3.862575 3.399448 3.562844 3.803122 12 S 3.389083 3.238957 3.873012 3.714121 4.576939 13 O 3.467950 3.497405 4.681969 4.123050 5.467669 14 H 1.090204 2.134519 3.393873 2.185112 4.306702 15 H 2.184451 3.394756 2.134310 1.088858 2.493746 16 H 4.600410 3.451927 4.220101 4.920271 4.924049 17 H 4.046074 2.703510 4.664797 4.880602 5.614728 18 H 4.918446 4.219598 3.452316 4.601268 3.717327 19 H 4.875409 4.662057 2.700478 4.042735 2.434980 6 7 8 9 10 6 H 0.000000 7 C 3.499186 0.000000 8 C 2.189012 1.487561 0.000000 9 C 4.659120 1.343460 2.485740 0.000000 10 C 2.640141 2.486605 1.343603 2.941715 0.000000 11 O 4.532303 3.482468 3.726629 4.082745 4.486896 12 S 3.617221 3.767425 3.437847 4.602281 4.058067 13 O 3.585967 4.761061 4.191998 5.777864 4.825885 14 H 2.490956 3.962963 3.471959 5.305129 4.574155 15 H 4.305562 3.471783 3.964937 4.573484 5.307248 16 H 3.720153 2.770592 2.140345 2.698516 1.080058 17 H 2.441570 3.486782 2.137324 4.021199 1.079539 18 H 4.925943 2.141233 2.770875 1.080122 2.699665 19 H 5.613690 2.136549 3.486115 1.080407 4.022067 11 12 13 14 15 11 O 0.000000 12 S 1.407311 0.000000 13 O 2.621902 1.408493 0.000000 14 H 4.425160 3.856216 3.526877 0.000000 15 H 4.075286 4.328558 4.560890 2.459761 0.000000 16 H 4.897071 4.678570 5.621632 5.561000 6.003798 17 H 5.081845 4.377666 4.902753 4.766835 5.939459 18 H 4.640769 5.022531 6.224588 6.003209 5.561238 19 H 4.442393 5.220674 6.438434 5.935739 4.763454 16 17 18 19 16 H 0.000000 17 H 1.799918 0.000000 18 H 2.079908 3.721792 0.000000 19 H 3.722022 5.101526 1.801147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087283 0.7259099 0.7107821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1529451337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078265448E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214804 -0.000020853 0.000231618 2 6 -0.000213412 -0.000010387 0.000235235 3 6 -0.000113295 0.000001512 0.000103587 4 6 -0.000164887 -0.000005827 0.000157984 5 1 -0.000006121 0.000001458 0.000005135 6 1 -0.000021818 -0.000001803 0.000024248 7 6 -0.000112819 0.000006335 0.000109645 8 6 -0.000140331 0.000000558 0.000157894 9 6 -0.000088936 0.000016168 0.000083403 10 6 -0.000101749 0.000001997 0.000121164 11 8 0.000504498 -0.000065577 -0.000434281 12 16 0.000790682 0.000026847 -0.000820395 13 8 -0.000054858 0.000048934 -0.000042610 14 1 -0.000022364 -0.000002606 0.000022979 15 1 -0.000014051 -0.000000688 0.000012858 16 1 -0.000001500 0.000000544 0.000006429 17 1 -0.000010809 -0.000000438 0.000012628 18 1 -0.000007624 0.000001617 0.000007864 19 1 -0.000005801 0.000002209 0.000004616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820395 RMS 0.000193905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014621376 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21830 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370487 -0.392360 1.929066 2 6 0 -0.156605 0.784653 1.539373 3 6 0 -1.183257 -1.659947 0.544617 4 6 0 -0.155561 -1.651231 1.415056 5 1 0 -1.582918 -2.592900 0.144844 6 1 0 0.225221 1.731894 1.921826 7 6 0 -1.822135 -0.419148 0.070996 8 6 0 -1.281125 0.865345 0.590823 9 6 0 -2.846008 -0.477981 -0.796830 10 6 0 -1.771842 2.062001 0.226838 11 8 0 1.125310 -0.731240 -1.807957 12 16 0 1.680452 0.372168 -1.133847 13 8 0 2.808983 0.635336 -0.333477 14 1 0 1.201733 -0.446762 2.632291 15 1 0 0.315638 -2.569686 1.761523 16 1 0 -2.594461 2.187696 -0.461641 17 1 0 -1.389164 2.999883 0.600122 18 1 0 -3.356670 0.392004 -1.182836 19 1 0 -3.241487 -1.405438 -1.185004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439054 1.346811 0.000000 5 H 3.441164 3.922620 1.090847 2.130147 0.000000 6 H 2.129228 1.090563 3.922385 3.441997 5.013071 7 C 2.874149 2.525720 1.473793 2.470222 2.188122 8 C 2.469927 1.473365 2.527611 2.877396 3.499920 9 C 4.217070 3.779548 2.441570 3.675250 2.637239 10 C 3.675737 2.441999 3.781576 4.220464 4.659454 11 O 3.827524 3.891768 3.424411 3.588151 3.822788 12 S 3.417886 3.269713 3.891987 3.736574 4.590889 13 O 3.481598 3.510637 4.688002 4.132103 5.471663 14 H 1.090163 2.134464 3.393874 2.185098 4.306690 15 H 2.184451 3.394695 2.134284 1.088865 2.493732 16 H 4.600335 3.451917 4.220002 4.920120 4.923936 17 H 4.045959 2.703450 4.664708 4.880446 5.614627 18 H 4.918420 4.219599 3.452292 4.601190 3.717336 19 H 4.875460 4.662105 2.700495 4.042730 2.435038 6 7 8 9 10 6 H 0.000000 7 C 3.499174 0.000000 8 C 2.188962 1.487560 0.000000 9 C 4.659087 1.343465 2.485753 0.000000 10 C 2.640117 2.486546 1.343604 2.941638 0.000000 11 O 4.559438 3.509317 3.754219 4.105836 4.509554 12 S 3.647422 3.787604 3.462462 4.617919 4.077417 13 O 3.600647 4.766843 4.199549 5.782136 4.830453 14 H 2.490959 3.962925 3.471858 5.305097 4.574084 15 H 4.305516 3.471709 3.964798 4.573445 5.307104 16 H 3.720118 2.770528 2.140361 2.698419 1.080048 17 H 2.441503 3.486719 2.137291 4.021120 1.079540 18 H 4.925868 2.141229 2.770886 1.080116 2.699583 19 H 5.613672 2.136554 3.486121 1.080398 4.021975 11 12 13 14 15 11 O 0.000000 12 S 1.407166 0.000000 13 O 2.622285 1.408344 0.000000 14 H 4.450009 3.883763 3.542594 0.000000 15 H 4.095930 4.347457 4.569241 2.459717 0.000000 16 H 4.916244 4.692854 5.623473 5.560924 6.003650 17 H 5.103206 4.397054 4.907864 4.766741 5.939301 18 H 4.662682 5.037399 6.228635 6.003146 5.561178 19 H 4.462234 5.233352 6.441897 5.935740 4.763468 16 17 18 19 16 H 0.000000 17 H 1.799924 0.000000 18 H 2.079807 3.721700 0.000000 19 H 3.721896 5.101434 1.801130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036242 0.7206989 0.7055683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7473001139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128023633147E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205474 -0.000017326 0.000222356 2 6 -0.000208773 -0.000006925 0.000230317 3 6 -0.000092658 0.000005149 0.000085477 4 6 -0.000146087 -0.000000546 0.000140138 5 1 -0.000003451 0.000002465 0.000003259 6 1 -0.000022360 -0.000002125 0.000024095 7 6 -0.000101773 0.000009006 0.000100952 8 6 -0.000133258 0.000003543 0.000152165 9 6 -0.000083446 0.000017489 0.000079967 10 6 -0.000096660 0.000004556 0.000116002 11 8 0.000476286 -0.000071903 -0.000404379 12 16 0.000742484 0.000012803 -0.000766119 13 8 -0.000066858 0.000041995 -0.000048203 14 1 -0.000022136 -0.000002406 0.000022124 15 1 -0.000011863 -0.000000094 0.000010894 16 1 -0.000000449 0.000000648 0.000006274 17 1 -0.000010749 -0.000000368 0.000012257 18 1 -0.000007769 0.000001551 0.000008243 19 1 -0.000005004 0.000002487 0.000004182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766119 RMS 0.000182040 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015879424 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52151 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361368 -0.392794 1.939038 2 6 0 -0.165901 0.784304 1.550012 3 6 0 -1.187216 -1.659625 0.548024 4 6 0 -0.161758 -1.651293 1.421078 5 1 0 -1.584853 -2.592289 0.145603 6 1 0 0.213913 1.731285 1.935024 7 6 0 -1.826526 -0.418709 0.075383 8 6 0 -1.287063 0.865479 0.597567 9 6 0 -2.849725 -0.477160 -0.793271 10 6 0 -1.776137 2.062332 0.232017 11 8 0 1.141025 -0.733804 -1.821435 12 16 0 1.691456 0.371881 -1.147462 13 8 0 2.809263 0.637457 -0.333205 14 1 0 1.190608 -0.447611 2.644536 15 1 0 0.309688 -2.569845 1.766976 16 1 0 -2.596102 2.188419 -0.459533 17 1 0 -1.394599 3.000009 0.606987 18 1 0 -3.360934 0.392940 -1.178276 19 1 0 -3.244208 -1.404382 -1.182992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458001 2.439012 1.346796 0.000000 5 H 3.441217 3.922649 1.090835 2.130144 0.000000 6 H 2.129194 1.090534 3.922398 3.441962 5.013071 7 C 2.874155 2.525757 1.473764 2.470144 2.188102 8 C 2.469842 1.473345 2.527563 2.877260 3.499873 9 C 4.217079 3.779574 2.441563 3.675200 2.637262 10 C 3.675662 2.441992 3.781488 4.220320 4.659351 11 O 3.855555 3.921653 3.448504 3.612882 3.841043 12 S 3.446787 3.300944 3.910044 3.758329 4.603534 13 O 3.495239 3.524156 4.693080 4.140393 5.474375 14 H 1.090124 2.134412 3.393875 2.185084 4.306681 15 H 2.184452 3.394639 2.134260 1.088872 2.493721 16 H 4.600264 3.451910 4.219902 4.919972 4.923818 17 H 4.045848 2.703394 4.664619 4.880292 5.614523 18 H 4.918390 4.219592 3.452272 4.601115 3.717352 19 H 4.875507 4.662149 2.700515 4.042727 2.435107 6 7 8 9 10 6 H 0.000000 7 C 3.499161 0.000000 8 C 2.188912 1.487560 0.000000 9 C 4.659045 1.343470 2.485764 0.000000 10 C 2.640099 2.486491 1.343606 2.941569 0.000000 11 O 4.587720 3.536038 3.782179 4.129052 4.532645 12 S 3.678700 3.807438 3.487168 4.633428 4.096925 13 O 3.616236 4.772104 4.206925 5.786034 4.834836 14 H 2.490970 3.962888 3.471763 5.305062 4.574018 15 H 4.305477 3.471640 3.964666 4.573410 5.306960 16 H 3.720089 2.770468 2.140377 2.698336 1.080038 17 H 2.441444 3.486659 2.137258 4.021047 1.079542 18 H 4.925783 2.141224 2.770894 1.080110 2.699515 19 H 5.613647 2.136558 3.486126 1.080388 4.021889 11 12 13 14 15 11 O 0.000000 12 S 1.407037 0.000000 13 O 2.622633 1.408204 0.000000 14 H 4.475406 3.911734 3.558702 0.000000 15 H 4.115684 4.365430 4.576617 2.459676 0.000000 16 H 4.935613 4.707039 5.624893 5.560852 6.003501 17 H 5.125229 4.416886 4.913051 4.766653 5.939144 18 H 4.685172 5.052528 6.232597 6.003079 5.561121 19 H 4.481914 5.245680 6.444824 5.935737 4.763485 16 17 18 19 16 H 0.000000 17 H 1.799932 0.000000 18 H 2.079736 3.721619 0.000000 19 H 3.721780 5.101347 1.801114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986134 0.7155924 0.7004165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3480333503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 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) = -0.128911964584E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195834 -0.000014365 0.000212100 2 6 -0.000203007 -0.000003936 0.000223816 3 6 -0.000074416 0.000008459 0.000069557 4 6 -0.000128796 0.000004412 0.000123759 5 1 -0.000001075 0.000003593 0.000001781 6 1 -0.000022723 -0.000002596 0.000023608 7 6 -0.000091655 0.000011275 0.000092912 8 6 -0.000126154 0.000006132 0.000146121 9 6 -0.000078410 0.000018618 0.000076646 10 6 -0.000091814 0.000006843 0.000110974 11 8 0.000451131 -0.000076345 -0.000377693 12 16 0.000693597 -0.000001106 -0.000710888 13 8 -0.000076841 0.000036188 -0.000053340 14 1 -0.000021829 -0.000002274 0.000021067 15 1 -0.000009905 0.000000552 0.000009130 16 1 0.000000493 0.000000740 0.000006231 17 1 -0.000010658 -0.000000343 0.000011830 18 1 -0.000007795 0.000001377 0.000008565 19 1 -0.000004307 0.000002778 0.000003824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710888 RMS 0.000170450 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017167663 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82471 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352157 -0.393086 1.949171 2 6 0 -0.175490 0.784078 1.561012 3 6 0 -1.190628 -1.659131 0.550909 4 6 0 -0.167552 -1.651182 1.426737 5 1 0 -1.585850 -2.591478 0.145417 6 1 0 0.201958 1.730776 1.948959 7 6 0 -1.830758 -0.418137 0.079667 8 6 0 -1.293068 0.865742 0.604435 9 6 0 -2.853440 -0.476237 -0.789626 10 6 0 -1.780480 2.062789 0.237302 11 8 0 1.156886 -0.736707 -1.834904 12 16 0 1.702303 0.371337 -1.160969 13 8 0 2.809225 0.639538 -0.333043 14 1 0 1.179200 -0.448323 2.657151 15 1 0 0.304396 -2.569802 1.771790 16 1 0 -2.597603 2.189270 -0.457518 17 1 0 -1.400244 3.000256 0.614125 18 1 0 -3.365511 0.393945 -1.173280 19 1 0 -3.246761 -1.403218 -1.181065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.436841 2.831975 0.000000 4 C 1.458027 2.438972 1.346782 0.000000 5 H 3.441268 3.922678 1.090823 2.130142 0.000000 6 H 2.129166 1.090507 3.922411 3.441932 5.013073 7 C 2.874159 2.525791 1.473737 2.470071 2.188084 8 C 2.469763 1.473326 2.527517 2.877129 3.499827 9 C 4.217081 3.779592 2.441560 3.675153 2.637296 10 C 3.675590 2.441989 3.781397 4.220175 4.659241 11 O 3.883927 3.952248 3.471858 3.637129 3.858037 12 S 3.475658 3.332513 3.927133 3.779307 4.614853 13 O 3.508845 3.537918 4.697241 4.147943 5.475863 14 H 1.090086 2.134366 3.393876 2.185070 4.306672 15 H 2.184453 3.394588 2.134237 1.088880 2.493711 16 H 4.600196 3.451907 4.219798 4.919821 4.923690 17 H 4.045742 2.703343 4.664528 4.880137 5.614412 18 H 4.918351 4.219573 3.452256 4.601041 3.717379 19 H 4.875547 4.662184 2.700539 4.042727 2.435188 6 7 8 9 10 6 H 0.000000 7 C 3.499145 0.000000 8 C 2.188865 1.487561 0.000000 9 C 4.658992 1.343475 2.485775 0.000000 10 C 2.640088 2.486438 1.343607 2.941510 0.000000 11 O 4.617140 3.562736 3.810577 4.152489 4.556242 12 S 3.710897 3.826874 3.511885 4.648771 4.116546 13 O 3.632654 4.776866 4.214125 5.789577 4.839043 14 H 2.490986 3.962851 3.471674 5.305020 4.573955 15 H 4.305444 3.471574 3.964539 4.573379 5.306813 16 H 3.720066 2.770414 2.140393 2.698274 1.080029 17 H 2.441395 3.486602 2.137225 4.020982 1.079545 18 H 4.925681 2.141220 2.770900 1.080105 2.699464 19 H 5.613611 2.136562 3.486131 1.080379 4.021810 11 12 13 14 15 11 O 0.000000 12 S 1.406922 0.000000 13 O 2.622949 1.408073 0.000000 14 H 4.501358 3.939989 3.575148 0.000000 15 H 4.134637 4.382410 4.583051 2.459638 0.000000 16 H 4.955273 4.721114 5.625918 5.560783 6.003348 17 H 5.147966 4.437113 4.918308 4.766570 5.938984 18 H 4.708312 5.067880 6.236480 6.003001 5.561066 19 H 4.501539 5.257631 6.447245 5.935728 4.763506 16 17 18 19 16 H 0.000000 17 H 1.799940 0.000000 18 H 2.079709 3.721552 0.000000 19 H 3.721680 5.101266 1.801099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937102 0.7105883 0.6953293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9551069442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129745261367E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-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 -0.000185783 -0.000011907 0.000200803 2 6 -0.000196097 -0.000001391 0.000215774 3 6 -0.000058432 0.000011463 0.000055617 4 6 -0.000112860 0.000009032 0.000108662 5 1 0.000001006 0.000004805 0.000000657 6 1 -0.000022891 -0.000003187 0.000022812 7 6 -0.000082404 0.000013160 0.000085431 8 6 -0.000119014 0.000008337 0.000139730 9 6 -0.000073774 0.000019559 0.000073388 10 6 -0.000087213 0.000008869 0.000106052 11 8 0.000428604 -0.000079007 -0.000353433 12 16 0.000643821 -0.000014747 -0.000654862 13 8 -0.000084754 0.000031333 -0.000057980 14 1 -0.000021419 -0.000002199 0.000019821 15 1 -0.000008158 0.000001237 0.000007547 16 1 0.000001311 0.000000823 0.000006270 17 1 -0.000010531 -0.000000355 0.000011350 18 1 -0.000007707 0.000001105 0.000008827 19 1 -0.000003705 0.000003072 0.000003531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654862 RMS 0.000159048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018505303 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12792 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342882 -0.393240 1.959416 2 6 0 -0.185338 0.783971 1.572322 3 6 0 -1.193520 -1.658460 0.553298 4 6 0 -0.172949 -1.650894 1.432028 5 1 0 -1.585963 -2.590457 0.144348 6 1 0 0.189411 1.730363 1.963548 7 6 0 -1.834843 -0.417430 0.083852 8 6 0 -1.299139 0.866135 0.611416 9 6 0 -2.857165 -0.475210 -0.785890 10 6 0 -1.784882 2.063375 0.242700 11 8 0 1.172974 -0.739941 -1.848432 12 16 0 1.712949 0.370518 -1.174301 13 8 0 2.808880 0.641598 -0.333008 14 1 0 1.167559 -0.448902 2.670060 15 1 0 0.299749 -2.569553 1.775976 16 1 0 -2.598997 2.190256 -0.455553 17 1 0 -1.406099 3.000625 0.621531 18 1 0 -3.370403 0.395021 -1.167858 19 1 0 -3.249172 -1.401945 -1.179204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.436899 2.832015 0.000000 4 C 1.458052 2.438935 1.346769 0.000000 5 H 3.441319 3.922706 1.090812 2.130143 0.000000 6 H 2.129145 1.090483 3.922426 3.441906 5.013076 7 C 2.874162 2.525821 1.473713 2.470001 2.188070 8 C 2.469688 1.473311 2.527472 2.877003 3.499779 9 C 4.217075 3.779598 2.441561 3.675107 2.637341 10 C 3.675520 2.441989 3.781301 4.220027 4.659120 11 O 3.912666 3.983576 3.494607 3.660978 3.873927 12 S 3.504367 3.364279 3.943211 3.799430 4.624827 13 O 3.522391 3.551885 4.700532 4.154777 5.476193 14 H 1.090049 2.134323 3.393877 2.185056 4.306665 15 H 2.184456 3.394540 2.134217 1.088888 2.493703 16 H 4.600128 3.451908 4.219687 4.919665 4.923549 17 H 4.045639 2.703298 4.664431 4.879979 5.614290 18 H 4.918301 4.219539 3.452243 4.600966 3.717417 19 H 4.875579 4.662210 2.700568 4.042729 2.435286 6 7 8 9 10 6 H 0.000000 7 C 3.499125 0.000000 8 C 2.188820 1.487562 0.000000 9 C 4.658926 1.343478 2.485783 0.000000 10 C 2.640085 2.486387 1.343608 2.941463 0.000000 11 O 4.647687 3.589526 3.839489 4.176254 4.580428 12 S 3.743854 3.845859 3.536537 4.663911 4.136239 13 O 3.649821 4.781158 4.221157 5.792791 4.843091 14 H 2.491010 3.962812 3.471590 5.304968 4.573896 15 H 4.305419 3.471512 3.964416 4.573350 5.306660 16 H 3.720051 2.770364 2.140409 2.698237 1.080019 17 H 2.441359 3.486548 2.137192 4.020927 1.079549 18 H 4.925558 2.141215 2.770903 1.080099 2.699437 19 H 5.613563 2.136564 3.486135 1.080371 4.021740 11 12 13 14 15 11 O 0.000000 12 S 1.406821 0.000000 13 O 2.623233 1.407950 0.000000 14 H 4.527859 3.968377 3.591872 0.000000 15 H 4.152870 4.398327 4.588577 2.459602 0.000000 16 H 4.975332 4.735074 5.626588 5.560716 6.003185 17 H 5.171476 4.457683 4.923637 4.766490 5.938817 18 H 4.732187 5.083415 6.240298 6.002910 5.561013 19 H 4.521226 5.269183 6.449194 5.935709 4.763532 16 17 18 19 16 H 0.000000 17 H 1.799948 0.000000 18 H 2.079739 3.721502 0.000000 19 H 3.721599 5.101194 1.801086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889302 0.7056827 0.6903089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5684308426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130524975139E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 -0.000175295 -0.000009885 0.000188516 2 6 -0.000188100 0.000000736 0.000206331 3 6 -0.000044564 0.000014178 0.000043457 4 6 -0.000098152 0.000013302 0.000094705 5 1 0.000002796 0.000006061 -0.000000153 6 1 -0.000022862 -0.000003869 0.000021745 7 6 -0.000073968 0.000014683 0.000078435 8 6 -0.000111865 0.000010170 0.000133000 9 6 -0.000069484 0.000020312 0.000070156 10 6 -0.000082840 0.000010652 0.000101209 11 8 0.000408348 -0.000079948 -0.000330885 12 16 0.000593110 -0.000028045 -0.000598532 13 8 -0.000090549 0.000027261 -0.000062035 14 1 -0.000020891 -0.000002168 0.000018410 15 1 -0.000006603 0.000001950 0.000006123 16 1 0.000001991 0.000000899 0.000006372 17 1 -0.000010370 -0.000000398 0.000010825 18 1 -0.000007514 0.000000746 0.000009030 19 1 -0.000003189 0.000003363 0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598532 RMS 0.000147808 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019899460 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43113 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333573 -0.393257 1.969723 2 6 0 -0.195413 0.783980 1.583889 3 6 0 -1.195916 -1.657606 0.555213 4 6 0 -0.177951 -1.650427 1.436945 5 1 0 -1.585245 -2.589219 0.142454 6 1 0 0.176327 1.730040 1.978712 7 6 0 -1.838794 -0.416585 0.087946 8 6 0 -1.305272 0.866660 0.618498 9 6 0 -2.860916 -0.474077 -0.782055 10 6 0 -1.789357 2.064091 0.248225 11 8 0 1.189370 -0.743501 -1.862077 12 16 0 1.723349 0.369408 -1.187394 13 8 0 2.808242 0.643657 -0.333112 14 1 0 1.155736 -0.449354 2.683185 15 1 0 0.295736 -2.569093 1.779536 16 1 0 -2.600325 2.191378 -0.453592 17 1 0 -1.412166 3.001118 0.629204 18 1 0 -3.375613 0.396165 -1.162015 19 1 0 -3.251467 -1.400558 -1.177387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436957 2.832053 0.000000 4 C 1.458076 2.438900 1.346758 0.000000 5 H 3.441370 3.922734 1.090802 2.130145 0.000000 6 H 2.129130 1.090461 3.922441 3.441886 5.013081 7 C 2.874162 2.525847 1.473691 2.469933 2.188058 8 C 2.469618 1.473297 2.527426 2.876879 3.499729 9 C 4.217058 3.779591 2.441567 3.675060 2.637400 10 C 3.675451 2.441994 3.781196 4.219873 4.658985 11 O 3.941795 4.015657 3.516883 3.684512 3.888870 12 S 3.532778 3.396105 3.958229 3.818616 4.633440 13 O 3.535849 3.566024 4.703001 4.160922 5.475434 14 H 1.090013 2.134285 3.393878 2.185043 4.306660 15 H 2.184460 3.394496 2.134198 1.088896 2.493699 16 H 4.600060 3.451912 4.219566 4.919502 4.923390 17 H 4.045538 2.703259 4.664327 4.879815 5.614156 18 H 4.918235 4.219486 3.452235 4.600889 3.717469 19 H 4.875600 4.662223 2.700605 4.042731 2.435404 6 7 8 9 10 6 H 0.000000 7 C 3.499101 0.000000 8 C 2.188777 1.487564 0.000000 9 C 4.658842 1.343480 2.485790 0.000000 10 C 2.640092 2.486340 1.343607 2.941431 0.000000 11 O 4.679350 3.616524 3.868993 4.200459 4.605297 12 S 3.777409 3.864342 3.561046 4.678809 4.155966 13 O 3.667661 4.785013 4.228037 5.795708 4.847010 14 H 2.491040 3.962771 3.471511 5.304903 4.573840 15 H 4.305400 3.471453 3.964295 4.573324 5.306497 16 H 3.720045 2.770318 2.140425 2.698231 1.080009 17 H 2.441336 3.486497 2.137159 4.020884 1.079554 18 H 4.925410 2.141209 2.770903 1.080095 2.699437 19 H 5.613499 2.136566 3.486138 1.080363 4.021682 11 12 13 14 15 11 O 0.000000 12 S 1.406733 0.000000 13 O 2.623487 1.407836 0.000000 14 H 4.554894 3.996741 3.608809 0.000000 15 H 4.170457 4.413110 4.593227 2.459568 0.000000 16 H 4.995912 4.748915 5.626949 5.560651 6.003009 17 H 5.195829 4.478546 4.929048 4.766416 5.938639 18 H 4.756889 5.099095 6.244069 6.002799 5.560960 19 H 4.541096 5.280310 6.450712 5.935676 4.763561 16 17 18 19 16 H 0.000000 17 H 1.799957 0.000000 18 H 2.079838 3.721474 0.000000 19 H 3.721542 5.101132 1.801073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842896 0.7008715 0.6853568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1879095069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252312083E-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164411 -0.000008228 0.000175365 2 6 -0.000179140 0.000002469 0.000195704 3 6 -0.000032665 0.000016621 0.000032880 4 6 -0.000084573 0.000017212 0.000081788 5 1 0.000004303 0.000007328 -0.000000694 6 1 -0.000022644 -0.000004616 0.000020447 7 6 -0.000066295 0.000015868 0.000071874 8 6 -0.000104747 0.000011641 0.000125980 9 6 -0.000065491 0.000020885 0.000066923 10 6 -0.000078698 0.000012202 0.000096445 11 8 0.000390060 -0.000079167 -0.000309416 12 16 0.000541636 -0.000041000 -0.000542624 13 8 -0.000094250 0.000023814 -0.000065420 14 1 -0.000020237 -0.000002173 0.000016866 15 1 -0.000005225 0.000002681 0.000004841 16 1 0.000002529 0.000000972 0.000006506 17 1 -0.000010174 -0.000000467 0.000010264 18 1 -0.000007223 0.000000312 0.000009175 19 1 -0.000002754 0.000003648 0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542624 RMS 0.000136756 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021364623 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73434 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324263 -0.393137 1.980040 2 6 0 -0.205685 0.784105 1.595662 3 6 0 -1.197844 -1.656563 0.556672 4 6 0 -0.182558 -1.649774 1.441477 5 1 0 -1.583753 -2.587752 0.139791 6 1 0 0.162758 1.729801 1.994371 7 6 0 -1.842628 -0.415598 0.091954 8 6 0 -1.311470 0.867318 0.625671 9 6 0 -2.864708 -0.472836 -0.778115 10 6 0 -1.793922 2.064939 0.253891 11 8 0 1.206159 -0.747386 -1.875889 12 16 0 1.733456 0.367991 -1.200181 13 8 0 2.807331 0.645728 -0.333374 14 1 0 1.143788 -0.449682 2.696443 15 1 0 0.292350 -2.568415 1.782469 16 1 0 -2.601629 2.192643 -0.451588 17 1 0 -1.418450 3.001735 0.637146 18 1 0 -3.381143 0.397379 -1.155760 19 1 0 -3.253673 -1.399056 -1.175597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458100 2.438868 1.346748 0.000000 5 H 3.441420 3.922761 1.090793 2.130149 0.000000 6 H 2.129121 1.090440 3.922458 3.441869 5.013086 7 C 2.874159 2.525868 1.473671 2.469866 2.188050 8 C 2.469551 1.473285 2.527379 2.876758 3.499675 9 C 4.217026 3.779567 2.441578 3.675010 2.637474 10 C 3.675383 2.442004 3.781080 4.219710 4.658834 11 O 3.971325 4.048510 3.538812 3.707798 3.903015 12 S 3.560751 3.427850 3.972137 3.836776 4.640670 13 O 3.549191 3.580306 4.704695 4.166398 5.473655 14 H 1.089978 2.134251 3.393879 2.185029 4.306656 15 H 2.184465 3.394455 2.134181 1.088905 2.493697 16 H 4.599991 3.451921 4.219430 4.919326 4.923209 17 H 4.045438 2.703227 4.664213 4.879643 5.614005 18 H 4.918149 4.219410 3.452231 4.600807 3.717536 19 H 4.875607 4.662220 2.700648 4.042732 2.435545 6 7 8 9 10 6 H 0.000000 7 C 3.499071 0.000000 8 C 2.188736 1.487567 0.000000 9 C 4.658738 1.343482 2.485795 0.000000 10 C 2.640111 2.486294 1.343606 2.941416 0.000000 11 O 4.712118 3.643844 3.899170 4.225216 4.630942 12 S 3.811402 3.882268 3.585336 4.693426 4.175686 13 O 3.686106 4.788470 4.234783 5.798363 4.850832 14 H 2.491078 3.962727 3.471437 5.304821 4.573786 15 H 4.305387 3.471397 3.964175 4.573298 5.306322 16 H 3.720050 2.770278 2.140440 2.698261 1.079999 17 H 2.441331 3.486448 2.137127 4.020854 1.079560 18 H 4.925232 2.141203 2.770900 1.080090 2.699472 19 H 5.613416 2.136568 3.486140 1.080356 4.021638 11 12 13 14 15 11 O 0.000000 12 S 1.406658 0.000000 13 O 2.623713 1.407729 0.000000 14 H 4.582438 4.024919 3.625891 0.000000 15 H 4.187455 4.426677 4.597025 2.459537 0.000000 16 H 5.017136 4.762637 5.627057 5.560587 6.002816 17 H 5.221094 4.499655 4.934563 4.766345 5.938449 18 H 4.782512 5.114877 6.247817 6.002664 5.560906 19 H 4.561271 5.290985 6.451842 5.935627 4.763595 16 17 18 19 16 H 0.000000 17 H 1.799967 0.000000 18 H 2.080019 3.721471 0.000000 19 H 3.721513 5.101082 1.801061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798061 0.6961505 0.6804752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8134794597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928487865E-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=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153231 -0.000006879 0.000161544 2 6 -0.000169383 0.000003830 0.000184154 3 6 -0.000022593 0.000018805 0.000023703 4 6 -0.000072032 0.000020759 0.000069845 5 1 0.000005540 0.000008577 -0.000001011 6 1 -0.000022250 -0.000005411 0.000018966 7 6 -0.000059340 0.000016730 0.000065710 8 6 -0.000097714 0.000012766 0.000118741 9 6 -0.000061759 0.000021285 0.000063682 10 6 -0.000074794 0.000013541 0.000091764 11 8 0.000373468 -0.000076624 -0.000288471 12 16 0.000489742 -0.000053691 -0.000488052 13 8 -0.000095925 0.000020877 -0.000068030 14 1 -0.000019458 -0.000002204 0.000015229 15 1 -0.000004016 0.000003424 0.000003688 16 1 0.000002922 0.000001042 0.000006660 17 1 -0.000009950 -0.000000560 0.000009676 18 1 -0.000006842 -0.000000187 0.000009266 19 1 -0.000002387 0.000003920 0.000002936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489742 RMS 0.000125965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022921336 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03754 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314986 -0.392882 1.990310 2 6 0 -0.216121 0.784343 1.607590 3 6 0 -1.199326 -1.655322 0.557692 4 6 0 -0.186770 -1.648932 1.445608 5 1 0 -1.581538 -2.586045 0.136410 6 1 0 0.148758 1.729642 2.010448 7 6 0 -1.846359 -0.414464 0.095880 8 6 0 -1.317732 0.868111 0.632924 9 6 0 -2.868557 -0.471485 -0.774066 10 6 0 -1.798597 2.065924 0.259712 11 8 0 1.223424 -0.751596 -1.889906 12 16 0 1.743223 0.366250 -1.212601 13 8 0 2.806169 0.647826 -0.333806 14 1 0 1.131775 -0.449890 2.709743 15 1 0 0.289590 -2.567512 1.784764 16 1 0 -2.602955 2.194056 -0.449490 17 1 0 -1.424962 3.002478 0.645363 18 1 0 -3.387001 0.398661 -1.149097 19 1 0 -3.255817 -1.397434 -1.173816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.437067 2.832127 0.000000 4 C 1.458123 2.438837 1.346739 0.000000 5 H 3.441470 3.922786 1.090784 2.130155 0.000000 6 H 2.129118 1.090423 3.922476 3.441858 5.013093 7 C 2.874151 2.525882 1.473652 2.469800 2.188045 8 C 2.469488 1.473275 2.527330 2.876637 3.499617 9 C 4.216977 3.779524 2.441594 3.674958 2.637565 10 C 3.675313 2.442018 3.780951 4.219537 4.658662 11 O 4.001251 4.082141 3.560502 3.730887 3.916500 12 S 3.588144 3.459379 3.984882 3.853817 4.646495 13 O 3.562384 3.594703 4.705662 4.171222 5.470924 14 H 1.089944 2.134221 3.393881 2.185017 4.306654 15 H 2.184471 3.394417 2.134167 1.088914 2.493699 16 H 4.599919 3.451934 4.219277 4.919137 4.923001 17 H 4.045340 2.703202 4.664087 4.879460 5.613835 18 H 4.918041 4.219307 3.452231 4.600719 3.717620 19 H 4.875598 4.662202 2.700700 4.042733 2.435713 6 7 8 9 10 6 H 0.000000 7 C 3.499036 0.000000 8 C 2.188698 1.487569 0.000000 9 C 4.658611 1.343482 2.485798 0.000000 10 C 2.640142 2.486251 1.343604 2.941420 0.000000 11 O 4.745968 3.671590 3.930089 4.250631 4.657455 12 S 3.845673 3.899582 3.609332 4.707719 4.195365 13 O 3.705089 4.791567 4.241422 5.800793 4.854600 14 H 2.491124 3.962678 3.471368 5.304719 4.573735 15 H 4.305381 3.471343 3.964055 4.573273 5.306132 16 H 3.720067 2.770242 2.140455 2.698333 1.079990 17 H 2.441345 3.486402 2.137095 4.020841 1.079566 18 H 4.925020 2.141196 2.770895 1.080087 2.699543 19 H 5.613312 2.136570 3.486141 1.080349 4.021609 11 12 13 14 15 11 O 0.000000 12 S 1.406596 0.000000 13 O 2.623912 1.407630 0.000000 14 H 4.610445 4.052744 3.643044 0.000000 15 H 4.203903 4.438942 4.599990 2.459509 0.000000 16 H 5.039131 4.776241 5.626974 5.560523 6.002603 17 H 5.247343 4.520965 4.940206 4.766280 5.938242 18 H 4.809148 5.130719 6.251571 6.002502 5.560849 19 H 4.581866 5.301178 6.452626 5.935557 4.763632 16 17 18 19 16 H 0.000000 17 H 1.799977 0.000000 18 H 2.080293 3.721498 0.000000 19 H 3.721515 5.101046 1.801049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754980 0.6915162 0.6756667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4451597772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 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) = -0.132554913538E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 -0.000141892 -0.000005773 0.000147278 2 6 -0.000159001 0.000004830 0.000171975 3 6 -0.000014196 0.000020750 0.000015748 4 6 -0.000060481 0.000023943 0.000058855 5 1 0.000006524 0.000009788 -0.000001144 6 1 -0.000021708 -0.000006234 0.000017356 7 6 -0.000053050 0.000017285 0.000059915 8 6 -0.000090854 0.000013557 0.000111386 9 6 -0.000058253 0.000021527 0.000060430 10 6 -0.000071122 0.000014668 0.000087178 11 8 0.000358326 -0.000072230 -0.000267549 12 16 0.000437968 -0.000066227 -0.000435817 13 8 -0.000095742 0.000018318 -0.000069795 14 1 -0.000018567 -0.000002251 0.000013543 15 1 -0.000002959 0.000004174 0.000002648 16 1 0.000003177 0.000001113 0.000006801 17 1 -0.000009709 -0.000000672 0.000009078 18 1 -0.000006385 -0.000000746 0.000009315 19 1 -0.000002076 0.000004180 0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437968 RMS 0.000115536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024620351 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34075 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305782 -0.392489 2.000474 2 6 0 -0.226689 0.784694 1.619622 3 6 0 -1.200385 -1.653876 0.558282 4 6 0 -0.190578 -1.647893 1.449316 5 1 0 -1.578651 -2.584086 0.132353 6 1 0 0.134378 1.729558 2.026868 7 6 0 -1.850002 -0.413180 0.099728 8 6 0 -1.324063 0.869043 0.640250 9 6 0 -2.872477 -0.470019 -0.769902 10 6 0 -1.803406 2.067046 0.265707 11 8 0 1.241236 -0.756134 -1.904149 12 16 0 1.752601 0.364172 -1.224594 13 8 0 2.804780 0.649960 -0.334422 14 1 0 1.119763 -0.449981 2.722995 15 1 0 0.287460 -2.566375 1.786403 16 1 0 -2.604354 2.195620 -0.447250 17 1 0 -1.431715 3.003349 0.653861 18 1 0 -3.393192 0.400013 -1.142032 19 1 0 -3.257923 -1.395688 -1.172031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437120 2.832163 0.000000 4 C 1.458146 2.438808 1.346732 0.000000 5 H 3.441521 3.922811 1.090776 2.130163 0.000000 6 H 2.129121 1.090407 3.922494 3.441851 5.013101 7 C 2.874138 2.525890 1.473636 2.469735 2.188043 8 C 2.469427 1.473267 2.527278 2.876515 3.499553 9 C 4.216910 3.779461 2.441615 3.674901 2.637675 10 C 3.675242 2.442038 3.780806 4.219350 4.658468 11 O 4.031549 4.116542 3.582042 3.753805 3.929442 12 S 3.614814 3.490558 3.996409 3.869644 4.650889 13 O 3.575392 3.609189 4.705945 4.175406 5.467303 14 H 1.089912 2.134195 3.393882 2.185005 4.306655 15 H 2.184478 3.394382 2.134154 1.088925 2.493705 16 H 4.599843 3.451951 4.219105 4.918930 4.922763 17 H 4.045242 2.703186 4.663946 4.879265 5.613644 18 H 4.917907 4.219177 3.452236 4.600623 3.717722 19 H 4.875571 4.662164 2.700761 4.042731 2.435911 6 7 8 9 10 6 H 0.000000 7 C 3.498993 0.000000 8 C 2.188663 1.487572 0.000000 9 C 4.658459 1.343482 2.485800 0.000000 10 C 2.640188 2.486210 1.343601 2.941445 0.000000 11 O 4.780867 3.699851 3.961808 4.276799 4.684919 12 S 3.880069 3.916229 3.632960 4.721648 4.214969 13 O 3.724550 4.794345 4.247979 5.803037 4.858360 14 H 2.491178 3.962624 3.471302 5.304594 4.573686 15 H 4.305380 3.471291 3.963933 4.573248 5.305924 16 H 3.720098 2.770211 2.140469 2.698449 1.079980 17 H 2.441381 3.486359 2.137063 4.020844 1.079575 18 H 4.924771 2.141188 2.770886 1.080083 2.699657 19 H 5.613183 2.136572 3.486142 1.080343 4.021597 11 12 13 14 15 11 O 0.000000 12 S 1.406546 0.000000 13 O 2.624082 1.407537 0.000000 14 H 4.638852 4.080048 3.660184 0.000000 15 H 4.219814 4.449814 4.602131 2.459484 0.000000 16 H 5.062013 4.789731 5.626769 5.560459 6.002365 17 H 5.274637 4.542436 4.946012 4.766219 5.938017 18 H 4.836881 5.146580 6.255362 6.002307 5.560790 19 H 4.602984 5.310859 6.453110 5.935464 4.763673 16 17 18 19 16 H 0.000000 17 H 1.799987 0.000000 18 H 2.080671 3.721557 0.000000 19 H 3.721553 5.101025 1.801039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713851 0.6869660 0.6709348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0830849457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133306003E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130558 -0.000004848 0.000132822 2 6 -0.000148218 0.000005477 0.000159465 3 6 -0.000007324 0.000022467 0.000008861 4 6 -0.000049867 0.000026767 0.000048776 5 1 0.000007271 0.000010937 -0.000001131 6 1 -0.000021032 -0.000007078 0.000015660 7 6 -0.000047393 0.000017554 0.000054476 8 6 -0.000084209 0.000014034 0.000104002 9 6 -0.000054945 0.000021618 0.000057181 10 6 -0.000067714 0.000015605 0.000082730 11 8 0.000344403 -0.000065928 -0.000246278 12 16 0.000386945 -0.000078761 -0.000386858 13 8 -0.000093910 0.000016086 -0.000070673 14 1 -0.000017572 -0.000002309 0.000011850 15 1 -0.000002053 0.000004931 0.000001717 16 1 0.000003293 0.000001183 0.000006928 17 1 -0.000009447 -0.000000804 0.000008470 18 1 -0.000005849 -0.000001355 0.000009320 19 1 -0.000001821 0.000004425 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386945 RMS 0.000105586 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026545876 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64395 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296692 -0.391958 2.010470 2 6 0 -0.237357 0.785156 1.631708 3 6 0 -1.201040 -1.652215 0.558451 4 6 0 -0.193974 -1.646650 1.452574 5 1 0 -1.575141 -2.581862 0.127661 6 1 0 0.119672 1.729543 2.043557 7 6 0 -1.853570 -0.411740 0.103498 8 6 0 -1.330465 0.870114 0.647637 9 6 0 -2.876483 -0.468438 -0.765623 10 6 0 -1.808373 2.068309 0.271893 11 8 0 1.259658 -0.761002 -1.918620 12 16 0 1.761545 0.361741 -1.236107 13 8 0 2.803187 0.652138 -0.335233 14 1 0 1.107823 -0.449955 2.736103 15 1 0 0.285966 -2.564994 1.787362 16 1 0 -2.605881 2.197341 -0.444814 17 1 0 -1.438726 3.004349 0.662652 18 1 0 -3.399721 0.401433 -1.134570 19 1 0 -3.260014 -1.393815 -1.170232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437172 2.832197 0.000000 4 C 1.458168 2.438781 1.346725 0.000000 5 H 3.441571 3.922835 1.090768 2.130174 0.000000 6 H 2.129130 1.090393 3.922513 3.441848 5.013109 7 C 2.874119 2.525892 1.473621 2.469670 2.188044 8 C 2.469367 1.473260 2.527222 2.876393 3.499483 9 C 4.216821 3.779375 2.441642 3.674839 2.637804 10 C 3.675168 2.442062 3.780644 4.219149 4.658250 11 O 4.062172 4.151684 3.603495 3.776555 3.941939 12 S 3.640620 3.521257 4.006665 3.884160 4.653830 13 O 3.588171 3.623735 4.705587 4.178954 5.462855 14 H 1.089881 2.134173 3.393883 2.184995 4.306657 15 H 2.184486 3.394348 2.134144 1.088936 2.493715 16 H 4.599762 3.451972 4.218910 4.918703 4.922492 17 H 4.045143 2.703178 4.663790 4.879055 5.613428 18 H 4.917745 4.219015 3.452245 4.600519 3.717844 19 H 4.875525 4.662107 2.700832 4.042727 2.436140 6 7 8 9 10 6 H 0.000000 7 C 3.498944 0.000000 8 C 2.188632 1.487574 0.000000 9 C 4.658279 1.343480 2.485799 0.000000 10 C 2.640249 2.486170 1.343597 2.941493 0.000000 11 O 4.816765 3.728690 3.994364 4.303796 4.713402 12 S 3.914438 3.932159 3.656154 4.735173 4.234472 13 O 3.744421 4.796843 4.254482 5.805134 4.862162 14 H 2.491239 3.962564 3.471241 5.304443 4.573640 15 H 4.305385 3.471241 3.963810 4.573223 5.305695 16 H 3.720143 2.770184 2.140483 2.698614 1.079971 17 H 2.441441 3.486318 2.137032 4.020866 1.079584 18 H 4.924480 2.141179 2.770875 1.080081 2.699816 19 H 5.613029 2.136573 3.486142 1.080337 4.021603 11 12 13 14 15 11 O 0.000000 12 S 1.406508 0.000000 13 O 2.624226 1.407452 0.000000 14 H 4.667574 4.106660 3.677223 0.000000 15 H 4.235182 4.459201 4.603450 2.459461 0.000000 16 H 5.085890 4.803122 5.626515 5.560395 6.002101 17 H 5.303027 4.564033 4.952019 4.766164 5.937770 18 H 4.865779 5.162418 6.259222 6.002077 5.560725 19 H 4.624713 5.319998 6.453337 5.935346 4.763717 16 17 18 19 16 H 0.000000 17 H 1.799998 0.000000 18 H 2.081161 3.721651 0.000000 19 H 3.721629 5.101020 1.801028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674883 0.6824986 0.6662835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7275108752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 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) = -0.133665723573E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 -0.000119394 -0.000004055 0.000118421 2 6 -0.000137200 0.000005785 0.000146901 3 6 -0.000001835 0.000023970 0.000002897 4 6 -0.000040177 0.000029233 0.000039631 5 1 0.000007807 0.000012010 -0.000001017 6 1 -0.000020250 -0.000007925 0.000013925 7 6 -0.000042321 0.000017556 0.000049383 8 6 -0.000077872 0.000014209 0.000096693 9 6 -0.000051815 0.000021576 0.000053949 10 6 -0.000064560 0.000016347 0.000078444 11 8 0.000331438 -0.000057674 -0.000224363 12 16 0.000337424 -0.000091394 -0.000342040 13 8 -0.000090706 0.000014091 -0.000070655 14 1 -0.000016494 -0.000002369 0.000010193 15 1 -0.000001288 0.000005694 0.000000881 16 1 0.000003282 0.000001257 0.000007006 17 1 -0.000009184 -0.000000955 0.000007878 18 1 -0.000005252 -0.000002015 0.000009297 19 1 -0.000001605 0.000004657 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342040 RMS 0.000096240 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028854416 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 13.94714 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287758 -0.391287 2.020234 2 6 0 -0.248091 0.785728 1.643795 3 6 0 -1.201309 -1.650332 0.558202 4 6 0 -0.196948 -1.645197 1.455355 5 1 0 -1.571054 -2.579361 0.122365 6 1 0 0.104695 1.729593 2.060442 7 6 0 -1.857077 -0.410141 0.107189 8 6 0 -1.336940 0.871326 0.655077 9 6 0 -2.880589 -0.466738 -0.761228 10 6 0 -1.813527 2.069714 0.278290 11 8 0 1.278731 -0.766199 -1.933298 12 16 0 1.770019 0.358945 -1.247093 13 8 0 2.801416 0.654368 -0.336243 14 1 0 1.096025 -0.449813 2.748969 15 1 0 0.285120 -2.563360 1.787612 16 1 0 -2.607592 2.199220 -0.442132 17 1 0 -1.446015 3.005476 0.671747 18 1 0 -3.406595 0.402919 -1.126719 19 1 0 -3.262111 -1.391810 -1.168413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437223 2.832230 0.000000 4 C 1.458191 2.438754 1.346718 0.000000 5 H 3.441622 3.922857 1.090761 2.130186 0.000000 6 H 2.129145 1.090382 3.922533 3.441849 5.013119 7 C 2.874094 2.525886 1.473607 2.469604 2.188049 8 C 2.469310 1.473256 2.527161 2.876268 3.499405 9 C 4.216711 3.779266 2.441674 3.674770 2.637953 10 C 3.675091 2.442092 3.780464 4.218931 4.658005 11 O 4.093043 4.187512 3.624895 3.799110 3.954059 12 S 3.665429 3.551358 4.015604 3.897277 4.655301 13 O 3.600674 3.638309 4.704624 4.181866 5.457638 14 H 1.089851 2.134155 3.393884 2.184985 4.306662 15 H 2.184496 3.394317 2.134137 1.088948 2.493729 16 H 4.599676 3.451999 4.218691 4.918455 4.922185 17 H 4.045045 2.703180 4.663617 4.878829 5.613187 18 H 4.917553 4.218820 3.452259 4.600405 3.717986 19 H 4.875458 4.662028 2.700914 4.042720 2.436403 6 7 8 9 10 6 H 0.000000 7 C 3.498886 0.000000 8 C 2.188603 1.487576 0.000000 9 C 4.658069 1.343476 2.485797 0.000000 10 C 2.640326 2.486132 1.343591 2.941566 0.000000 11 O 4.853585 3.758145 4.027768 4.331670 4.742951 12 S 3.948640 3.947328 3.678856 4.748260 4.253859 13 O 3.764639 4.799101 4.260960 5.807122 4.866061 14 H 2.491308 3.962498 3.471183 5.304265 4.573594 15 H 4.305395 3.471193 3.963683 4.573196 5.305445 16 H 3.720205 2.770161 2.140496 2.698830 1.079962 17 H 2.441527 3.486279 2.137001 4.020907 1.079595 18 H 4.924146 2.141169 2.770862 1.080079 2.700023 19 H 5.612846 2.136575 3.486142 1.080332 4.021628 11 12 13 14 15 11 O 0.000000 12 S 1.406482 0.000000 13 O 2.624341 1.407374 0.000000 14 H 4.696499 4.132417 3.694063 0.000000 15 H 4.249968 4.467016 4.603942 2.459442 0.000000 16 H 5.110850 4.816435 5.626290 5.560331 6.001808 17 H 5.332545 4.585733 4.958268 4.766114 5.937501 18 H 4.895885 5.178200 6.263185 6.001808 5.560656 19 H 4.647115 5.328570 6.453348 5.935199 4.763765 16 17 18 19 16 H 0.000000 17 H 1.800010 0.000000 18 H 2.081769 3.721782 0.000000 19 H 3.721744 5.101031 1.801019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638290 0.6781140 0.6617171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3788288184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154533881E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 -0.000108560 -0.000003335 0.000104297 2 6 -0.000126146 0.000005751 0.000134534 3 6 0.000002410 0.000025286 -0.000002264 4 6 -0.000031372 0.000031345 0.000031390 5 1 0.000008144 0.000012995 -0.000000823 6 1 -0.000019382 -0.000008765 0.000012197 7 6 -0.000037796 0.000017299 0.000044627 8 6 -0.000071879 0.000014104 0.000089541 9 6 -0.000048838 0.000021410 0.000050748 10 6 -0.000061681 0.000016910 0.000074366 11 8 0.000319157 -0.000047519 -0.000201645 12 16 0.000290229 -0.000104194 -0.000301950 13 8 -0.000086488 0.000012307 -0.000069827 14 1 -0.000015348 -0.000002423 0.000008609 15 1 -0.000000661 0.000006461 0.000000135 16 1 0.000003146 0.000001332 0.000007041 17 1 -0.000008914 -0.000001125 0.000007296 18 1 -0.000004595 -0.000002715 0.000009249 19 1 -0.000001426 0.000004876 0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319157 RMS 0.000087615 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031800603 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25033 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279026 -0.390475 2.029702 2 6 0 -0.258855 0.786409 1.655832 3 6 0 -1.201212 -1.648220 0.557536 4 6 0 -0.199487 -1.643527 1.457626 5 1 0 -1.566436 -2.576574 0.116497 6 1 0 0.089503 1.729700 2.077447 7 6 0 -1.860535 -0.408380 0.110798 8 6 0 -1.343495 0.872680 0.662560 9 6 0 -2.884805 -0.464919 -0.756721 10 6 0 -1.818900 2.071261 0.284919 11 8 0 1.298476 -0.771723 -1.948141 12 16 0 1.777994 0.355773 -1.257517 13 8 0 2.799491 0.656655 -0.337453 14 1 0 1.084448 -0.449556 2.761493 15 1 0 0.284930 -2.561463 1.787123 16 1 0 -2.609551 2.201259 -0.439146 17 1 0 -1.453609 3.006730 0.681163 18 1 0 -3.413816 0.404470 -1.118490 19 1 0 -3.264230 -1.389672 -1.166571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 3.441673 3.922878 1.090754 2.130200 0.000000 6 H 2.129165 1.090372 3.922553 3.441854 5.013129 7 C 2.874063 2.525872 1.473596 2.469537 2.188057 8 C 2.469254 1.473253 2.527095 2.876140 3.499320 9 C 4.216578 3.779134 2.441712 3.674695 2.638124 10 C 3.675011 2.442128 3.780264 4.218695 4.657733 11 O 4.124059 4.223941 3.646246 3.821411 3.965847 12 S 3.689120 3.580755 4.023193 3.908918 4.655297 13 O 3.612845 3.652876 4.703093 4.184139 5.451712 14 H 1.089822 2.134141 3.393886 2.184977 4.306668 15 H 2.184506 3.394287 2.134131 1.088960 2.493747 16 H 4.599584 3.452029 4.218446 4.918184 4.921841 17 H 4.044946 2.703191 4.663427 4.878587 5.612919 18 H 4.917330 4.218592 3.452277 4.600280 3.718149 19 H 4.875369 4.661927 2.701006 4.042709 2.436700 6 7 8 9 10 6 H 0.000000 7 C 3.498821 0.000000 8 C 2.188578 1.487578 0.000000 9 C 4.657830 1.343472 2.485794 0.000000 10 C 2.640421 2.486096 1.343584 2.941663 0.000000 11 O 4.891226 3.788219 4.061999 4.360442 4.773588 12 S 3.982545 3.961706 3.701025 4.760886 4.273132 13 O 3.785129 4.801153 4.267438 5.809040 4.870112 14 H 2.491384 3.962424 3.471129 5.304059 4.573551 15 H 4.305411 3.471146 3.963553 4.573168 5.305172 16 H 3.720283 2.770141 2.140509 2.699098 1.079953 17 H 2.441640 3.486242 2.136970 4.020968 1.079606 18 H 4.923768 2.141158 2.770846 1.080077 2.700278 19 H 5.612634 2.136578 3.486141 1.080327 4.021673 11 12 13 14 15 11 O 0.000000 12 S 1.406466 0.000000 13 O 2.624429 1.407304 0.000000 14 H 4.725490 4.157163 3.710599 0.000000 15 H 4.264111 4.473180 4.603599 2.459426 0.000000 16 H 5.136961 4.829710 5.626178 5.560264 6.001485 17 H 5.363200 4.607528 4.964805 4.766069 5.937208 18 H 4.927215 5.193900 6.267280 6.001500 5.560582 19 H 4.670225 5.336561 6.453186 5.935023 4.763816 16 17 18 19 16 H 0.000000 17 H 1.800022 0.000000 18 H 2.082499 3.721951 0.000000 19 H 3.721900 5.101061 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604292 0.6738126 0.6572397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0375357350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA2_productopt_endo_TS2_IRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602333003E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098194 -0.000002642 0.000090647 2 6 -0.000115186 0.000005385 0.000122564 3 6 0.000005538 0.000026423 -0.000006725 4 6 -0.000023444 0.000033108 0.000024057 5 1 0.000008307 0.000013879 -0.000000586 6 1 -0.000018444 -0.000009584 0.000010510 7 6 -0.000033772 0.000016810 0.000040199 8 6 -0.000066292 0.000013743 0.000082621 9 6 -0.000045998 0.000021131 0.000047598 10 6 -0.000059068 0.000017286 0.000070523 11 8 0.000307237 -0.000035697 -0.000178135 12 16 0.000246180 -0.000117021 -0.000266888 13 8 -0.000081619 0.000010681 -0.000068318 14 1 -0.000014154 -0.000002464 0.000007127 15 1 -0.000000169 0.000007231 -0.000000528 16 1 0.000002891 0.000001411 0.000007017 17 1 -0.000008649 -0.000001315 0.000006743 18 1 -0.000003889 -0.000003451 0.000009186 19 1 -0.000001274 0.000005084 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307237 RMS 0.000079806 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035690275 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55352 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55352 2 -0.01986 -14.25033 3 -0.01981 -13.94714 4 -0.01975 -13.64395 5 -0.01970 -13.34075 6 -0.01963 -13.03754 7 -0.01957 -12.73434 8 -0.01949 -12.43113 9 -0.01942 -12.12792 10 -0.01933 -11.82471 11 -0.01924 -11.52151 12 -0.01915 -11.21830 13 -0.01905 -10.91510 14 -0.01894 -10.61190 15 -0.01883 -10.30870 16 -0.01871 -10.00550 17 -0.01858 -9.70229 18 -0.01844 -9.39909 19 -0.01829 -9.09588 20 -0.01812 -8.79267 21 -0.01795 -8.48946 22 -0.01775 -8.18624 23 -0.01754 -7.88303 24 -0.01732 -7.57981 25 -0.01707 -7.27660 26 -0.01680 -6.97338 27 -0.01650 -6.67018 28 -0.01618 -6.36697 29 -0.01582 -6.06378 30 -0.01544 -5.76059 31 -0.01501 -5.45740 32 -0.01455 -5.15421 33 -0.01404 -4.85101 34 -0.01349 -4.54782 35 -0.01288 -4.24461 36 -0.01222 -3.94140 37 -0.01150 -3.63819 38 -0.01071 -3.33496 39 -0.00985 -3.03174 40 -0.00891 -2.72852 41 -0.00791 -2.42530 42 -0.00683 -2.12209 43 -0.00569 -1.81888 44 -0.00451 -1.51569 45 -0.00330 -1.21252 46 -0.00213 -0.90936 47 -0.00109 -0.60622 48 -0.00031 -0.30312 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90951 53 -0.00771 1.21271 54 -0.01202 1.51590 55 -0.01677 1.81908 56 -0.02155 2.12219 57 -0.02596 2.42514 58 -0.02969 2.72769 59 -0.03265 3.02980 60 -0.03489 3.33181 61 -0.03653 3.63355 62 -0.03770 3.93473 63 -0.03853 4.23635 64 -0.03913 4.53840 65 -0.03957 4.84027 66 -0.03989 5.14194 67 -0.04011 5.44382 68 -0.04028 5.74613 69 -0.04040 6.04882 70 -0.04048 6.35143 71 -0.04052 6.65038 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279026 -0.390475 2.029702 2 6 0 -0.258855 0.786409 1.655832 3 6 0 -1.201212 -1.648220 0.557536 4 6 0 -0.199487 -1.643527 1.457626 5 1 0 -1.566436 -2.576574 0.116497 6 1 0 0.089503 1.729700 2.077447 7 6 0 -1.860535 -0.408380 0.110798 8 6 0 -1.343495 0.872680 0.662560 9 6 0 -2.884805 -0.464919 -0.756721 10 6 0 -1.818900 2.071261 0.284919 11 8 0 1.298476 -0.771723 -1.948141 12 16 0 1.777994 0.355773 -1.257517 13 8 0 2.799491 0.656655 -0.337453 14 1 0 1.084448 -0.449556 2.761493 15 1 0 0.284930 -2.561463 1.787123 16 1 0 -2.609551 2.201259 -0.439146 17 1 0 -1.453609 3.006730 0.681163 18 1 0 -3.413816 0.404470 -1.118490 19 1 0 -3.264230 -1.389672 -1.166571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 H 3.441673 3.922878 1.090754 2.130200 0.000000 6 H 2.129165 1.090372 3.922553 3.441854 5.013129 7 C 2.874063 2.525872 1.473596 2.469537 2.188057 8 C 2.469254 1.473253 2.527095 2.876140 3.499320 9 C 4.216578 3.779134 2.441712 3.674695 2.638124 10 C 3.675011 2.442128 3.780264 4.218695 4.657733 11 O 4.124059 4.223941 3.646246 3.821411 3.965847 12 S 3.689120 3.580755 4.023193 3.908918 4.655297 13 O 3.612845 3.652876 4.703093 4.184139 5.451712 14 H 1.089822 2.134141 3.393886 2.184977 4.306668 15 H 2.184506 3.394287 2.134131 1.088960 2.493747 16 H 4.599584 3.452029 4.218446 4.918184 4.921841 17 H 4.044946 2.703191 4.663427 4.878587 5.612919 18 H 4.917330 4.218592 3.452277 4.600280 3.718149 19 H 4.875369 4.661927 2.701006 4.042709 2.436700 6 7 8 9 10 6 H 0.000000 7 C 3.498821 0.000000 8 C 2.188578 1.487578 0.000000 9 C 4.657830 1.343472 2.485794 0.000000 10 C 2.640421 2.486096 1.343584 2.941663 0.000000 11 O 4.891226 3.788219 4.061999 4.360442 4.773588 12 S 3.982545 3.961706 3.701025 4.760886 4.273132 13 O 3.785129 4.801153 4.267438 5.809040 4.870112 14 H 2.491384 3.962424 3.471129 5.304059 4.573551 15 H 4.305411 3.471146 3.963553 4.573168 5.305172 16 H 3.720283 2.770141 2.140509 2.699098 1.079953 17 H 2.441640 3.486242 2.136970 4.020968 1.079606 18 H 4.923768 2.141158 2.770846 1.080077 2.700278 19 H 5.612634 2.136578 3.486141 1.080327 4.021673 11 12 13 14 15 11 O 0.000000 12 S 1.406466 0.000000 13 O 2.624429 1.407304 0.000000 14 H 4.725490 4.157163 3.710599 0.000000 15 H 4.264111 4.473180 4.603599 2.459426 0.000000 16 H 5.136961 4.829710 5.626178 5.560264 6.001485 17 H 5.363200 4.607528 4.964805 4.766069 5.937208 18 H 4.927215 5.193900 6.267280 6.001500 5.560582 19 H 4.670225 5.336561 6.453186 5.935023 4.763816 16 17 18 19 16 H 0.000000 17 H 1.800022 0.000000 18 H 2.082499 3.721951 0.000000 19 H 3.721900 5.101061 1.801009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604292 0.6738126 0.6572397 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 1 1 C 1S 0.00693 0.00204 0.33218 0.37223 -0.17147 2 1PX 0.00008 0.00101 -0.09144 -0.03972 0.01563 3 1PY 0.00087 0.00148 0.01931 -0.03685 -0.14314 4 1PZ -0.00361 -0.00036 -0.08296 -0.04131 0.00109 5 2 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 6 1PX 0.00165 0.00188 -0.04184 0.10039 0.02525 7 1PY -0.00223 0.00015 -0.09909 -0.14043 -0.01923 8 1PZ -0.00249 -0.00013 -0.05016 0.07804 0.02462 9 3 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 10 1PX 0.00187 -0.00047 0.03544 0.13770 -0.02857 11 1PY 0.00173 -0.00090 0.10379 -0.04091 0.02274 12 1PZ 0.00027 0.00070 0.04345 0.11850 -0.02101 13 4 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 14 1PX 0.00053 0.00077 -0.06144 -0.00039 -0.09577 15 1PY 0.00246 0.00022 0.09916 0.06867 -0.05842 16 1PZ -0.00161 0.00124 -0.04479 0.00681 -0.09173 17 5 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 18 6 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 19 7 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 20 1PX 0.00212 -0.00080 0.04964 0.11772 -0.07130 21 1PY 0.00019 0.00026 0.01426 -0.10817 -0.17646 22 1PZ 0.00053 0.00062 0.04398 0.09260 -0.07550 23 8 C 1S 0.00467 -0.00118 0.39663 -0.30005 -0.30263 24 1PX 0.00232 0.00078 0.01890 0.12522 -0.07425 25 1PY -0.00134 0.00104 -0.06325 -0.08140 -0.17601 26 1PZ -0.00016 0.00120 0.01038 0.10984 -0.07624 27 9 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 28 1PX 0.00077 -0.00105 0.08190 -0.07376 0.07967 29 1PY 0.00006 -0.00002 0.00969 -0.04141 -0.04784 30 1PZ 0.00038 -0.00049 0.06993 -0.06491 0.06300 31 10 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 32 1PX 0.00081 0.00015 0.03606 -0.01259 -0.06911 33 1PY -0.00094 0.00051 -0.09952 0.10738 0.06288 34 1PZ 0.00014 0.00029 0.02735 -0.00636 -0.05985 35 11 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 36 1PX 0.10941 -0.04763 -0.00381 -0.00064 0.00008 37 1PY 0.19117 -0.15294 -0.00329 -0.00102 -0.00083 38 1PZ 0.14000 -0.07886 -0.00004 0.00078 -0.00017 39 12 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 40 1PX 0.10948 0.28316 -0.00756 -0.00229 0.00481 41 1PY -0.17143 0.26797 0.00274 -0.00185 -0.00056 42 1PZ 0.04495 0.30364 0.00668 0.00211 -0.00137 43 1D 0 0.00121 0.01812 0.00015 0.00008 -0.00011 44 1D+1 0.08019 0.03572 -0.00150 -0.00074 0.00067 45 1D-1 0.06866 -0.02886 -0.00139 -0.00046 -0.00007 46 1D+2 -0.00217 0.05794 0.00027 -0.00029 0.00042 47 1D-2 0.05617 -0.01296 -0.00090 -0.00027 0.00020 48 13 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 49 1PX -0.17787 -0.13668 0.00015 0.00020 0.00061 50 1PY -0.08344 -0.02113 0.00093 -0.00027 -0.00064 51 1PZ -0.16845 -0.11830 0.00397 0.00240 -0.00220 52 14 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 53 15 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 54 16 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 55 17 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 56 18 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 57 19 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 6 7 8 9 10 O O O O O Eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 1 1 C 1S 0.28866 0.28628 0.09335 0.00497 -0.23714 2 1PX 0.01447 0.08452 0.00483 -0.00140 -0.10142 3 1PY 0.20083 -0.20042 -0.23176 0.00135 -0.08322 4 1PZ 0.03363 0.05543 -0.01955 0.00539 -0.10209 5 2 C 1S 0.28626 -0.20877 -0.27754 0.00072 0.13999 6 1PX 0.12096 0.11050 -0.09319 -0.00206 -0.18284 7 1PY -0.10918 -0.06965 -0.16031 -0.00246 0.16078 8 1PZ 0.10104 0.09416 -0.09964 0.00636 -0.15238 9 3 C 1S -0.28921 -0.20615 -0.27735 0.00167 -0.13960 10 1PX -0.13408 0.10097 0.04616 -0.00397 0.19679 11 1PY 0.08377 -0.09147 0.19357 0.00211 -0.13137 12 1PZ -0.10911 0.08152 0.06104 -0.00089 0.16200 13 4 C 1S -0.29143 0.28501 0.09427 -0.00300 0.24079 14 1PX 0.11231 0.16552 0.14130 -0.00151 0.00987 15 1PY 0.12538 0.01146 0.12018 0.00192 -0.16676 16 1PZ 0.11545 0.15051 0.13987 0.00248 -0.01060 17 5 H 1S -0.11844 -0.08369 -0.24873 0.00074 -0.07515 18 6 H 1S 0.11782 -0.08481 -0.25006 -0.00016 0.07674 19 7 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 20 1PX -0.14821 -0.19096 0.08155 0.00016 -0.07589 21 1PY 0.00426 0.05988 0.28690 -0.00076 0.17735 22 1PZ -0.12233 -0.15732 0.09436 0.00349 -0.04279 23 8 C 1S -0.13999 -0.17032 0.22442 0.00140 0.19716 24 1PX 0.07243 -0.13555 -0.13186 -0.00553 0.14302 25 1PY -0.16453 0.18717 -0.24691 -0.00163 0.01679 26 1PZ 0.06085 -0.11148 -0.13753 0.00180 0.13723 27 9 C 1S 0.34864 0.29473 -0.16872 -0.00547 0.25676 28 1PX 0.02705 -0.07858 0.10024 0.00288 -0.17410 29 1PY -0.00894 0.04625 0.12616 -0.00011 0.05073 30 1PZ 0.02288 -0.06289 0.09610 0.00368 -0.13945 31 10 C 1S -0.34467 0.29850 -0.16995 0.00171 -0.25436 32 1PX -0.02043 -0.06864 -0.02572 -0.00227 0.11617 33 1PY 0.02539 0.06665 -0.18535 -0.00054 -0.16900 34 1PZ -0.01620 -0.05881 -0.03448 0.00104 0.10100 35 11 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 36 1PX -0.00007 0.00171 0.00061 -0.09318 -0.00127 37 1PY 0.00035 -0.00077 0.00149 -0.24899 -0.00328 38 1PZ 0.00000 -0.00104 0.00088 -0.14299 -0.00219 39 12 S 1S 0.00017 -0.00256 0.00180 -0.51975 -0.00619 40 1PX -0.00204 0.00318 -0.00033 0.03587 -0.00051 41 1PY -0.00028 -0.00183 -0.00086 -0.05595 0.00054 42 1PZ 0.00160 -0.00139 -0.00005 0.01590 0.00031 43 1D 0 0.00025 0.00007 -0.00010 -0.00048 -0.00012 44 1D+1 -0.00036 0.00018 -0.00003 0.01392 0.00006 45 1D-1 0.00001 0.00008 -0.00031 0.01123 0.00024 46 1D+2 -0.00028 -0.00020 0.00026 -0.00082 0.00003 47 1D-2 -0.00013 -0.00008 -0.00008 0.00835 0.00013 48 13 O 1S -0.00337 0.00126 -0.00077 0.52088 0.00671 49 1PX -0.00113 0.00115 0.00023 0.22328 0.00322 50 1PY -0.00002 -0.00093 -0.00118 0.05233 0.00177 51 1PZ 0.00199 0.00032 -0.00113 0.19718 0.00171 52 14 H 1S 0.14094 0.19215 0.04473 0.00380 -0.19215 53 15 H 1S -0.14175 0.19124 0.04572 -0.00234 0.19578 54 16 H 1S -0.13709 0.20176 -0.07569 0.00103 -0.21285 55 17 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 56 18 H 1S 0.13945 0.19964 -0.07477 -0.00418 0.21404 57 19 H 1S 0.15419 0.14294 -0.18506 -0.00397 0.16677 11 12 13 14 15 O O O O O Eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 1 1 C 1S -0.03361 -0.03026 -0.18690 -0.00740 0.00091 2 1PX -0.27933 0.02758 -0.12183 0.03635 0.00774 3 1PY 0.06147 0.31926 0.00107 0.00182 -0.00204 4 1PZ -0.24968 0.06106 -0.10802 -0.03191 -0.00228 5 2 C 1S -0.00725 0.07383 0.17530 -0.00504 -0.00288 6 1PX -0.05109 0.21840 0.04893 0.03366 0.00980 7 1PY -0.27719 -0.05447 0.20287 0.00897 0.00295 8 1PZ -0.07514 0.20073 0.07264 -0.03636 -0.00955 9 3 C 1S -0.01011 0.07411 -0.17518 -0.00335 0.00070 10 1PX 0.13777 0.15713 0.08742 0.02174 0.00252 11 1PY 0.20717 -0.23016 0.16987 0.00197 0.00194 12 1PZ 0.14580 0.11087 0.10416 -0.02814 -0.00461 13 4 C 1S -0.03163 -0.02917 0.18751 -0.00139 0.00053 14 1PX -0.18930 -0.17406 0.06873 0.02932 0.00313 15 1PY 0.29364 -0.20948 -0.14491 -0.00412 0.00000 16 1PZ -0.13915 -0.18121 0.04862 -0.02622 -0.00098 17 5 H 1S -0.18507 0.09309 -0.24115 0.00065 0.00003 18 6 H 1S -0.18579 0.09413 0.24334 0.00204 0.00086 19 7 C 1S -0.09894 -0.02677 0.21168 0.00016 -0.00052 20 1PX 0.12215 -0.02320 -0.13613 0.02367 0.01169 21 1PY 0.00899 0.30762 0.01172 0.00349 0.00069 22 1PZ 0.10903 0.00395 -0.10242 -0.02663 -0.00685 23 8 C 1S -0.09830 -0.02406 -0.20859 -0.00382 -0.00134 24 1PX 0.06171 -0.20344 0.06404 0.02840 0.01179 25 1PY -0.14876 -0.13472 -0.14958 -0.00151 -0.00162 26 1PZ 0.04411 -0.19014 0.06472 -0.03203 -0.01454 27 9 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 28 1PX -0.21291 -0.02579 0.26362 0.01180 0.00103 29 1PY 0.05426 0.34050 0.08534 0.00237 0.00050 30 1PZ -0.17218 0.00744 0.23508 -0.01475 -0.00868 31 10 C 1S 0.08722 -0.03369 0.03056 -0.00077 -0.00084 32 1PX -0.13778 -0.22284 -0.08654 0.01319 0.00595 33 1PY 0.21530 -0.16013 0.35074 0.00466 0.00118 34 1PZ -0.11781 -0.21230 -0.05455 -0.01968 -0.01055 35 11 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 36 1PX -0.00324 0.00162 0.00081 -0.34465 -0.40877 37 1PY -0.00122 0.00031 0.00053 -0.10889 0.29347 38 1PZ 0.00278 -0.00081 -0.00302 0.41740 -0.26367 39 12 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 40 1PX -0.00373 0.00159 0.00123 -0.38138 -0.29551 41 1PY -0.00159 0.00025 0.00258 -0.12068 0.45053 42 1PZ 0.00349 -0.00120 -0.00212 0.46231 -0.12919 43 1D 0 -0.00022 0.00017 0.00004 0.01330 0.02694 44 1D+1 -0.00015 0.00005 0.00006 0.01328 0.04224 45 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06597 46 1D+2 0.00017 -0.00015 0.00000 -0.02308 0.01776 47 1D-2 0.00027 -0.00007 0.00023 0.01833 0.08490 48 13 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09032 49 1PX 0.00093 -0.00084 0.00030 -0.34551 -0.13254 50 1PY -0.00022 0.00026 0.00321 -0.10876 0.55307 51 1PZ 0.00213 -0.00032 -0.00221 0.41972 0.03256 52 14 H 1S -0.26430 0.01205 -0.20526 0.00153 0.00327 53 15 H 1S -0.26063 0.01274 0.20891 0.00598 0.00075 54 16 H 1S 0.18632 0.17911 0.10966 0.00259 0.00181 55 17 H 1S 0.10294 -0.20206 0.19342 0.00080 -0.00065 56 18 H 1S 0.18692 0.17795 -0.10880 0.00084 0.00211 57 19 H 1S 0.10124 -0.19752 -0.19394 -0.00033 0.00178 16 17 18 19 20 O O O O O Eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 1 1 C 1S -0.00053 -0.02784 0.04833 0.06524 0.00110 2 1PX 0.00130 0.19521 -0.21768 0.08333 -0.24043 3 1PY -0.00023 -0.13363 0.08596 -0.04530 -0.02722 4 1PZ 0.00531 0.17922 -0.19555 0.10035 0.25144 5 2 C 1S 0.00122 -0.06482 -0.02247 -0.07458 0.00402 6 1PX -0.00192 0.12728 0.12053 -0.11247 -0.25082 7 1PY 0.00411 0.40378 -0.16579 -0.04963 -0.03199 8 1PZ 0.00402 0.17189 0.08657 -0.07825 0.26159 9 3 C 1S 0.00018 0.06316 -0.02873 0.07134 -0.00298 10 1PX 0.00139 0.16768 0.15167 0.02315 -0.23769 11 1PY 0.00241 0.37494 -0.06206 -0.14589 -0.03750 12 1PZ -0.00009 0.20326 0.13237 0.03348 0.25817 13 4 C 1S -0.00010 0.03129 0.05041 -0.06555 -0.00016 14 1PX -0.00033 -0.20543 -0.15886 -0.10404 -0.22595 15 1PY -0.00164 0.18817 0.19946 0.07405 -0.02906 16 1PZ -0.00061 -0.15164 -0.12159 -0.05711 0.26075 17 5 H 1S -0.00185 -0.29789 -0.05691 0.10363 0.00476 18 6 H 1S 0.00361 0.29561 -0.06805 -0.11003 -0.00325 19 7 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00808 20 1PX 0.00359 0.11356 -0.29798 -0.10707 -0.26597 21 1PY 0.00000 -0.07419 -0.04415 0.11505 -0.03159 22 1PZ -0.00030 0.10155 -0.25715 -0.03697 0.30986 23 8 C 1S -0.00046 -0.04765 -0.05655 -0.00735 0.00837 24 1PX 0.00074 -0.11739 -0.11855 0.08315 -0.28135 25 1PY -0.00123 0.11429 0.35908 -0.04122 -0.01775 26 1PZ 0.00002 -0.08758 -0.09014 0.11952 0.30593 27 9 C 1S 0.00021 0.02316 0.02211 0.03794 -0.00501 28 1PX -0.00084 -0.10853 0.27363 0.02273 -0.16566 29 1PY 0.00051 0.05010 -0.06687 0.47254 -0.05962 30 1PZ -0.00270 -0.07880 0.22302 0.09171 0.19866 31 10 C 1S -0.00027 -0.02185 0.02463 -0.03785 0.00465 32 1PX 0.00017 0.08488 0.17115 0.26347 -0.21122 33 1PY 0.00182 -0.10669 -0.27056 0.30106 -0.03432 34 1PZ -0.00012 0.08193 0.14281 0.29107 0.16998 35 11 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 36 1PX 0.12136 0.00112 -0.00641 -0.00465 -0.04638 37 1PY 0.49914 -0.00409 0.00496 0.00082 0.00771 38 1PZ 0.23159 0.00039 0.00442 0.00247 0.04353 39 12 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 40 1PX -0.20910 0.00201 -0.00745 -0.00389 -0.03815 41 1PY -0.20506 -0.00043 0.00095 0.00087 -0.00216 42 1PZ -0.22646 0.00298 0.00241 0.00307 0.03812 43 1D 0 -0.01330 0.00043 0.00028 0.00040 0.00345 44 1D+1 -0.02636 0.00025 0.00051 0.00058 0.00751 45 1D-1 0.02063 -0.00006 0.00059 0.00015 0.00238 46 1D+2 -0.04252 -0.00033 -0.00053 -0.00017 -0.00357 47 1D-2 0.00869 -0.00034 0.00130 0.00058 0.00763 48 13 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 49 1PX 0.43434 -0.00599 -0.00258 -0.00478 -0.05727 50 1PY 0.01760 -0.00188 0.00448 0.00082 0.00500 51 1PZ 0.36170 0.00093 0.00667 0.00406 0.04618 52 14 H 1S 0.00321 0.18160 -0.19463 0.13582 -0.00452 53 15 H 1S 0.00072 -0.19683 -0.17745 -0.13183 0.00222 54 16 H 1S 0.00011 -0.10129 -0.18121 -0.25274 0.02744 55 17 H 1S 0.00104 -0.02723 -0.08254 0.31001 -0.02636 56 18 H 1S 0.00136 0.09460 -0.18900 0.24258 -0.02480 57 19 H 1S 0.00069 0.02137 -0.08294 -0.30232 0.02266 21 22 23 24 25 O O O O O Eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 1 1 C 1S -0.01758 0.02831 0.00194 0.00033 0.02021 2 1PX 0.11482 0.20632 -0.01055 0.00492 -0.14287 3 1PY 0.34301 -0.14902 -0.00353 -0.00085 -0.21577 4 1PZ 0.14667 0.15441 0.01871 -0.00605 -0.13664 5 2 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 6 1PX 0.08310 -0.23190 -0.01712 0.00577 0.15067 7 1PY -0.23794 0.12903 0.00194 0.00058 0.19366 8 1PZ 0.05618 -0.22044 0.01764 -0.00680 0.19274 9 3 C 1S -0.07210 -0.02077 -0.00156 0.00009 -0.02781 10 1PX 0.18417 0.22361 0.01359 -0.00155 -0.00434 11 1PY 0.04430 -0.20923 -0.00252 -0.00223 -0.31044 12 1PZ 0.17498 0.16096 -0.00867 0.00102 -0.07158 13 4 C 1S -0.01255 -0.02775 -0.00083 -0.00032 0.01901 14 1PX -0.13766 -0.19593 0.00034 0.00168 0.05983 15 1PY -0.33186 0.14171 0.00257 0.00180 0.27985 16 1PZ -0.15614 -0.17830 -0.00578 -0.00132 0.06676 17 5 H 1S -0.16554 0.02068 0.00094 0.00163 0.24516 18 6 H 1S -0.15496 -0.02917 0.00202 -0.00002 0.24098 19 7 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 20 1PX 0.05216 -0.19066 0.00674 -0.00372 0.05571 21 1PY 0.16192 0.15692 0.00582 0.00163 0.38113 22 1PZ 0.06487 -0.15720 -0.01198 0.00501 0.05331 23 8 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 24 1PX -0.07976 0.20027 -0.00546 0.00054 -0.21868 25 1PY -0.14480 -0.13146 -0.00336 -0.00186 -0.25641 26 1PZ -0.08384 0.16404 0.00651 -0.00155 -0.18798 27 9 C 1S 0.02812 0.03801 0.00048 -0.00004 -0.02423 28 1PX -0.01488 0.18856 0.00934 -0.00358 -0.04074 29 1PY -0.33373 -0.20840 -0.00329 -0.00172 -0.18434 30 1PZ -0.03935 0.12896 -0.00730 0.00372 -0.07597 31 10 C 1S 0.02930 -0.03681 -0.00057 -0.00016 -0.02535 32 1PX 0.18851 -0.20951 -0.00595 0.00077 0.06796 33 1PY 0.17642 0.09378 0.00202 0.00121 0.15970 34 1PZ 0.18252 -0.20120 0.00417 -0.00084 0.09704 35 11 O 1S 0.00054 0.00029 0.00048 -0.00315 -0.00030 36 1PX 0.00049 0.00544 -0.41391 0.53685 0.00099 37 1PY -0.00005 0.00132 -0.14598 -0.26882 0.00256 38 1PZ -0.00216 -0.00891 0.53470 0.34124 -0.00493 39 12 S 1S 0.00018 0.00074 -0.00035 -0.00008 -0.00041 40 1PX 0.00025 0.00040 -0.00044 0.04318 0.00004 41 1PY 0.00082 0.00076 0.00068 0.03835 -0.00086 42 1PZ 0.00001 -0.00096 0.00336 0.04495 -0.00013 43 1D 0 0.00059 0.00200 -0.17034 -0.04407 0.00158 44 1D+1 0.00023 -0.00024 -0.01321 -0.09394 0.00076 45 1D-1 0.00018 0.00026 -0.05826 0.07930 0.00028 46 1D+2 0.00001 -0.00016 0.04702 -0.15581 0.00019 47 1D-2 -0.00020 -0.00174 0.09652 0.03264 -0.00071 48 13 O 1S -0.00057 -0.00008 -0.00018 0.00235 0.00000 49 1PX -0.00261 -0.00271 0.42512 -0.11223 -0.00378 50 1PY -0.00035 -0.00334 0.15949 0.67069 -0.00396 51 1PZ 0.00120 0.00509 -0.51887 0.11243 0.00386 52 14 H 1S 0.11636 0.23858 0.00387 -0.00014 -0.14964 53 15 H 1S 0.12413 -0.23453 -0.00338 -0.00112 -0.15301 54 16 H 1S -0.18188 0.20568 0.00090 -0.00012 -0.11057 55 17 H 1S 0.22763 -0.07359 0.00078 0.00079 0.16235 56 18 H 1S -0.18862 -0.20877 -0.00353 -0.00087 -0.11587 57 19 H 1S 0.24261 0.07343 0.00234 0.00102 0.16598 26 27 28 29 30 O O O O V Eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 -0.02935 1 1 C 1S -0.00019 -0.00049 -0.00066 -0.00016 -0.00097 2 1PX -0.26294 0.22135 -0.00890 -0.21130 -0.23010 3 1PY -0.03527 0.01343 -0.00085 -0.02414 -0.02815 4 1PZ 0.28389 -0.25386 0.00903 0.23049 0.25158 5 2 C 1S 0.00167 -0.00233 -0.00179 -0.00145 0.00240 6 1PX -0.09736 0.32517 -0.00848 -0.25133 0.24090 7 1PY -0.00735 0.04730 -0.00168 -0.02736 0.02634 8 1PZ 0.10565 -0.32701 0.01065 0.27628 -0.26229 9 3 C 1S -0.00209 -0.00073 -0.00036 -0.00147 -0.00222 10 1PX -0.20267 -0.24863 0.00206 0.24458 0.24230 11 1PY -0.03391 -0.04950 0.00076 0.02943 0.02989 12 1PZ 0.22925 0.27170 -0.00244 -0.27320 -0.26806 13 4 C 1S 0.00131 -0.00049 -0.00004 0.00012 0.00080 14 1PX -0.32768 -0.10695 -0.00167 0.22436 -0.21109 15 1PY -0.03667 -0.00123 -0.00042 0.02906 -0.02652 16 1PZ 0.36371 0.12876 0.00213 -0.24740 0.23401 17 5 H 1S 0.00204 0.01381 -0.00010 0.00272 0.00075 18 6 H 1S 0.00449 0.01481 -0.00007 0.00223 -0.00015 19 7 C 1S -0.00044 0.00187 -0.00047 -0.00158 0.00083 20 1PX 0.17284 -0.26914 0.00280 -0.15399 0.15617 21 1PY 0.02439 -0.00800 -0.00032 -0.01805 0.01739 22 1PZ -0.20989 0.32808 -0.00388 0.17768 -0.18379 23 8 C 1S -0.00055 0.00096 -0.00157 -0.00055 -0.00156 24 1PX 0.28686 0.16570 -0.01202 0.15272 0.17253 25 1PY 0.01245 -0.00479 0.00019 0.01046 0.01337 26 1PZ -0.30879 -0.20825 0.01130 -0.16296 -0.18883 27 9 C 1S 0.00164 -0.00181 -0.00005 0.00248 0.00172 28 1PX 0.16764 -0.27374 0.00488 -0.28669 -0.28328 29 1PY 0.02217 -0.03689 0.00057 -0.03174 -0.03332 30 1PZ -0.19549 0.31626 -0.00549 0.34567 0.34063 31 10 C 1S -0.00152 -0.00058 -0.00023 0.00316 -0.00320 32 1PX 0.28382 0.18736 -0.01304 0.30823 -0.30304 33 1PY 0.02271 0.01739 -0.00145 0.01570 -0.01578 34 1PZ -0.30307 -0.19791 0.01440 -0.33149 0.32300 35 11 O 1S 0.00045 0.00160 0.01038 -0.00066 0.00107 36 1PX 0.00610 -0.01236 -0.02112 0.00081 0.02870 37 1PY -0.00946 -0.01145 -0.48325 -0.00489 0.00684 38 1PZ 0.00926 0.00664 -0.13756 -0.00268 -0.02168 39 12 S 1S 0.00135 0.00940 0.51268 0.00489 -0.00518 40 1PX -0.00286 -0.00323 -0.15799 -0.00148 -0.04176 41 1PY -0.00116 0.00487 0.24747 0.00255 -0.00479 42 1PZ 0.00517 -0.00221 -0.07066 -0.00271 0.04117 43 1D 0 -0.00010 -0.00745 -0.02214 0.00158 -0.00197 44 1D+1 -0.00077 -0.00678 -0.22910 -0.00067 0.00101 45 1D-1 -0.00085 -0.00795 -0.21777 -0.00148 0.00655 46 1D+2 -0.00160 0.00382 -0.00996 -0.00066 0.00310 47 1D-2 -0.00200 -0.00263 -0.19898 -0.00225 -0.00234 48 13 O 1S -0.00017 0.00098 0.00943 0.00061 0.00207 49 1PX -0.00763 0.04167 0.38916 -0.00675 0.01828 50 1PY -0.00654 -0.00619 -0.09155 -0.00205 -0.00078 51 1PZ 0.00837 -0.02039 0.30307 0.00923 -0.02888 52 14 H 1S -0.00151 -0.00778 -0.00001 0.00007 -0.00056 53 15 H 1S -0.00342 -0.00747 0.00055 0.00070 -0.00020 54 16 H 1S -0.00222 -0.00430 -0.00011 -0.00060 0.00115 55 17 H 1S 0.00274 0.00560 -0.00005 -0.00215 0.00113 56 18 H 1S 0.00089 -0.00377 0.00002 -0.00016 -0.00026 57 19 H 1S -0.00191 0.00656 -0.00008 -0.00180 -0.00052 31 32 33 34 35 V V V V V Eigenvalues -- -0.01482 0.01537 0.03740 0.03806 0.09356 1 1 C 1S -0.00225 0.00099 -0.00023 -0.00256 -0.00030 2 1PX 0.00777 -0.00267 0.09810 -0.34148 0.22859 3 1PY 0.00028 -0.00055 0.01067 -0.03959 0.02311 4 1PZ -0.00668 0.00332 -0.10678 0.37524 -0.24793 5 2 C 1S -0.00381 -0.00049 -0.00177 -0.00089 -0.00808 6 1PX -0.02706 0.00139 -0.24394 0.23073 -0.21968 7 1PY -0.00245 -0.00033 -0.02688 0.02453 -0.02805 8 1PZ 0.03038 -0.00038 0.26456 -0.24317 0.25641 9 3 C 1S -0.00046 0.00049 -0.00181 -0.00080 -0.00318 10 1PX -0.02385 -0.00510 -0.31424 -0.08826 0.24473 11 1PY -0.00346 -0.00083 -0.04563 -0.01245 0.02717 12 1PZ 0.02588 0.00570 0.35215 0.09814 -0.26282 13 4 C 1S -0.00194 0.00065 0.00053 0.00001 -0.00278 14 1PX 0.01981 0.01165 0.23646 0.25776 -0.22885 15 1PY 0.00118 0.00148 0.02985 0.03467 -0.03097 16 1PZ -0.02272 -0.01247 -0.26521 -0.28273 0.25931 17 5 H 1S 0.00028 -0.00021 -0.00347 0.00270 0.00422 18 6 H 1S 0.00062 -0.00028 0.00354 0.00115 0.00520 19 7 C 1S -0.00141 -0.00010 -0.00166 -0.00047 -0.00349 20 1PX -0.01506 -0.00898 0.16450 -0.28523 -0.28314 21 1PY -0.00211 -0.00132 0.01194 -0.03051 -0.03874 22 1PZ 0.01654 0.01052 -0.19609 0.33823 0.34013 23 8 C 1S -0.00283 -0.00087 0.00454 0.00144 0.00653 24 1PX -0.01351 -0.00045 0.31060 0.17047 0.29800 25 1PY -0.00033 -0.00001 0.01666 0.00893 0.01284 26 1PZ 0.01178 -0.00012 -0.33717 -0.18575 -0.30882 27 9 C 1S 0.00005 -0.00011 0.00077 -0.00014 0.00462 28 1PX 0.02215 0.00958 -0.15099 0.25443 0.17888 29 1PY 0.00252 0.00100 -0.01768 0.02913 0.01950 30 1PZ -0.02594 -0.01156 0.18164 -0.30085 -0.20147 31 10 C 1S 0.00006 -0.00074 -0.00273 -0.00077 0.00152 32 1PX 0.01601 -0.00174 -0.27644 -0.14513 -0.17234 33 1PY 0.00011 -0.00017 -0.01502 -0.00948 -0.01441 34 1PZ -0.01674 0.00168 0.29591 0.15696 0.18931 35 11 O 1S -0.00013 0.09986 -0.00099 -0.00166 -0.00118 36 1PX 0.26912 0.33246 -0.00396 -0.01077 0.00012 37 1PY 0.08233 -0.00076 -0.00312 0.00060 -0.00191 38 1PZ -0.32545 0.27639 0.00246 -0.00206 -0.00076 39 12 S 1S 0.00434 -0.16190 -0.00022 0.00261 -0.00005 40 1PX -0.49260 -0.39235 0.00538 0.01597 -0.00249 41 1PY -0.15106 0.60568 -0.00131 -0.01200 -0.00242 42 1PZ 0.59395 -0.17038 -0.00919 -0.00176 -0.00253 43 1D 0 -0.02481 -0.03548 0.00045 0.00104 0.00029 44 1D+1 -0.02006 0.14711 0.00043 -0.00343 0.00081 45 1D-1 0.05381 0.07807 -0.00154 -0.00183 -0.00048 46 1D+2 0.03875 -0.03518 0.00068 0.00029 0.00126 47 1D-2 -0.03517 0.02269 0.00043 -0.00013 -0.00012 48 13 O 1S -0.00032 0.09957 0.00080 -0.00255 0.00109 49 1PX 0.26976 -0.07796 -0.00493 -0.00074 -0.00167 50 1PY 0.08307 -0.39078 0.00087 0.00672 0.00092 51 1PZ -0.32217 -0.16377 0.00282 0.00771 -0.00148 52 14 H 1S 0.00072 -0.00026 0.00125 -0.00049 -0.00281 53 15 H 1S 0.00068 -0.00022 -0.00128 0.00121 -0.00203 54 16 H 1S -0.00015 0.00027 0.00054 0.00103 0.00280 55 17 H 1S 0.00011 0.00018 0.00267 0.00063 0.00058 56 18 H 1S -0.00005 0.00001 0.00187 -0.00006 0.00108 57 19 H 1S -0.00009 -0.00001 -0.00248 0.00067 -0.00131 36 37 38 39 40 V V V V V Eigenvalues -- 0.11128 0.13932 0.14223 0.15312 0.16726 1 1 C 1S -0.00081 -0.06969 -0.01072 0.18451 -0.16084 2 1PX -0.00029 0.07986 -0.06728 -0.14244 0.05522 3 1PY -0.00067 0.23416 0.09548 -0.30098 0.39275 4 1PZ -0.00139 0.09474 -0.05973 -0.16250 0.08906 5 2 C 1S -0.00086 -0.07916 0.17620 0.11982 0.14903 6 1PX -0.00548 0.13185 -0.31542 -0.15784 -0.23643 7 1PY -0.00147 0.10295 0.07787 -0.02575 0.15583 8 1PZ 0.00402 0.13742 -0.26983 -0.14277 -0.19830 9 3 C 1S 0.00087 0.05263 0.17566 -0.13218 -0.15569 10 1PX 0.00165 0.01575 -0.20076 0.08093 0.23320 11 1PY -0.00021 0.16204 0.33377 -0.21436 -0.20703 12 1PZ -0.00260 0.03917 -0.14861 0.04840 0.18364 13 4 C 1S 0.00027 0.07107 -0.00653 -0.18151 0.16126 14 1PX -0.00057 0.10885 -0.07818 -0.09558 0.20440 15 1PY -0.00062 0.21394 0.05825 -0.33646 0.27680 16 1PZ 0.00009 0.12082 -0.05734 -0.12584 0.21819 17 5 H 1S -0.00099 0.18790 0.01918 -0.04178 0.13566 18 6 H 1S 0.00041 -0.19194 -0.01203 0.04456 -0.13677 19 7 C 1S 0.00065 0.14578 -0.13105 0.38270 0.18885 20 1PX 0.00087 0.12093 -0.22381 0.21456 0.12946 21 1PY -0.00022 0.47521 0.33817 0.10975 -0.25277 22 1PZ -0.00133 0.14266 -0.14356 0.19878 0.09102 23 8 C 1S 0.00018 -0.11956 -0.17971 -0.37770 -0.18788 24 1PX 0.00257 0.27774 -0.27755 -0.02329 -0.20541 25 1PY -0.00023 0.37805 0.14418 0.29905 0.00432 26 1PZ -0.00444 0.27229 -0.26818 -0.00979 -0.19106 27 9 C 1S -0.00007 0.01731 -0.05525 -0.06196 -0.03383 28 1PX -0.00091 0.05087 -0.10379 -0.01347 0.00333 29 1PY -0.00014 0.07793 0.07154 0.02399 -0.05596 30 1PZ 0.00009 0.05269 -0.08684 -0.01218 -0.00495 31 10 C 1S -0.00012 -0.00852 -0.05349 0.06778 0.03891 32 1PX -0.00214 0.03413 -0.09624 0.02865 -0.02829 33 1PY -0.00018 0.09104 0.09681 -0.01196 -0.03857 34 1PZ 0.00180 0.04009 -0.07562 0.02906 -0.02777 35 11 O 1S 0.19596 0.00036 -0.00017 -0.00014 0.00001 36 1PX 0.00602 0.00023 -0.00001 -0.00017 0.00011 37 1PY 0.34842 0.00069 -0.00035 -0.00027 0.00005 38 1PZ 0.09620 -0.00006 0.00009 0.00006 -0.00006 39 12 S 1S 0.00005 0.00008 -0.00012 -0.00001 0.00004 40 1PX 0.43552 0.00031 -0.00019 -0.00008 -0.00012 41 1PY 0.41286 0.00078 -0.00015 -0.00027 0.00011 42 1PZ 0.46600 0.00143 -0.00090 -0.00064 0.00023 43 1D 0 -0.07260 -0.00024 0.00017 0.00023 -0.00002 44 1D+1 -0.13198 -0.00024 0.00019 0.00008 0.00002 45 1D-1 0.10903 0.00028 -0.00009 -0.00010 0.00009 46 1D+2 -0.21624 -0.00047 0.00015 0.00011 -0.00007 47 1D-2 0.05341 0.00005 0.00005 -0.00006 0.00005 48 13 O 1S -0.19627 -0.00034 0.00020 0.00017 -0.00003 49 1PX 0.28219 0.00071 -0.00048 -0.00046 0.00006 50 1PY -0.07296 -0.00009 0.00005 0.00004 0.00005 51 1PZ 0.21414 0.00021 -0.00011 0.00017 -0.00004 52 14 H 1S 0.00056 -0.08293 0.15737 0.07440 0.06916 53 15 H 1S -0.00041 0.05889 0.16261 -0.08474 -0.07427 54 16 H 1S -0.00022 0.10392 -0.13610 -0.01471 -0.10084 55 17 H 1S 0.00026 -0.16425 0.04188 -0.10161 0.03968 56 18 H 1S -0.00012 -0.08200 -0.14461 0.02444 0.10815 57 19 H 1S -0.00027 0.15276 0.07003 0.09699 -0.04022 41 42 43 44 45 V V V V V Eigenvalues -- 0.18847 0.19631 0.19862 0.21132 0.21418 1 1 C 1S 0.20727 0.32363 -0.03214 0.35005 0.07557 2 1PX -0.19631 -0.04348 -0.20932 0.02905 -0.02864 3 1PY 0.27899 0.06325 0.10973 0.11488 0.05228 4 1PZ -0.15071 -0.03066 -0.17870 0.04007 -0.02057 5 2 C 1S -0.27807 -0.13940 -0.22884 -0.14571 0.05640 6 1PX -0.01568 -0.07696 -0.08765 -0.10138 0.06261 7 1PY 0.34032 0.17326 0.01178 0.24255 0.25799 8 1PZ 0.01899 -0.05486 -0.08485 -0.07050 0.08396 9 3 C 1S -0.25464 0.24656 -0.13287 0.17349 -0.02241 10 1PX -0.18217 0.18283 0.01171 0.13796 -0.15918 11 1PY -0.16148 -0.01858 0.09904 -0.03642 -0.16333 12 1PZ -0.18592 0.16232 0.02651 0.11881 -0.16231 13 4 C 1S 0.15905 -0.29888 -0.16942 -0.28831 0.14565 14 1PX -0.25929 0.16385 -0.12598 0.04155 -0.08244 15 1PY 0.06538 -0.10480 0.15822 0.06373 -0.03291 16 1PZ -0.22263 0.13387 -0.09603 0.04435 -0.07753 17 5 H 1S -0.07508 -0.09379 0.19731 -0.07219 -0.21989 18 6 H 1S -0.07756 0.01685 0.22817 -0.02936 -0.29353 19 7 C 1S 0.18543 -0.20601 -0.24665 0.15277 -0.08484 20 1PX -0.05842 0.15961 0.21896 -0.17855 0.14643 21 1PY -0.10429 -0.05469 0.00719 0.01681 -0.03552 22 1PZ -0.05334 0.13032 0.18006 -0.15165 0.12172 23 8 C 1S 0.21868 0.26152 -0.14571 -0.20147 -0.04332 24 1PX 0.01553 -0.14820 0.05389 0.11293 0.08178 25 1PY 0.13840 0.22357 -0.17611 -0.25023 -0.08041 26 1PZ 0.01997 -0.12107 0.04478 0.08578 0.07028 27 9 C 1S -0.12396 0.16125 0.14329 -0.07043 0.09982 28 1PX -0.11033 0.19682 0.28001 -0.21253 0.09504 29 1PY -0.11159 0.00225 -0.00049 0.03667 0.30957 30 1PZ -0.10580 0.16497 0.23773 -0.17401 0.10910 31 10 C 1S -0.14489 -0.18394 0.06768 0.08496 0.06876 32 1PX -0.00339 -0.14956 0.09336 0.11943 -0.21334 33 1PY 0.22367 0.30406 -0.21237 -0.30843 -0.24986 34 1PZ 0.00844 -0.12583 0.07372 0.09680 -0.21111 35 11 O 1S -0.00005 0.00003 0.00010 0.00007 0.00003 36 1PX 0.00003 -0.00012 0.00034 -0.00020 -0.00007 37 1PY -0.00005 0.00008 0.00027 0.00015 -0.00005 38 1PZ -0.00009 -0.00006 0.00014 0.00003 -0.00002 39 12 S 1S 0.00015 0.00027 -0.00109 0.00008 0.00035 40 1PX -0.00049 -0.00009 0.00160 0.00023 -0.00035 41 1PY -0.00011 -0.00007 0.00081 -0.00002 -0.00005 42 1PZ 0.00030 0.00054 -0.00177 0.00028 0.00064 43 1D 0 -0.00008 -0.00002 0.00031 0.00005 -0.00016 44 1D+1 0.00020 0.00001 -0.00041 -0.00018 0.00008 45 1D-1 -0.00003 -0.00008 0.00035 -0.00003 -0.00007 46 1D+2 -0.00002 -0.00028 0.00036 -0.00023 -0.00023 47 1D-2 -0.00008 -0.00026 0.00072 -0.00028 -0.00022 48 13 O 1S 0.00000 -0.00001 -0.00008 0.00003 0.00000 49 1PX 0.00013 -0.00001 -0.00003 -0.00011 -0.00006 50 1PY 0.00004 0.00000 -0.00032 -0.00005 0.00011 51 1PZ -0.00020 0.00036 -0.00030 0.00047 0.00025 52 14 H 1S 0.10211 -0.21115 0.29353 -0.30077 -0.01524 53 15 H 1S 0.11982 0.04925 0.34761 0.24181 -0.07369 54 16 H 1S 0.10515 -0.08703 0.07647 0.12173 -0.30406 55 17 H 1S -0.09455 -0.01421 0.05711 0.10473 0.31149 56 18 H 1S 0.11373 0.02835 0.09067 -0.13960 -0.22476 57 19 H 1S -0.09155 0.00718 0.06035 -0.03510 0.25845 46 47 48 49 50 V V V V V Eigenvalues -- 0.21685 0.21928 0.22221 0.22447 0.22651 1 1 C 1S 0.01530 -0.09958 0.18160 -0.00420 -0.15275 2 1PX 0.00350 -0.14012 0.11266 -0.29694 -0.07145 3 1PY 0.03386 0.19092 0.11774 0.01784 0.09442 4 1PZ 0.00759 -0.10712 0.11589 -0.26801 -0.05554 5 2 C 1S -0.25477 -0.20038 -0.13934 -0.02371 -0.17406 6 1PX -0.00996 -0.07535 -0.13703 0.08404 -0.00501 7 1PY -0.20773 -0.06797 -0.05844 0.25258 -0.18443 8 1PZ -0.03358 -0.07924 -0.13268 0.10205 -0.02426 9 3 C 1S -0.23814 0.20221 -0.10582 0.02277 0.26630 10 1PX 0.12950 -0.00973 -0.07461 0.13769 -0.02883 11 1PY 0.11236 -0.18254 0.14074 0.25460 -0.20371 12 1PZ 0.13167 -0.03202 -0.05039 0.15500 -0.05205 13 4 C 1S -0.02576 0.09867 0.23674 -0.02391 -0.00845 14 1PX -0.02746 0.17669 0.01265 0.19018 0.11486 15 1PY 0.01365 -0.04217 -0.18158 -0.33015 0.09428 16 1PZ -0.02388 0.15495 -0.00957 0.13187 0.11529 17 5 H 1S 0.34578 -0.29472 0.12759 0.26625 -0.34620 18 6 H 1S 0.35879 0.24334 0.21097 -0.23184 0.24708 19 7 C 1S 0.18107 -0.01057 -0.04084 -0.01831 0.12678 20 1PX -0.05599 -0.01887 -0.02583 -0.08608 -0.01585 21 1PY -0.13747 -0.06985 0.03070 0.02335 0.20366 22 1PZ -0.06298 -0.02289 -0.01813 -0.07321 0.00714 23 8 C 1S 0.14069 0.01692 -0.03462 0.04837 -0.03533 24 1PX 0.07600 -0.00558 -0.03507 0.04958 0.12239 25 1PY 0.12833 -0.07674 0.03881 -0.04623 0.19086 26 1PZ 0.08147 -0.00916 -0.03064 0.04272 0.12413 27 9 C 1S 0.02042 0.02448 -0.27148 0.05084 -0.02372 28 1PX -0.19789 -0.05405 0.14761 -0.08432 -0.03581 29 1PY 0.23181 0.34467 0.05260 -0.06187 -0.26540 30 1PZ -0.14336 -0.01162 0.13028 -0.07597 -0.05656 31 10 C 1S 0.03036 0.04883 -0.28354 -0.12063 -0.16259 32 1PX -0.24617 0.17145 0.05714 0.00063 -0.16494 33 1PY 0.03948 0.11786 -0.16721 -0.12485 -0.19609 34 1PZ -0.22752 0.16690 0.04045 -0.00727 -0.16630 35 11 O 1S -0.00006 -0.00009 -0.00004 -0.00004 -0.00010 36 1PX 0.00017 -0.00018 -0.00009 0.00008 -0.00033 37 1PY 0.00010 -0.00040 0.00005 -0.00003 -0.00037 38 1PZ -0.00004 0.00023 0.00007 -0.00006 0.00023 39 12 S 1S -0.00038 -0.00025 -0.00006 0.00000 -0.00038 40 1PX 0.00022 -0.00031 0.00052 -0.00003 -0.00009 41 1PY 0.00013 -0.00053 -0.00058 -0.00002 -0.00075 42 1PZ -0.00067 -0.00075 0.00020 0.00003 -0.00096 43 1D 0 0.00019 -0.00013 -0.00016 -0.00005 -0.00010 44 1D+1 -0.00008 0.00003 -0.00026 0.00012 -0.00004 45 1D-1 0.00020 -0.00026 0.00034 0.00011 -0.00036 46 1D+2 0.00028 0.00081 0.00004 0.00003 0.00094 47 1D-2 0.00022 0.00008 -0.00054 0.00018 0.00004 48 13 O 1S 0.00000 0.00009 -0.00003 -0.00005 0.00012 49 1PX 0.00017 0.00000 -0.00006 0.00005 -0.00005 50 1PY -0.00024 0.00007 -0.00006 0.00013 0.00014 51 1PZ -0.00037 -0.00068 0.00026 -0.00013 -0.00069 52 14 H 1S -0.02163 0.22920 -0.25193 0.34116 0.17724 53 15 H 1S 0.04116 -0.20850 -0.29287 -0.32680 0.00159 54 16 H 1S -0.31059 0.20027 0.24878 0.09637 -0.08860 55 17 H 1S 0.10047 -0.25457 0.28560 0.18574 0.35784 56 18 H 1S -0.29556 -0.32149 0.22298 -0.05709 0.17920 57 19 H 1S 0.05570 0.25542 0.31507 -0.14002 -0.20436 51 52 53 54 55 V V V V V Eigenvalues -- 0.22769 0.23795 0.30413 0.31210 0.31546 1 1 C 1S -0.18895 0.03754 0.00016 0.00001 -0.00016 2 1PX -0.05058 -0.08894 -0.00008 0.00032 -0.00005 3 1PY -0.17073 0.05477 -0.00003 -0.00018 0.00016 4 1PZ -0.06548 -0.07460 0.00045 -0.00060 -0.00057 5 2 C 1S 0.16803 -0.10872 -0.00006 0.00027 -0.00013 6 1PX 0.13608 0.02208 -0.00025 -0.00015 0.00055 7 1PY -0.04512 0.07772 0.00013 0.00001 -0.00041 8 1PZ 0.12327 0.02605 0.00023 0.00053 -0.00107 9 3 C 1S 0.03573 0.10953 0.00012 0.00004 -0.00003 10 1PX 0.14516 0.03864 -0.00031 0.00003 0.00006 11 1PY -0.08426 0.06846 -0.00017 -0.00003 0.00010 12 1PZ 0.11880 0.04171 0.00015 0.00017 0.00009 13 4 C 1S -0.25612 -0.04057 0.00005 -0.00015 -0.00014 14 1PX -0.01456 0.08366 0.00001 0.00020 0.00006 15 1PY 0.18474 -0.07359 -0.00013 0.00023 0.00026 16 1PZ 0.00862 0.06681 0.00011 -0.00030 -0.00009 17 5 H 1S -0.01918 -0.01533 -0.00035 -0.00003 0.00005 18 6 H 1S -0.16504 0.01703 -0.00013 -0.00044 0.00062 19 7 C 1S 0.12313 0.00721 0.00000 0.00004 -0.00006 20 1PX -0.10539 -0.16435 -0.00012 -0.00011 0.00026 21 1PY -0.15090 0.04418 0.00006 -0.00010 0.00011 22 1PZ -0.10272 -0.13730 0.00004 0.00001 0.00001 23 8 C 1S 0.15964 -0.00485 -0.00005 0.00006 -0.00007 24 1PX -0.05288 0.11070 -0.00009 -0.00050 0.00065 25 1PY 0.11268 -0.16079 0.00008 0.00001 -0.00018 26 1PZ -0.04157 0.09058 0.00002 0.00034 -0.00031 27 9 C 1S -0.33378 -0.40402 -0.00002 -0.00001 0.00012 28 1PX 0.00458 0.10716 -0.00003 -0.00004 0.00002 29 1PY 0.20497 -0.06897 -0.00002 0.00002 -0.00002 30 1PZ 0.02471 0.08441 -0.00004 -0.00007 0.00013 31 10 C 1S -0.28508 0.38954 -0.00009 0.00009 0.00012 32 1PX -0.00169 -0.10010 0.00001 -0.00002 -0.00006 33 1PY 0.01502 0.07619 -0.00001 0.00020 -0.00022 34 1PZ -0.00422 -0.08468 -0.00001 -0.00009 0.00018 35 11 O 1S -0.00002 0.00004 -0.07592 0.00029 -0.05612 36 1PX 0.00010 0.00016 0.00334 -0.04158 -0.05506 37 1PY 0.00008 -0.00003 -0.23181 -0.00882 -0.10980 38 1PZ -0.00015 0.00004 -0.05395 0.04488 -0.07841 39 12 S 1S -0.00006 0.00003 0.12665 -0.00055 0.08477 40 1PX 0.00009 -0.00031 0.00527 0.02250 0.03109 41 1PY 0.00018 0.00028 -0.00610 0.00725 -0.04626 42 1PZ -0.00010 0.00010 0.00038 -0.02776 0.01185 43 1D 0 0.00013 -0.00002 0.24866 -0.32448 -0.35582 44 1D+1 0.00021 0.00003 0.20774 -0.22804 0.78249 45 1D-1 -0.00005 0.00002 0.50878 0.64826 0.16695 46 1D+2 -0.00023 -0.00003 0.21218 0.46376 -0.33502 47 1D-2 0.00033 0.00012 0.67098 -0.44557 -0.24849 48 13 O 1S -0.00005 -0.00001 -0.07612 0.00048 -0.05614 49 1PX 0.00007 0.00014 0.18370 -0.04007 0.10379 50 1PY 0.00014 -0.00009 -0.05891 -0.00786 0.04218 51 1PZ -0.00012 -0.00016 0.13924 0.04515 0.09339 52 14 H 1S 0.18136 0.06622 -0.00051 0.00013 0.00035 53 15 H 1S 0.29927 -0.06515 -0.00020 0.00028 0.00022 54 16 H 1S 0.17738 -0.40127 0.00006 -0.00014 0.00002 55 17 H 1S 0.19281 -0.24815 0.00007 -0.00018 0.00004 56 18 H 1S 0.07117 0.40709 0.00000 -0.00003 -0.00001 57 19 H 1S 0.39889 0.26765 -0.00003 -0.00003 -0.00005 56 57 V V Eigenvalues -- 0.32683 0.35317 1 1 C 1S -0.00019 0.00002 2 1PX 0.00006 -0.00018 3 1PY 0.00009 -0.00015 4 1PZ -0.00014 0.00026 5 2 C 1S -0.00012 -0.00003 6 1PX -0.00019 -0.00033 7 1PY -0.00010 0.00006 8 1PZ 0.00034 0.00024 9 3 C 1S 0.00008 -0.00003 10 1PX -0.00022 0.00031 11 1PY -0.00009 0.00022 12 1PZ 0.00020 -0.00029 13 4 C 1S 0.00005 0.00001 14 1PX 0.00008 -0.00003 15 1PY 0.00007 0.00001 16 1PZ 0.00009 -0.00018 17 5 H 1S -0.00021 0.00029 18 6 H 1S 0.00007 -0.00032 19 7 C 1S -0.00002 0.00005 20 1PX 0.00006 0.00029 21 1PY 0.00008 -0.00004 22 1PZ -0.00001 -0.00023 23 8 C 1S 0.00005 0.00002 24 1PX 0.00018 0.00003 25 1PY -0.00005 -0.00009 26 1PZ -0.00012 -0.00014 27 9 C 1S 0.00004 -0.00003 28 1PX -0.00002 0.00006 29 1PY -0.00002 0.00002 30 1PZ 0.00002 0.00008 31 10 C 1S 0.00002 0.00002 32 1PX -0.00003 -0.00002 33 1PY -0.00001 -0.00001 34 1PZ 0.00004 0.00003 35 11 O 1S -0.00021 0.08943 36 1PX -0.09434 0.12813 37 1PY -0.02955 0.09210 38 1PZ 0.11131 0.13187 39 12 S 1S -0.00004 -0.00065 40 1PX 0.00111 0.10837 41 1PY 0.00073 0.10380 42 1PZ 0.00063 0.11634 43 1D 0 0.78291 0.23075 44 1D+1 0.04652 0.42281 45 1D-1 0.28591 -0.34907 46 1D+2 -0.25338 0.69377 47 1D-2 -0.44130 -0.17054 48 13 O 1S 0.00019 -0.08854 49 1PX 0.09208 0.10387 50 1PY 0.02800 0.13008 51 1PZ -0.11303 0.11765 52 14 H 1S 0.00034 -0.00030 53 15 H 1S -0.00006 0.00008 54 16 H 1S 0.00000 0.00001 55 17 H 1S -0.00002 -0.00001 56 18 H 1S -0.00002 0.00006 57 19 H 1S -0.00004 0.00009 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10906 2 1PX 0.05240 1.02452 3 1PY -0.01142 -0.00574 0.97111 4 1PZ 0.04658 0.04383 -0.00402 1.01748 5 2 C 1S 0.31750 -0.21105 0.43914 -0.14972 1.11421 6 1PX 0.19128 0.37146 0.29456 -0.47631 0.01591 7 1PY -0.44855 0.29928 -0.43711 0.13364 0.06294 8 1PZ 0.13128 -0.47518 0.13180 0.49665 0.01751 9 3 C 1S 0.00195 0.00635 0.00001 0.00585 -0.02035 10 1PX -0.00612 0.01364 0.01783 0.00758 -0.00373 11 1PY -0.01026 -0.00603 0.01260 -0.00426 -0.01297 12 1PZ -0.00631 0.00314 0.01475 0.01335 -0.00360 13 4 C 1S 0.26301 -0.16360 -0.40278 -0.19220 0.00164 14 1PX 0.14851 0.10136 -0.20060 -0.20670 0.00319 15 1PY 0.41415 -0.20378 -0.47533 -0.27096 -0.00835 16 1PZ 0.18098 -0.20828 -0.26818 0.08705 0.00241 17 5 H 1S 0.04872 -0.02660 -0.06312 -0.03174 0.00764 18 6 H 1S -0.01585 0.00800 -0.00878 0.00769 0.56791 19 7 C 1S -0.02473 0.01309 0.00885 0.01060 -0.01182 20 1PX -0.01463 -0.01917 0.00458 0.03444 -0.00690 21 1PY 0.00543 -0.00433 -0.02593 -0.00455 -0.01385 22 1PZ -0.01161 0.03605 0.00805 -0.02893 -0.00665 23 8 C 1S -0.00133 0.01185 -0.00999 0.01172 0.26915 24 1PX -0.00291 0.01417 -0.01298 0.00714 0.34306 25 1PY 0.00011 0.00830 0.00476 0.00753 -0.03197 26 1PZ -0.00239 0.00601 -0.01260 0.01592 0.31451 27 9 C 1S 0.00390 -0.00148 0.00079 -0.00033 0.02006 28 1PX 0.00625 -0.00922 -0.00259 0.00571 0.02417 29 1PY 0.00142 -0.00203 -0.00038 0.00053 0.00435 30 1PZ 0.00491 0.00648 -0.00013 -0.01048 0.01665 31 10 C 1S 0.02287 -0.01559 0.02780 -0.00828 -0.01999 32 1PX 0.01179 -0.11161 0.00161 0.11242 -0.02294 33 1PY -0.02081 0.00742 -0.02839 0.01465 0.00278 34 1PZ 0.01214 0.10746 0.02706 -0.12671 -0.02061 35 11 O 1S 0.00013 0.00062 0.00023 -0.00041 0.00048 36 1PX 0.00079 0.00432 0.00097 -0.00591 0.00222 37 1PY 0.00088 0.00361 0.00075 -0.00376 0.00130 38 1PZ -0.00182 -0.00484 -0.00081 0.00674 -0.00177 39 12 S 1S -0.00022 -0.00195 -0.00008 0.00125 -0.00078 40 1PX -0.00067 -0.00231 -0.00072 0.00624 -0.00245 41 1PY -0.00097 -0.00320 0.00009 0.00492 0.00002 42 1PZ 0.00290 0.00942 0.00199 -0.01376 0.00419 43 1D 0 -0.00008 0.00011 0.00013 -0.00056 -0.00012 44 1D+1 -0.00030 -0.00075 -0.00021 0.00136 -0.00028 45 1D-1 0.00017 0.00134 0.00030 -0.00135 0.00062 46 1D+2 0.00021 0.00058 0.00009 -0.00080 0.00034 47 1D-2 0.00029 0.00040 0.00003 -0.00013 0.00007 48 13 O 1S -0.00060 -0.00096 -0.00013 0.00055 -0.00037 49 1PX 0.00219 0.00508 0.00069 -0.00600 0.00290 50 1PY 0.00122 0.00031 -0.00004 -0.00043 -0.00014 51 1PZ -0.00190 -0.00423 -0.00028 0.00539 -0.00274 52 14 H 1S 0.57108 0.58883 -0.04240 0.53614 -0.01877 53 15 H 1S -0.01896 0.00912 0.01815 0.00990 0.03879 54 16 H 1S -0.00711 0.00649 -0.00914 0.00394 0.05522 55 17 H 1S 0.00481 -0.00358 0.00398 -0.00342 -0.01986 56 18 H 1S -0.00209 0.00099 0.00248 0.00170 0.00421 57 19 H 1S -0.00148 0.00099 -0.00185 -0.00018 -0.00754 6 7 8 9 10 6 1PX 1.00764 7 1PY 0.02836 1.05428 8 1PZ -0.01189 0.02799 1.01904 9 3 C 1S 0.00640 0.01093 0.00603 1.11449 10 1PX -0.12963 -0.00596 0.12451 -0.03054 0.99375 11 1PY -0.00603 -0.00150 0.02683 -0.05172 0.03069 12 1PZ 0.13105 0.02094 -0.15215 -0.03149 0.00629 13 4 C 1S 0.00190 0.01315 0.00452 0.31767 0.37516 14 1PX -0.00018 0.01072 0.00899 -0.38015 0.07011 15 1PY -0.01295 0.02538 -0.00701 0.01041 0.04229 16 1PZ 0.00593 0.01351 0.00003 -0.33914 -0.76063 17 5 H 1S -0.00213 -0.00183 -0.00050 0.56821 -0.26939 18 6 H 1S 0.25421 0.69155 0.30707 0.00767 0.00063 19 7 C 1S 0.02021 0.00661 0.01942 0.26911 -0.20477 20 1PX 0.01312 -0.00551 0.00572 0.21158 0.01382 21 1PY 0.02734 0.01272 0.02632 -0.38950 0.28390 22 1PZ 0.00538 -0.00548 0.01275 0.14437 -0.19335 23 8 C 1S -0.35461 0.01076 -0.32540 -0.01182 0.00754 24 1PX -0.23960 0.03213 -0.46469 0.00511 0.00319 25 1PY 0.04586 0.08592 0.03064 0.01482 -0.01441 26 1PZ -0.46566 0.01323 -0.15886 0.00543 -0.00321 27 9 C 1S -0.02447 -0.00128 -0.02257 -0.01989 0.01162 28 1PX 0.00072 0.00361 -0.05711 -0.01453 0.01220 29 1PY -0.00022 0.00152 -0.00771 0.02540 -0.00170 30 1PZ -0.05376 -0.00321 0.01934 -0.00888 -0.00040 31 10 C 1S 0.00644 -0.01353 0.00538 0.02005 -0.01276 32 1PX 0.01307 0.00292 0.01532 0.00653 0.02599 33 1PY -0.01698 -0.00366 -0.01650 -0.02753 0.02030 34 1PZ 0.01239 0.00151 0.00683 0.00866 -0.03783 35 11 O 1S 0.00097 0.00035 -0.00095 -0.00042 -0.00068 36 1PX 0.00291 0.00020 -0.00451 0.00049 -0.00235 37 1PY 0.00197 0.00043 -0.00186 -0.00009 -0.00198 38 1PZ -0.00469 0.00037 0.00579 -0.00106 -0.00090 39 12 S 1S 0.00152 -0.00067 -0.00194 -0.00010 0.00156 40 1PX -0.00632 0.00072 0.01061 -0.00042 -0.00171 41 1PY 0.00042 0.00101 -0.00075 -0.00090 -0.00227 42 1PZ 0.01183 -0.00037 -0.01449 -0.00002 0.00000 43 1D 0 -0.00014 -0.00029 0.00019 0.00018 0.00024 44 1D+1 -0.00184 0.00016 0.00212 0.00003 -0.00033 45 1D-1 0.00074 0.00027 -0.00110 0.00017 -0.00074 46 1D+2 0.00049 -0.00004 -0.00085 0.00008 0.00039 47 1D-2 -0.00003 0.00001 0.00016 -0.00002 -0.00004 48 13 O 1S -0.00116 -0.00029 0.00076 0.00015 0.00029 49 1PX 0.00571 0.00075 -0.00657 0.00000 -0.00025 50 1PY 0.00285 -0.00036 -0.00286 0.00038 0.00183 51 1PZ -0.00355 -0.00058 0.00561 -0.00052 -0.00009 52 14 H 1S -0.00245 0.01717 -0.00167 0.03873 0.04052 53 15 H 1S 0.01927 -0.04765 0.01479 -0.01811 -0.01054 54 16 H 1S -0.05454 0.00946 -0.04905 0.00428 -0.00264 55 17 H 1S 0.01700 0.00084 0.01488 -0.00746 0.00490 56 18 H 1S -0.00473 -0.00090 -0.00515 0.05532 -0.03571 57 19 H 1S 0.01003 0.00146 0.00994 -0.01995 0.00823 11 12 13 14 15 11 1PY 1.04312 12 1PZ 0.03183 0.99893 13 4 C 1S 0.01711 0.33820 1.10790 14 1PX 0.04035 -0.75960 0.03556 1.00827 15 1PY 0.12917 -0.05302 -0.05526 -0.03313 1.03889 16 1PZ -0.05723 0.23280 0.02458 -0.00206 -0.02746 17 5 H 1S -0.67882 -0.32226 -0.01687 0.01257 -0.00513 18 6 H 1S 0.00255 0.00031 0.04858 0.02229 0.06630 19 7 C 1S 0.41466 -0.13523 -0.00166 0.01334 -0.00969 20 1PX 0.30325 -0.18886 -0.00208 0.00977 0.00347 21 1PY -0.44714 0.17617 0.00394 -0.01917 0.01469 22 1PZ 0.18890 0.12092 -0.00121 0.00179 0.00448 23 8 C 1S -0.02762 0.00310 -0.02460 0.00050 -0.01903 24 1PX 0.02130 -0.00137 -0.01033 -0.03503 -0.02014 25 1PY 0.02940 -0.00922 0.01349 -0.00652 0.00357 26 1PZ 0.01890 0.00347 -0.00900 0.02183 -0.01135 27 9 C 1S -0.00025 0.01019 0.02297 -0.02326 0.00143 28 1PX -0.02225 0.00004 0.02151 -0.12065 -0.01321 29 1PY 0.00839 -0.00313 -0.00458 -0.00936 -0.00001 30 1PZ -0.01952 0.00852 0.01545 0.10157 0.01440 31 10 C 1S 0.02972 -0.00827 0.00385 -0.00060 0.00075 32 1PX 0.01409 -0.03670 0.00231 -0.00283 0.00097 33 1PY -0.03658 0.00993 -0.00749 -0.00022 -0.00421 34 1PZ 0.00869 0.03232 0.00136 0.00299 0.00052 35 11 O 1S -0.00006 0.00085 -0.00024 -0.00093 -0.00017 36 1PX -0.00045 0.00265 0.00051 0.00135 0.00062 37 1PY -0.00041 0.00210 0.00023 0.00032 0.00008 38 1PZ -0.00022 0.00101 -0.00170 -0.00312 -0.00109 39 12 S 1S 0.00045 -0.00148 -0.00007 -0.00001 0.00043 40 1PX -0.00132 0.00120 -0.00088 -0.00017 -0.00149 41 1PY -0.00071 0.00209 -0.00109 -0.00377 -0.00138 42 1PZ 0.00080 0.00108 0.00123 0.00181 0.00223 43 1D 0 -0.00004 -0.00035 0.00018 0.00058 0.00017 44 1D+1 -0.00018 0.00024 -0.00010 -0.00033 -0.00031 45 1D-1 -0.00021 0.00069 0.00004 0.00012 -0.00007 46 1D+2 0.00020 -0.00034 0.00011 0.00020 0.00010 47 1D-2 0.00002 0.00009 0.00000 0.00009 -0.00002 48 13 O 1S 0.00010 -0.00041 0.00004 -0.00012 0.00000 49 1PX 0.00026 0.00068 0.00063 0.00081 0.00057 50 1PY 0.00033 -0.00192 0.00079 0.00183 0.00045 51 1PZ -0.00046 -0.00023 -0.00076 -0.00123 -0.00051 52 14 H 1S 0.00218 0.03460 -0.01918 -0.00678 -0.02146 53 15 H 1S -0.00599 -0.01051 0.57128 0.35395 -0.67253 54 16 H 1S 0.00663 -0.00104 -0.00205 -0.00057 -0.00281 55 17 H 1S -0.01293 0.00272 -0.00147 0.00101 0.00032 56 18 H 1S 0.05935 -0.02583 -0.00735 0.00855 -0.00210 57 19 H 1S -0.02017 0.00601 0.00490 -0.00453 0.00241 16 17 18 19 20 16 1PZ 1.00230 17 5 H 1S 0.00839 0.84634 18 6 H 1S 0.02819 0.01174 0.84424 19 7 C 1S 0.01116 -0.01627 0.03955 1.09009 20 1PX 0.00610 -0.01586 0.01993 0.01276 0.95822 21 1PY -0.01539 0.01500 0.05311 0.00633 0.00128 22 1PZ 0.00704 -0.01449 0.02049 0.00957 -0.00396 23 8 C 1S 0.00024 0.03973 -0.01555 0.27492 0.16310 24 1PX 0.01916 -0.02312 -0.01808 -0.16453 0.06732 25 1PY -0.00444 -0.05084 0.01106 -0.40655 -0.21506 26 1PZ -0.04237 -0.02311 -0.01373 -0.17579 -0.17188 27 9 C 1S -0.02334 -0.01071 -0.00719 0.32911 -0.38089 28 1PX 0.08757 -0.00881 -0.00808 0.39564 0.03348 29 1PY 0.01538 -0.00558 -0.00304 0.02556 0.01338 30 1PZ -0.14642 -0.00409 -0.00557 0.33406 -0.75287 31 10 C 1S -0.00126 -0.00732 -0.01062 -0.01279 -0.00376 32 1PX 0.00374 -0.00124 0.00189 0.00602 0.00443 33 1PY 0.00033 0.01010 0.01087 0.02671 0.01857 34 1PZ -0.00317 -0.00199 -0.00200 0.00799 0.00213 35 11 O 1S 0.00103 0.00013 0.00027 -0.00020 -0.00038 36 1PX -0.00107 -0.00092 0.00021 0.00090 0.00019 37 1PY 0.00011 -0.00053 0.00022 -0.00022 -0.00036 38 1PZ 0.00277 0.00078 0.00023 -0.00089 -0.00071 39 12 S 1S -0.00013 0.00051 0.00117 -0.00027 0.00054 40 1PX 0.00069 -0.00050 -0.00104 -0.00123 -0.00443 41 1PY 0.00432 -0.00028 0.00115 -0.00054 -0.00115 42 1PZ -0.00172 0.00019 0.00202 0.00044 0.00157 43 1D 0 -0.00055 -0.00006 0.00004 0.00000 -0.00010 44 1D+1 0.00036 -0.00002 -0.00018 0.00004 -0.00007 45 1D-1 -0.00009 -0.00010 0.00013 0.00016 0.00015 46 1D+2 -0.00034 -0.00002 -0.00019 0.00019 0.00065 47 1D-2 -0.00015 -0.00001 -0.00017 -0.00001 -0.00007 48 13 O 1S 0.00004 0.00001 -0.00004 0.00024 0.00058 49 1PX -0.00081 -0.00004 -0.00033 0.00021 0.00057 50 1PY -0.00185 -0.00006 0.00010 0.00012 -0.00009 51 1PZ 0.00162 0.00020 0.00120 -0.00107 -0.00167 52 14 H 1S -0.00825 -0.01324 -0.01485 0.00563 0.00398 53 15 H 1S 0.24108 -0.01476 -0.01279 0.05092 0.03523 54 16 H 1S -0.00124 -0.00339 0.00441 -0.01738 -0.00799 55 17 H 1S 0.00174 0.00981 0.01928 0.05363 0.02472 56 18 H 1S 0.00859 0.00437 -0.00335 -0.00728 0.00811 57 19 H 1S -0.00390 0.01950 0.00978 -0.00842 0.00978 21 22 23 24 25 21 1PY 0.94815 22 1PZ -0.00142 0.95770 23 8 C 1S 0.40755 0.17615 1.09018 24 1PX -0.22233 -0.17631 0.00233 0.94946 25 1PY -0.46623 -0.24230 -0.01754 -0.00157 0.95186 26 1PZ -0.25016 0.07369 -0.00101 -0.00264 0.00024 27 9 C 1S -0.01517 -0.32252 -0.01271 0.00798 0.01213 28 1PX 0.01726 -0.75265 -0.01407 0.01141 0.02340 29 1PY 0.13421 -0.06507 -0.02188 0.00117 0.02142 30 1PZ -0.05776 0.28873 -0.01230 -0.00440 0.01865 31 10 C 1S -0.01599 -0.00373 0.32920 -0.17999 0.44304 32 1PX -0.00228 -0.00182 0.18073 0.40553 0.25182 33 1PY 0.02701 0.01932 -0.46383 0.25864 -0.44966 34 1PZ -0.00025 0.00623 0.14420 -0.47020 0.15997 35 11 O 1S -0.00002 0.00026 0.00012 0.00036 0.00015 36 1PX 0.00053 0.00031 0.00218 0.00366 -0.00019 37 1PY 0.00008 0.00020 0.00028 0.00054 0.00008 38 1PZ -0.00027 0.00015 -0.00127 -0.00188 0.00050 39 12 S 1S 0.00003 -0.00031 -0.00062 0.00110 -0.00012 40 1PX -0.00111 0.00283 -0.00320 -0.00923 0.00106 41 1PY 0.00019 0.00053 0.00022 0.00191 0.00076 42 1PZ 0.00048 -0.00041 0.00220 0.00631 -0.00076 43 1D 0 -0.00008 0.00004 -0.00007 -0.00035 -0.00001 44 1D+1 0.00005 -0.00006 0.00006 -0.00058 0.00010 45 1D-1 0.00007 -0.00012 0.00052 0.00085 0.00000 46 1D+2 0.00017 -0.00039 0.00032 0.00079 -0.00021 47 1D-2 -0.00001 0.00010 -0.00002 -0.00050 -0.00005 48 13 O 1S 0.00012 -0.00047 0.00036 0.00043 -0.00012 49 1PX 0.00019 -0.00016 0.00092 0.00291 -0.00015 50 1PY -0.00019 0.00031 -0.00030 -0.00079 -0.00022 51 1PZ -0.00053 0.00076 -0.00199 -0.00341 0.00052 52 14 H 1S -0.00393 0.00340 0.05090 0.05509 -0.00656 53 15 H 1S -0.06207 0.02384 0.00557 0.00459 -0.00266 54 16 H 1S -0.02074 -0.00849 -0.00686 -0.00658 -0.01618 55 17 H 1S 0.06685 0.02659 -0.00801 0.01265 -0.00215 56 18 H 1S 0.01465 0.00851 -0.01748 0.00870 0.02023 57 19 H 1S -0.01563 0.00562 0.05385 -0.02828 -0.06417 26 27 28 29 30 26 1PZ 0.94756 27 9 C 1S 0.00746 1.12461 28 1PX 0.00077 -0.04764 1.03761 29 1PY 0.00103 -0.00351 -0.00976 1.15296 30 1PZ 0.01396 -0.03989 0.00294 0.00286 1.03422 31 10 C 1S -0.14434 -0.02091 0.00227 -0.01902 0.00469 32 1PX -0.47137 0.01568 -0.13168 0.00173 0.14029 33 1PY 0.16289 0.00517 -0.00157 -0.00374 0.00928 34 1PZ 0.49990 0.01073 0.11914 0.02879 -0.16387 35 11 O 1S -0.00012 -0.00002 -0.00016 0.00001 0.00026 36 1PX -0.00205 0.00001 0.00198 0.00029 -0.00310 37 1PY 0.00015 -0.00005 -0.00002 0.00000 -0.00003 38 1PZ 0.00078 0.00015 -0.00097 -0.00009 0.00178 39 12 S 1S -0.00112 0.00012 -0.00112 -0.00019 0.00186 40 1PX 0.00729 -0.00021 -0.00007 -0.00006 -0.00043 41 1PY -0.00174 -0.00003 -0.00083 -0.00005 0.00117 42 1PZ -0.00344 0.00011 0.00014 0.00005 -0.00004 43 1D 0 0.00048 -0.00001 0.00008 0.00000 -0.00014 44 1D+1 0.00030 0.00000 0.00019 0.00004 -0.00023 45 1D-1 -0.00037 0.00000 0.00052 0.00006 -0.00073 46 1D+2 -0.00072 -0.00004 0.00010 0.00003 -0.00019 47 1D-2 0.00045 -0.00002 0.00001 0.00000 -0.00003 48 13 O 1S -0.00047 0.00002 0.00024 0.00004 -0.00030 49 1PX -0.00211 -0.00005 -0.00022 -0.00001 0.00021 50 1PY 0.00086 -0.00003 -0.00012 -0.00006 0.00001 51 1PZ 0.00251 0.00003 -0.00135 -0.00022 0.00194 52 14 H 1S 0.05063 0.00533 0.00523 -0.00014 0.00396 53 15 H 1S 0.00396 -0.00664 -0.00884 0.00220 -0.00616 54 16 H 1S -0.00504 0.00088 0.00447 0.01248 0.00252 55 17 H 1S 0.01411 0.00745 -0.00233 0.00603 -0.00307 56 18 H 1S 0.00894 0.55512 -0.37738 0.66937 -0.25381 57 19 H 1S -0.02956 0.55631 -0.26253 -0.70838 -0.28936 31 32 33 34 35 31 10 C 1S 1.12377 32 1PX -0.01999 1.09462 33 1PY 0.05515 0.03342 1.06265 34 1PZ -0.01887 0.03995 0.02984 1.09395 35 11 O 1S 0.00008 0.00033 0.00004 -0.00024 1.86942 36 1PX 0.00041 0.00468 0.00051 -0.00499 -0.09740 37 1PY 0.00006 0.00065 0.00018 -0.00061 -0.20041 38 1PZ 0.00023 -0.00090 -0.00034 0.00128 -0.13350 39 12 S 1S -0.00023 -0.00304 -0.00067 0.00346 0.06120 40 1PX -0.00046 -0.00281 0.00033 0.00256 -0.10741 41 1PY 0.00018 0.00064 -0.00026 -0.00015 -0.30754 42 1PZ 0.00018 0.00097 0.00003 -0.00085 -0.16798 43 1D 0 -0.00005 -0.00018 0.00001 0.00013 -0.00739 44 1D+1 0.00015 0.00100 0.00004 -0.00103 0.06623 45 1D-1 0.00011 0.00137 0.00016 -0.00143 0.09983 46 1D+2 -0.00001 0.00048 0.00006 -0.00056 -0.03806 47 1D-2 0.00001 0.00004 0.00005 -0.00008 0.07909 48 13 O 1S 0.00009 0.00090 0.00003 -0.00098 0.05500 49 1PX -0.00001 -0.00012 0.00019 0.00018 -0.07399 50 1PY -0.00039 -0.00202 -0.00004 0.00188 0.07923 51 1PZ -0.00031 -0.00368 -0.00046 0.00400 -0.04070 52 14 H 1S -0.00682 -0.00565 0.00852 -0.00482 0.00006 53 15 H 1S 0.00535 0.00230 -0.00571 0.00245 0.00002 54 16 H 1S 0.55487 -0.59341 0.06661 -0.54586 -0.00002 55 17 H 1S 0.55656 0.29512 0.68434 0.31464 0.00003 56 18 H 1S 0.00085 -0.00636 -0.01055 -0.00497 0.00001 57 19 H 1S 0.00745 -0.00628 0.00034 -0.00379 0.00000 36 37 38 39 40 36 1PX 1.57193 37 1PY -0.08886 1.59308 38 1PZ -0.02588 -0.07186 1.53420 39 12 S 1S 0.11427 0.07651 0.11929 1.90101 40 1PX 0.50125 -0.23263 -0.21473 -0.12976 0.79690 41 1PY -0.35731 -0.29378 -0.54893 0.20694 -0.05307 42 1PZ -0.24518 -0.44252 0.36652 -0.06193 0.02444 43 1D 0 0.05872 0.08984 -0.21764 -0.01395 -0.00690 44 1D+1 -0.11932 0.28448 -0.02522 -0.13713 0.07850 45 1D-1 0.12967 0.28036 0.02247 -0.13202 0.05003 46 1D+2 -0.22036 0.03442 -0.11143 -0.00723 0.04708 47 1D-2 -0.10513 0.22263 0.17083 -0.12095 0.00281 48 13 O 1S -0.04675 0.10567 -0.01116 0.06098 0.27250 49 1PX -0.10023 -0.14790 0.15700 -0.09145 -0.06892 50 1PY 0.19254 -0.00392 0.24454 -0.11936 -0.19145 51 1PZ 0.24319 -0.03852 -0.14186 -0.10150 -0.66969 52 14 H 1S -0.00028 -0.00001 0.00029 0.00103 -0.00013 53 15 H 1S -0.00048 -0.00037 0.00071 0.00060 -0.00035 54 16 H 1S -0.00001 -0.00004 -0.00014 0.00028 -0.00053 55 17 H 1S 0.00003 -0.00002 -0.00002 0.00030 -0.00053 56 18 H 1S -0.00010 0.00001 -0.00002 0.00006 -0.00025 57 19 H 1S -0.00015 -0.00001 -0.00004 0.00006 -0.00021 41 42 43 44 45 41 1PY 0.85338 42 1PZ -0.02129 0.76958 43 1D 0 0.02122 0.02077 0.06587 44 1D+1 -0.08496 0.06707 0.02788 0.14430 45 1D-1 -0.08402 -0.02701 0.02396 0.09954 0.13701 46 1D+2 0.05413 0.01571 0.00164 0.03939 -0.02764 47 1D-2 -0.05454 0.02081 -0.02239 0.09817 0.09981 48 13 O 1S 0.05357 0.23910 0.01734 0.11342 0.06090 49 1PX -0.06621 -0.64073 -0.18672 -0.24523 -0.22841 50 1PY 0.53513 -0.19543 -0.08388 -0.05863 0.19887 51 1PZ -0.09045 0.10272 0.15255 -0.18048 -0.07067 52 14 H 1S -0.00004 0.00139 0.00004 -0.00012 -0.00012 53 15 H 1S -0.00043 0.00055 -0.00005 -0.00006 -0.00015 54 16 H 1S 0.00015 0.00024 0.00001 -0.00006 -0.00002 55 17 H 1S 0.00042 0.00025 -0.00002 -0.00005 -0.00001 56 18 H 1S 0.00001 0.00008 -0.00001 -0.00001 -0.00001 57 19 H 1S -0.00005 0.00008 -0.00001 0.00000 -0.00001 46 47 48 49 50 46 1D+2 0.06528 47 1D-2 0.00248 0.12214 48 13 O 1S 0.03932 0.06109 1.86953 49 1PX 0.02684 -0.12149 0.18442 1.55154 50 1PY -0.17125 0.19346 0.06807 -0.08444 1.62400 51 1PZ -0.15268 -0.19807 0.16915 -0.04203 -0.05842 52 14 H 1S -0.00012 -0.00009 0.00005 -0.00043 -0.00040 53 15 H 1S -0.00005 -0.00005 -0.00004 -0.00013 -0.00015 54 16 H 1S 0.00003 -0.00004 0.00001 0.00007 0.00008 55 17 H 1S 0.00000 -0.00005 0.00000 0.00008 -0.00001 56 18 H 1S 0.00004 0.00000 0.00002 0.00006 -0.00001 57 19 H 1S 0.00004 0.00001 0.00001 0.00006 0.00001 51 52 53 54 55 51 1PZ 1.53172 52 14 H 1S 0.00184 0.84924 53 15 H 1S 0.00039 -0.01078 0.84865 54 16 H 1S -0.00002 0.01163 0.00070 0.84090 55 17 H 1S 0.00000 -0.00424 -0.00060 0.00548 0.84238 56 18 H 1S -0.00007 0.00065 0.01165 0.04310 -0.00134 57 19 H 1S -0.00009 -0.00059 -0.00424 -0.00136 0.00574 56 57 56 18 H 1S 0.84301 57 19 H 1S 0.00434 0.84178 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10906 2 1PX 0.00000 1.02452 3 1PY 0.00000 0.00000 0.97111 4 1PZ 0.00000 0.00000 0.00000 1.01748 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11421 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00764 7 1PY 0.00000 1.05428 8 1PZ 0.00000 0.00000 1.01904 9 3 C 1S 0.00000 0.00000 0.00000 1.11449 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99375 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04312 12 1PZ 0.00000 0.99893 13 4 C 1S 0.00000 0.00000 1.10790 14 1PX 0.00000 0.00000 0.00000 1.00827 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03889 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00230 17 5 H 1S 0.00000 0.84634 18 6 H 1S 0.00000 0.00000 0.84424 19 7 C 1S 0.00000 0.00000 0.00000 1.09009 20 1PX 0.00000 0.00000 0.00000 0.00000 0.95822 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.94815 22 1PZ 0.00000 0.95770 23 8 C 1S 0.00000 0.00000 1.09018 24 1PX 0.00000 0.00000 0.00000 0.94946 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95186 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94756 27 9 C 1S 0.00000 1.12461 28 1PX 0.00000 0.00000 1.03761 29 1PY 0.00000 0.00000 0.00000 1.15296 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.03422 31 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 10 C 1S 1.12377 32 1PX 0.00000 1.09462 33 1PY 0.00000 0.00000 1.06265 34 1PZ 0.00000 0.00000 0.00000 1.09395 35 11 O 1S 0.00000 0.00000 0.00000 0.00000 1.86942 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 12 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.57193 37 1PY 0.00000 1.59308 38 1PZ 0.00000 0.00000 1.53420 39 12 S 1S 0.00000 0.00000 0.00000 1.90101 40 1PX 0.00000 0.00000 0.00000 0.00000 0.79690 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.85338 42 1PZ 0.00000 0.76958 43 1D 0 0.00000 0.00000 0.06587 44 1D+1 0.00000 0.00000 0.00000 0.14430 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.13701 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06528 47 1D-2 0.00000 0.12214 48 13 O 1S 0.00000 0.00000 1.86953 49 1PX 0.00000 0.00000 0.00000 1.55154 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62400 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.53172 52 14 H 1S 0.00000 0.84924 53 15 H 1S 0.00000 0.00000 0.84865 54 16 H 1S 0.00000 0.00000 0.00000 0.84090 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84238 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84301 57 19 H 1S 0.00000 0.84178 Gross orbital populations: 1 1 1 C 1S 1.10906 2 1PX 1.02452 3 1PY 0.97111 4 1PZ 1.01748 5 2 C 1S 1.11421 6 1PX 1.00764 7 1PY 1.05428 8 1PZ 1.01904 9 3 C 1S 1.11449 10 1PX 0.99375 11 1PY 1.04312 12 1PZ 0.99893 13 4 C 1S 1.10790 14 1PX 1.00827 15 1PY 1.03889 16 1PZ 1.00230 17 5 H 1S 0.84634 18 6 H 1S 0.84424 19 7 C 1S 1.09009 20 1PX 0.95822 21 1PY 0.94815 22 1PZ 0.95770 23 8 C 1S 1.09018 24 1PX 0.94946 25 1PY 0.95186 26 1PZ 0.94756 27 9 C 1S 1.12461 28 1PX 1.03761 29 1PY 1.15296 30 1PZ 1.03422 31 10 C 1S 1.12377 32 1PX 1.09462 33 1PY 1.06265 34 1PZ 1.09395 35 11 O 1S 1.86942 36 1PX 1.57193 37 1PY 1.59308 38 1PZ 1.53420 39 12 S 1S 1.90101 40 1PX 0.79690 41 1PY 0.85338 42 1PZ 0.76958 43 1D 0 0.06587 44 1D+1 0.14430 45 1D-1 0.13701 46 1D+2 0.06528 47 1D-2 0.12214 48 13 O 1S 1.86953 49 1PX 1.55154 50 1PY 1.62400 51 1PZ 1.53172 52 14 H 1S 0.84924 53 15 H 1S 0.84865 54 16 H 1S 0.84090 55 17 H 1S 0.84238 56 18 H 1S 0.84301 57 19 H 1S 0.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846344 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.954156 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.939053 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.349394 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374981 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.568623 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855458 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576790 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849237 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848653 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841784 Mulliken charges: 1 1 C -0.122172 2 C -0.195167 3 C -0.150290 4 C -0.157365 5 H 0.153656 6 H 0.155764 7 C 0.045844 8 C 0.060947 9 C -0.349394 10 C -0.374981 11 O -0.568623 12 S 1.144542 13 O -0.576790 14 H 0.150763 15 H 0.151347 16 H 0.159098 17 H 0.157621 18 H 0.156986 19 H 0.158216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.003365 4 C -0.006018 7 C 0.045844 8 C 0.060947 9 C -0.034192 10 C -0.058263 11 O -0.568623 12 S 1.144542 13 O -0.576790 APT charges: 1 1 C -0.122172 2 C -0.195167 3 C -0.150290 4 C -0.157365 5 H 0.153656 6 H 0.155764 7 C 0.045844 8 C 0.060947 9 C -0.349394 10 C -0.374981 11 O -0.568623 12 S 1.144542 13 O -0.576790 14 H 0.150763 15 H 0.151347 16 H 0.159098 17 H 0.157621 18 H 0.156986 19 H 0.158216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028591 2 C -0.039403 3 C 0.003365 4 C -0.006018 7 C 0.045844 8 C 0.060947 9 C -0.034192 10 C -0.058263 11 O -0.568623 12 S 1.144542 13 O -0.576790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8419 Z= -0.3463 Tot= 1.3921 N-N= 3.270375357350D+02 E-N=-5.827070858945D+02 KE=-3.416342422256D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899455 2 O -1.119734 -0.875588 3 O -1.090491 -1.103850 4 O -1.013457 -1.021475 5 O -0.990742 -1.004165 6 O -0.903178 -0.910127 7 O -0.836600 -0.853449 8 O -0.767621 -0.773436 9 O -0.737151 -0.586229 10 O -0.720253 -0.732817 11 O -0.628630 -0.625178 12 O -0.606108 -0.578032 13 O -0.592474 -0.609938 14 O -0.561293 -0.382105 15 O -0.545649 -0.372391 16 O -0.541874 -0.361595 17 O -0.527693 -0.528167 18 O -0.524697 -0.497968 19 O -0.507596 -0.526199 20 O -0.493172 -0.492384 21 O -0.487289 -0.488951 22 O -0.448781 -0.444169 23 O -0.441591 -0.269022 24 O -0.440837 -0.265278 25 O -0.427028 -0.440969 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353095 -0.240858 29 O -0.320004 -0.359341 30 V -0.029355 -0.311690 31 V -0.014825 -0.116574 32 V 0.015372 -0.078971 33 V 0.037404 -0.274233 34 V 0.038055 -0.270521 35 V 0.093559 -0.238307 36 V 0.111281 -0.001420 37 V 0.139323 -0.218830 38 V 0.142234 -0.214370 39 V 0.153120 -0.230537 40 V 0.167256 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206989 43 V 0.198619 -0.221782 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235455 47 V 0.219284 -0.235837 48 V 0.222206 -0.249779 49 V 0.224469 -0.210622 50 V 0.226506 -0.222578 51 V 0.227689 -0.233069 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312101 -0.115233 55 V 0.315457 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416342422256D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.874 4.327 93.110 49.892 11.140 61.112 This type of calculation cannot be archived. The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 3 minutes 38.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:14:31 2018.