Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1776. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\alternative endo\endo TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57183 -0.37558 1.7298 C -0.20515 0.82197 1.13142 C 1.05182 0.9138 0.35969 C 1.55997 -0.37651 -0.17969 C 0.67968 -1.55407 0.05307 C -0.12145 -1.59858 1.18629 H 2.59768 2.19394 -0.37605 H -1.30584 -0.38743 2.53817 H -0.62275 1.76262 1.4956 C 1.67652 2.08657 0.17605 C 2.73072 -0.51412 -0.81661 H 0.88451 -2.45345 -0.53055 H -0.5152 -2.53892 1.55899 H 3.08719 -1.45508 -1.21121 S -1.39796 0.372 -0.78902 O -0.65246 -0.83869 -1.16816 O -2.75912 0.48626 -0.3669 H 3.41759 0.30335 -0.98657 H 1.31515 3.02147 0.57634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571827 -0.375580 1.729795 2 6 0 -0.205154 0.821967 1.131424 3 6 0 1.051819 0.913804 0.359685 4 6 0 1.559966 -0.376508 -0.179690 5 6 0 0.679682 -1.554067 0.053067 6 6 0 -0.121453 -1.598578 1.186292 7 1 0 2.597680 2.193940 -0.376051 8 1 0 -1.305844 -0.387430 2.538168 9 1 0 -0.622753 1.762616 1.495603 10 6 0 1.676518 2.086565 0.176054 11 6 0 2.730715 -0.514119 -0.816608 12 1 0 0.884506 -2.453453 -0.530551 13 1 0 -0.515202 -2.538920 1.558985 14 1 0 3.087186 -1.455083 -1.211213 15 16 0 -1.397958 0.372001 -0.789019 16 8 0 -0.652455 -0.838685 -1.168162 17 8 0 -2.759117 0.486258 -0.366902 18 1 0 3.417586 0.303353 -0.986568 19 1 0 1.315150 3.021467 0.576340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388026 0.000000 3 C 2.485144 1.477835 0.000000 4 C 2.861936 2.504199 1.487966 0.000000 5 C 2.401359 2.755236 2.514535 1.488530 0.000000 6 C 1.412075 2.422613 2.893425 2.487274 1.388523 7 H 4.591600 3.465641 2.137695 2.778959 4.232070 8 H 1.091965 2.157102 3.463751 3.949650 3.388079 9 H 2.151586 1.091712 2.194307 3.485215 3.844169 10 C 3.678495 2.460209 1.341394 2.491358 3.776640 11 C 4.172547 3.768193 2.498264 1.339871 2.458569 12 H 3.398180 3.831174 3.486966 2.212024 1.091539 13 H 2.170811 3.402132 3.976830 3.464872 2.159970 14 H 4.816973 4.638147 3.496007 2.135361 2.721080 15 S 2.754232 2.305071 2.759434 3.111408 2.955577 16 O 2.935834 2.871574 2.882722 2.466879 1.943646 17 O 3.150102 2.980001 3.903070 4.408389 4.020527 18 H 4.873910 4.228368 2.789606 2.136356 3.467992 19 H 4.053525 2.730795 2.135070 3.489663 4.648994 6 7 8 9 10 6 C 0.000000 7 H 4.921158 0.000000 8 H 2.167309 5.513043 0.000000 9 H 3.412419 3.749709 2.485207 0.000000 10 C 4.222980 1.079300 4.538140 2.670730 0.000000 11 C 3.650003 2.746884 5.250179 4.666432 2.976620 12 H 2.165713 4.955512 4.299200 4.914506 4.662439 13 H 1.085441 5.986181 2.492554 4.303347 5.302004 14 H 4.007990 3.775246 5.873368 5.607503 4.056817 15 S 3.068306 4.410797 3.414000 2.784645 3.650137 16 O 2.530386 4.515267 3.790439 3.723344 3.973427 17 O 3.703542 5.622414 3.363743 3.108386 4.746645 18 H 4.567654 2.149255 5.933948 4.961347 2.750064 19 H 4.876544 1.799092 4.726411 2.487010 1.079286 11 12 13 14 15 11 C 0.000000 12 H 2.692830 0.000000 13 H 4.503248 2.516475 0.000000 14 H 1.080832 2.512338 4.671820 0.000000 15 S 4.222785 3.641379 3.842635 4.861378 0.000000 16 O 3.416837 2.318679 3.216670 3.790345 1.471491 17 O 5.598325 4.684514 4.230354 6.217791 1.429682 18 H 1.081175 3.771528 5.479523 1.803254 4.820083 19 H 4.055181 5.602268 5.935797 5.135655 4.030488 16 17 18 19 16 O 0.000000 17 O 2.614482 0.000000 18 H 4.231130 6.210403 0.000000 19 H 4.670710 4.890464 3.775058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588059 0.9422396 0.8590285 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080596425390 -0.709743340989 3.268838816035 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 -0.387684875066 1.553292520270 2.138081500174 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.987649851366 1.726839299135 0.679706144107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.947908516613 -0.711497006841 -0.339564888818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.284412837452 -2.936761022155 0.100282096694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.229512908017 -3.020874622056 2.241766993633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.908903780874 4.145945751983 -0.710633401998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.467687532272 -0.732136595664 4.796442399254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.176832618433 3.330861517442 2.826280073522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 3.168159876853 3.943036408465 0.332693844599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.160303496963 -0.971544109713 -1.543165477923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671474102894 -4.636354249907 -1.002596089529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.973590683115 -4.797863473306 2.946054695277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.833936061279 -2.749708370618 -2.288860858591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.641757765277 0.702980011160 -1.491029823643 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -1.232961264032 -1.584884961759 -2.207506258844 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.213975498589 0.918894449925 -0.693344297608 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.458301575584 0.573254091589 -1.864343331469 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.485273323665 5.709745149552 1.089124759427 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 347.7640093497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061568062E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-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 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -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 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.13045 -0.26546 -0.16749 0.38709 -0.13407 2 1PX 0.01133 -0.06620 -0.03451 0.02425 -0.00241 3 1PY 0.01378 0.00095 -0.01110 -0.04454 -0.13033 4 1PZ -0.05634 0.08340 0.03588 -0.05445 0.00744 5 2 C 1S 0.14401 -0.26340 -0.17427 0.14106 -0.34807 6 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05651 7 1PY -0.04762 0.08562 0.03550 -0.13502 -0.03348 8 1PZ -0.03496 0.02212 -0.00340 0.08531 0.01380 9 3 C 1S 0.09589 -0.31216 -0.20572 -0.29255 -0.33516 10 1PX -0.03571 0.02283 -0.00693 -0.14014 0.05899 11 1PY -0.02632 0.06634 0.01798 -0.06306 -0.17929 12 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 13 4 C 1S 0.07717 -0.33122 -0.20276 -0.31858 0.28879 14 1PX -0.03659 0.05967 -0.00519 -0.13757 0.07030 15 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19273 16 1PZ 0.01454 -0.03318 -0.02214 0.06775 -0.07197 17 5 C 1S 0.08925 -0.31021 -0.14158 0.10934 0.37108 18 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05112 19 1PY 0.03927 -0.09046 -0.02805 -0.04169 0.01022 20 1PZ 0.01721 -0.04568 -0.04842 0.11698 -0.00385 21 6 C 1S 0.10121 -0.27313 -0.14404 0.35313 0.16289 22 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07559 23 1PY 0.04797 -0.09255 -0.04755 0.08848 -0.04917 24 1PZ -0.02356 0.05761 0.00839 0.00736 -0.09755 25 7 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10425 26 8 H 1S 0.03842 -0.07347 -0.05426 0.14773 -0.05682 27 9 H 1S 0.04678 -0.07389 -0.06399 0.03667 -0.16196 28 10 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33671 29 1PX -0.01406 0.03615 0.02340 0.02109 0.08535 30 1PY -0.01845 0.07560 0.05403 0.10386 0.07289 31 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03917 32 11 C 1S 0.01832 -0.14985 -0.12291 -0.34721 0.30609 33 1PX -0.01550 0.07822 0.04868 0.08864 -0.09071 34 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 35 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 37 13 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06585 38 14 H 1S 0.00530 -0.04992 -0.04145 -0.11961 0.14042 39 15 S 1S 0.60943 0.10618 0.10003 -0.04457 -0.02019 40 1PX -0.12716 -0.26908 0.26938 0.00179 -0.05262 41 1PY -0.16397 0.07769 -0.24164 0.01686 -0.02017 42 1PZ 0.06219 0.02621 -0.14679 0.04497 -0.02511 43 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 44 1D+1 -0.04295 -0.02580 0.00206 0.00744 -0.00662 45 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 46 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 47 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 48 16 O 1S 0.38059 -0.21639 0.61727 -0.07581 0.03552 49 1PX -0.12130 -0.03939 -0.10595 0.01915 0.03751 50 1PY 0.16581 -0.03562 0.17023 -0.03687 -0.03340 51 1PZ 0.08652 -0.05816 0.03296 0.02404 0.02382 52 17 O 1S 0.46271 0.40688 -0.38585 -0.02775 0.07631 53 1PX 0.25082 0.14055 -0.09902 -0.01003 0.00910 54 1PY -0.04850 -0.00709 -0.02095 0.00249 -0.00684 55 1PZ -0.07110 -0.05442 0.01867 0.01520 -0.01369 56 18 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08967 57 19 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.29102 0.27479 -0.05391 -0.15730 0.20193 2 1PX -0.03889 -0.05561 -0.02952 0.02267 -0.10864 3 1PY 0.18126 -0.22787 0.22440 -0.04581 0.08966 4 1PZ 0.02152 0.06791 -0.00055 -0.07957 0.08438 5 2 C 1S 0.27440 -0.24973 0.27639 0.03128 -0.13711 6 1PX -0.11085 -0.08292 -0.11751 -0.00704 -0.19287 7 1PY -0.09735 -0.06289 0.14264 0.07563 -0.14518 8 1PZ 0.10495 0.08882 0.10142 -0.12674 0.12195 9 3 C 1S -0.13669 -0.13257 -0.22259 -0.01160 -0.20530 10 1PX -0.08549 0.19025 -0.12504 -0.08294 0.15204 11 1PY -0.14357 0.18823 0.25553 0.04221 -0.01518 12 1PZ 0.03764 -0.06498 0.12045 0.01198 -0.10742 13 4 C 1S 0.11432 -0.15251 -0.23520 -0.09450 0.19070 14 1PX 0.19107 0.21736 0.07343 0.05183 -0.08651 15 1PY 0.01449 0.05180 -0.27497 -0.00485 -0.16361 16 1PZ -0.09953 -0.09088 -0.11061 -0.01140 -0.00702 17 5 C 1S -0.33719 -0.19081 0.25699 0.01064 0.12450 18 1PX 0.09978 -0.10036 0.00879 -0.02734 0.19029 19 1PY 0.07611 -0.08588 -0.18248 -0.07815 0.11419 20 1PZ -0.08854 0.09588 -0.09868 0.12714 -0.14079 21 6 C 1S -0.25400 0.31616 -0.10321 0.12719 -0.23286 22 1PX -0.10198 -0.13682 0.08778 0.03483 0.00723 23 1PY 0.12113 0.02041 -0.09788 -0.09386 0.15079 24 1PZ 0.15135 0.15802 -0.14986 -0.04464 0.01536 25 7 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20768 26 8 H 1S 0.15103 0.17471 -0.01379 -0.11610 0.17400 27 9 H 1S 0.11842 -0.10622 0.24488 0.03031 -0.06848 28 10 C 1S -0.31826 0.32233 0.18888 -0.03279 0.23913 29 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14369 30 1PY 0.02426 0.04529 0.17895 0.01056 0.16594 31 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06508 32 11 C 1S 0.36803 0.26026 0.17629 0.10778 -0.22133 33 1PX -0.01916 0.08249 0.11020 0.07725 -0.20029 34 1PY 0.00186 0.03997 -0.12432 -0.01263 -0.03573 35 1PZ 0.01034 -0.03103 -0.08885 -0.03646 0.08851 36 12 H 1S -0.14888 -0.08232 0.24117 -0.00357 0.06487 37 13 H 1S -0.12286 0.19089 -0.04572 0.08856 -0.18386 38 14 H 1S 0.16220 0.12232 0.18648 0.08055 -0.14873 39 15 S 1S 0.03619 -0.02964 -0.05055 0.48303 0.18342 40 1PX 0.03571 -0.03717 -0.00156 0.07596 0.00604 41 1PY 0.00525 -0.05084 0.02051 0.04411 0.00632 42 1PZ 0.02392 -0.05017 0.04850 0.00854 -0.00186 43 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 44 1D+1 0.00346 -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 -0.00030 -0.01231 0.00127 47 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 48 16 O 1S -0.03826 0.04950 0.10114 -0.46680 -0.17060 49 1PX -0.03850 -0.07467 0.06051 -0.15652 -0.00896 50 1PY 0.04800 0.00619 -0.09048 0.24145 0.09267 51 1PZ -0.03252 -0.03577 0.01853 0.06522 0.03339 52 17 O 1S -0.07645 0.00482 0.03301 -0.46372 -0.18797 53 1PX 0.00414 -0.01110 -0.01152 0.22390 0.10926 54 1PY 0.00240 -0.01338 0.00991 -0.00805 -0.01131 55 1PZ 0.01257 -0.01124 0.02396 -0.05705 -0.02904 56 18 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 57 19 H 1S -0.14102 0.15068 0.19035 -0.00352 0.15957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.03603 0.01092 -0.17095 -0.06870 0.00834 2 1PX 0.21680 -0.13296 0.10665 -0.15188 0.15647 3 1PY 0.05258 0.25665 0.10041 -0.18461 -0.02353 4 1PZ -0.29298 0.01507 -0.11509 -0.09945 -0.09065 5 2 C 1S -0.02102 0.01760 0.19871 -0.00592 0.02200 6 1PX 0.04026 -0.23080 -0.13741 -0.13694 0.08570 7 1PY -0.28381 -0.08689 0.15128 0.12916 -0.05507 8 1PZ -0.06882 0.11489 0.11214 -0.24817 0.05035 9 3 C 1S -0.09974 0.02632 -0.20384 -0.05282 -0.00965 10 1PX -0.05170 0.22608 -0.00366 -0.13469 0.01239 11 1PY -0.13609 -0.09887 -0.15462 -0.00290 -0.00250 12 1PZ 0.01242 -0.17701 0.01703 -0.14162 0.10042 13 4 C 1S -0.10336 -0.06991 0.18692 0.04999 0.00996 14 1PX -0.12875 0.01814 0.19211 -0.06234 0.10234 15 1PY 0.02652 0.31614 0.04840 0.01712 0.00393 16 1PZ 0.08541 0.01135 -0.01158 -0.18026 -0.00393 17 5 C 1S -0.01958 0.09425 -0.12935 -0.10210 -0.04284 18 1PX -0.13305 -0.20467 -0.04225 -0.13318 -0.05152 19 1PY 0.20437 -0.23606 0.06839 0.13848 -0.00178 20 1PZ 0.13773 -0.01715 0.23059 -0.21469 -0.02402 21 6 C 1S -0.05228 -0.06461 0.17647 0.04287 0.02843 22 1PX 0.12413 0.04544 0.05918 -0.27180 0.00264 23 1PY 0.30011 -0.15690 -0.19119 -0.01469 0.09605 24 1PZ -0.18096 -0.22288 -0.01410 0.05144 0.02314 25 7 H 1S 0.18205 0.12991 0.15270 0.01090 -0.02447 26 8 H 1S -0.25732 0.07063 -0.19346 -0.01354 -0.12135 27 9 H 1S -0.18851 0.03494 0.24722 0.05809 -0.03004 28 10 C 1S 0.09136 -0.04693 0.03384 0.00580 -0.00102 29 1PX 0.17097 0.19045 0.18137 -0.03861 -0.00441 30 1PY 0.19106 -0.22793 0.26185 0.11645 0.03609 31 1PZ -0.06951 -0.16655 -0.04592 -0.06552 0.06935 32 11 C 1S 0.08661 -0.01815 -0.04832 0.00247 0.00424 33 1PX 0.24744 0.10955 -0.25772 -0.10773 -0.07001 34 1PY 0.03873 0.31737 0.16777 0.01317 0.04039 35 1PZ -0.11408 -0.00914 0.20692 -0.04929 0.07088 36 12 H 1S -0.18364 0.15491 -0.20177 -0.06602 -0.01287 37 13 H 1S -0.25815 -0.00503 0.17975 0.10783 -0.03730 38 14 H 1S 0.09853 -0.15637 -0.23350 -0.02045 -0.05795 39 15 S 1S -0.04481 0.02691 -0.06442 0.04708 0.02764 40 1PX 0.04500 -0.01623 0.01315 0.13918 -0.32970 41 1PY -0.02535 0.01396 -0.03443 0.16472 0.18625 42 1PZ 0.08928 0.11885 -0.03179 0.37486 -0.03906 43 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00124 44 1D+1 0.00697 0.00233 -0.00041 -0.00455 -0.00197 45 1D-1 -0.01288 -0.01430 0.01518 -0.03002 -0.01068 46 1D+2 0.00107 0.00136 -0.01900 0.02440 0.05890 47 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03261 48 16 O 1S -0.02231 0.02096 0.01656 0.08212 0.25920 49 1PX 0.04840 0.04888 -0.10783 0.35966 0.10642 50 1PY 0.00074 -0.11721 0.04662 -0.12868 -0.44957 51 1PZ 0.12385 0.10720 -0.06733 0.28538 -0.21353 52 17 O 1S 0.05702 -0.07683 0.07430 -0.02912 -0.33212 53 1PX -0.03922 0.09274 -0.09431 0.14362 0.45354 54 1PY -0.01046 -0.00731 -0.00011 0.10521 0.06825 55 1PZ 0.05968 0.04836 0.02199 0.24998 -0.28068 56 18 H 1S 0.18336 0.20044 -0.06810 -0.03355 -0.01869 57 19 H 1S 0.09571 -0.22942 0.12364 0.06463 0.03880 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 1 1 C 1S 0.01960 -0.02958 0.03580 0.06212 0.00076 2 1PX 0.05699 -0.10385 0.16382 -0.04347 -0.13686 3 1PY 0.02879 -0.10246 0.04088 -0.09809 0.33608 4 1PZ -0.18673 0.13972 -0.23073 0.07259 0.11164 5 2 C 1S -0.03439 -0.06152 0.02826 -0.07225 -0.08707 6 1PX -0.07739 -0.21601 -0.10960 0.07344 -0.03746 7 1PY -0.09728 0.37085 -0.15704 0.03657 -0.28052 8 1PZ 0.03842 0.14277 0.00402 -0.05822 0.05393 9 3 C 1S -0.01059 -0.04800 -0.03313 -0.04107 0.04610 10 1PX 0.12800 0.17912 0.06586 -0.10305 0.08191 11 1PY 0.27211 0.16227 0.21254 0.05918 -0.08448 12 1PZ 0.01756 -0.09127 -0.10240 0.04508 -0.01962 13 4 C 1S -0.02459 0.02875 -0.07792 -0.00652 0.04391 14 1PX 0.28651 -0.10852 0.15776 0.12177 0.02607 15 1PY -0.06489 -0.10044 -0.03856 0.05879 0.11788 16 1PZ -0.11771 0.08710 -0.18288 -0.08083 0.07484 17 5 C 1S -0.02771 0.05372 -0.02171 0.08925 -0.05843 18 1PX -0.11914 -0.07942 -0.02068 -0.07231 -0.14876 19 1PY -0.04978 0.35220 -0.11324 -0.08445 0.02901 20 1PZ 0.06484 0.27601 -0.00853 -0.00065 0.21463 21 6 C 1S 0.00161 0.04564 0.04401 -0.04626 -0.00805 22 1PX 0.01796 0.18591 0.02100 0.06422 0.13066 23 1PY 0.16144 0.18993 0.10879 0.18227 -0.31299 24 1PZ -0.15013 -0.16343 -0.00475 -0.10077 -0.19561 25 7 H 1S -0.18194 -0.07462 0.01968 -0.23977 -0.20810 26 8 H 1S -0.11857 0.11305 -0.19426 0.09816 0.13395 27 9 H 1S -0.05108 0.28633 -0.05474 -0.04175 -0.19690 28 10 C 1S 0.00806 -0.01150 0.02047 -0.03596 0.02598 29 1PX -0.20070 -0.08110 -0.00472 -0.29586 -0.23049 30 1PY -0.20165 -0.20162 -0.24702 0.21333 0.16063 31 1PZ 0.11676 0.00766 -0.10490 0.20592 0.20223 32 11 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 33 1PX -0.26266 0.11227 -0.19403 -0.02280 -0.02244 34 1PY -0.07603 -0.02649 -0.07404 0.50515 -0.22502 35 1PZ 0.14353 -0.03229 0.02711 0.10723 0.00593 36 12 H 1S -0.02998 -0.30707 0.05818 0.08031 -0.16101 37 13 H 1S -0.13703 -0.17905 -0.05164 -0.18174 0.11095 38 14 H 1S -0.05178 0.04937 -0.01141 -0.33563 0.15498 39 15 S 1S -0.08384 0.00284 0.10271 0.04548 0.01759 40 1PX -0.05169 -0.02272 0.18424 0.07601 0.04468 41 1PY -0.26133 0.09153 0.29522 0.06932 0.12616 42 1PZ 0.22082 -0.02565 -0.15112 -0.07979 0.05250 43 1D 0 0.00458 -0.00826 0.00581 -0.00754 0.00091 44 1D+1 0.00502 -0.01032 -0.00524 0.00600 -0.02156 45 1D-1 -0.02488 0.00604 0.03028 0.00415 0.00906 46 1D+2 -0.04147 0.01006 0.01763 0.00295 0.00732 47 1D-2 0.03846 -0.02298 -0.06942 -0.02534 -0.04158 48 16 O 1S -0.06361 0.05263 0.02825 -0.03303 0.05504 49 1PX -0.22425 0.07823 0.23842 0.07233 0.09803 50 1PY -0.13548 0.00691 0.23938 0.11089 0.02663 51 1PZ 0.27256 -0.00754 -0.20854 0.00310 -0.00486 52 17 O 1S -0.02670 -0.03047 0.11475 0.05545 -0.00252 53 1PX 0.02011 0.06214 -0.13242 -0.08932 0.07646 54 1PY -0.26610 0.11163 0.40077 0.11162 0.21151 55 1PZ 0.18393 -0.03847 -0.05285 -0.04787 0.08931 56 18 H 1S -0.18068 0.04713 -0.13332 0.25358 -0.13949 57 19 H 1S -0.04630 -0.10206 -0.17287 0.23812 0.22669 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 0.09083 0.17832 0.05474 0.09650 0.15387 3 1PY -0.05900 0.15370 0.09922 -0.12717 -0.08296 4 1PZ 0.11427 -0.17850 0.17027 -0.11667 0.10193 5 2 C 1S -0.02550 -0.01041 0.01147 -0.02920 -0.02886 6 1PX 0.11621 -0.19261 0.28645 -0.12629 0.08765 7 1PY 0.00858 -0.15039 -0.05492 0.13175 0.13114 8 1PZ -0.01421 0.23239 0.11795 0.18625 0.19449 9 3 C 1S -0.00348 -0.06103 -0.02315 0.01050 0.01264 10 1PX 0.05324 0.22188 0.00733 0.30715 0.14575 11 1PY 0.01718 0.13858 0.11373 -0.20495 -0.14901 12 1PZ 0.22574 -0.05520 0.34615 0.08141 0.10390 13 4 C 1S -0.03134 0.05274 -0.03862 0.04118 -0.02719 14 1PX 0.14689 -0.22129 0.10177 0.01010 0.06748 15 1PY -0.13918 -0.14697 -0.21141 0.20086 0.22955 16 1PZ 0.24745 0.04126 -0.00751 0.22764 -0.02709 17 5 C 1S 0.01861 0.00831 -0.01039 -0.01933 -0.02812 18 1PX 0.22929 0.22328 -0.09534 -0.02496 -0.14673 19 1PY -0.07383 0.19453 0.17701 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1.06008 7 1PY 1.07337 8 1PZ 1.09467 9 3 C 1S 1.08530 10 1PX 0.93229 11 1PY 0.94338 12 1PZ 0.93959 13 4 C 1S 1.10002 14 1PX 0.96570 15 1PY 0.96930 16 1PZ 0.97306 17 5 C 1S 1.12800 18 1PX 0.85588 19 1PY 0.99626 20 1PZ 0.89698 21 6 C 1S 1.10465 22 1PX 1.12408 23 1PY 1.06631 24 1PZ 1.05874 25 7 H 1S 0.83810 26 8 H 1S 0.85344 27 9 H 1S 0.82859 28 10 C 1S 1.12079 29 1PX 1.11312 30 1PY 1.06566 31 1PZ 1.10121 32 11 C 1S 1.12360 33 1PX 1.03871 34 1PY 1.14752 35 1PZ 1.01775 36 12 H 1S 0.85486 37 13 H 1S 0.82742 38 14 H 1S 0.84181 39 15 S 1S 1.87621 40 1PX 0.78379 41 1PY 0.86204 42 1PZ 0.82473 43 1D 0 0.05997 44 1D+1 0.09232 45 1D-1 0.03758 46 1D+2 0.10778 47 1D-2 0.16574 48 16 O 1S 1.88900 49 1PX 1.56521 50 1PY 1.57739 51 1PZ 1.59256 52 17 O 1S 1.87575 53 1PX 1.44270 54 1PY 1.66678 55 1PZ 1.64346 56 18 H 1S 0.83967 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349693 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877121 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828590 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400778 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327584 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810148 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624149 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628684 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003161 2 C -0.349693 3 C 0.099437 4 C -0.008092 5 C 0.122879 6 C -0.353780 7 H 0.161895 8 H 0.146560 9 H 0.171410 10 C -0.400778 11 C -0.327584 12 H 0.145135 13 H 0.172582 14 H 0.158192 15 S 1.189852 16 O -0.624149 17 O -0.628684 18 H 0.160330 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178283 3 C 0.099437 4 C -0.008092 5 C 0.268014 6 C -0.181198 10 C -0.077555 11 C -0.009062 15 S 1.189852 16 O -0.624149 17 O -0.628684 APT charges: 1 1 C 0.003161 2 C -0.349693 3 C 0.099437 4 C -0.008092 5 C 0.122879 6 C -0.353780 7 H 0.161895 8 H 0.146560 9 H 0.171410 10 C -0.400778 11 C -0.327584 12 H 0.145135 13 H 0.172582 14 H 0.158192 15 S 1.189852 16 O -0.624149 17 O -0.628684 18 H 0.160330 19 H 0.161327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149721 2 C -0.178283 3 C 0.099437 4 C -0.008092 5 C 0.268014 6 C -0.181198 10 C -0.077555 11 C -0.009062 15 S 1.189852 16 O -0.624149 17 O -0.628684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4726 Y= 0.3389 Z= 0.0810 Tot= 2.4970 N-N= 3.477640093497D+02 E-N=-6.237556639277D+02 KE=-3.449013816764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170734 -0.928018 2 O -1.109362 -1.039642 3 O -1.070089 -0.910578 4 O -1.018430 -1.022805 5 O -0.994986 -1.003380 6 O -0.902395 -0.909153 7 O -0.850855 -0.862412 8 O -0.774921 -0.775783 9 O -0.749836 -0.639448 10 O -0.719560 -0.713605 11 O -0.636351 -0.628317 12 O -0.612123 -0.580060 13 O -0.603502 -0.608305 14 O -0.586167 -0.493951 15 O -0.547642 -0.401880 16 O -0.543860 -0.468363 17 O -0.528223 -0.520668 18 O -0.521175 -0.435080 19 O -0.514935 -0.520566 20 O -0.494116 -0.478170 21 O -0.473590 -0.384957 22 O -0.457187 -0.441296 23 O -0.444291 -0.383667 24 O -0.437595 -0.394317 25 O -0.426627 -0.333397 26 O -0.405887 -0.387264 27 O -0.375550 -0.363659 28 O -0.350535 -0.278891 29 O -0.314144 -0.337438 30 V -0.032859 -0.297184 31 V -0.015024 -0.161500 32 V 0.014972 -0.156402 33 V 0.024362 -0.268629 34 V 0.047548 -0.207680 35 V 0.079101 -0.202447 36 V 0.097067 -0.080015 37 V 0.130781 -0.220406 38 V 0.134652 -0.223534 39 V 0.148246 -0.239204 40 V 0.163243 -0.183416 41 V 0.169337 -0.213331 42 V 0.184622 -0.243098 43 V 0.193209 -0.210247 44 V 0.202725 -0.185520 45 V 0.207500 -0.241329 46 V 0.209043 -0.240914 47 V 0.211133 -0.227793 48 V 0.215972 -0.239462 49 V 0.219400 -0.240657 50 V 0.221917 -0.234873 51 V 0.226231 -0.247095 52 V 0.233681 -0.249050 53 V 0.269961 -0.070478 54 V 0.280094 -0.125985 55 V 0.285780 -0.105896 56 V 0.291388 -0.109247 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449013816764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.244 -15.574 98.094 -20.917 3.371 65.975 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001145 -0.000008154 -0.000000156 2 6 0.000001500 0.000004600 -0.000004818 3 6 0.000001028 -0.000000779 0.000001854 4 6 0.000001119 0.000000901 -0.000001442 5 6 0.000004421 0.000000882 -0.000003857 6 6 -0.000008591 0.000002264 0.000003245 7 1 -0.000000038 0.000000039 -0.000000178 8 1 0.000000211 0.000000002 0.000000428 9 1 0.000000248 -0.000000313 0.000000441 10 6 -0.000000617 0.000000509 -0.000001263 11 6 0.000000041 0.000000123 0.000001081 12 1 0.000001537 -0.000000377 0.000000557 13 1 0.000000732 -0.000000003 0.000000740 14 1 -0.000000035 0.000000136 0.000000108 15 16 -0.000001441 0.000008146 0.000004774 16 8 0.000001910 -0.000008135 -0.000001530 17 8 -0.000000881 0.000000134 0.000000292 18 1 0.000000004 0.000000032 -0.000000289 19 1 -0.000000004 -0.000000005 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008591 RMS 0.000002717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 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 -0.519748 -0.377384 1.747033 2 6 0 -0.163522 0.824010 1.132466 3 6 0 1.103211 0.917485 0.376728 4 6 0 1.611222 -0.372316 -0.163806 5 6 0 0.713085 -1.542258 0.051383 6 6 0 -0.072989 -1.593032 1.206089 7 1 0 2.652218 2.196718 -0.353680 8 1 0 -1.244006 -0.381933 2.564313 9 1 0 -0.576628 1.762949 1.506157 10 6 0 1.729096 2.089691 0.194959 11 6 0 2.782912 -0.512611 -0.797494 12 1 0 0.921624 -2.445727 -0.525490 13 1 0 -0.450341 -2.538061 1.583073 14 1 0 3.137273 -1.453211 -1.194900 15 16 0 -1.341420 0.376826 -0.765296 16 8 0 -0.586443 -0.844655 -1.135955 17 8 0 -2.706115 0.486837 -0.348101 18 1 0 3.473576 0.303273 -0.961385 19 1 0 1.366640 3.024687 0.593916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395686 0.000000 3 C 2.487653 1.478001 0.000000 4 C 2.862231 2.502246 1.487898 0.000000 5 C 2.398340 2.745251 2.511650 1.490544 0.000000 6 C 1.403572 2.419857 2.893783 2.490648 1.397797 7 H 4.593513 3.467182 2.137606 2.778428 4.231343 8 H 1.092025 2.161466 3.461711 3.949058 3.389894 9 H 2.154596 1.091746 2.193691 3.483508 3.834596 10 C 3.681398 2.462289 1.341208 2.490800 3.774116 11 C 4.171386 3.767330 2.499073 1.339440 2.462712 12 H 3.394106 3.823290 3.486857 2.214813 1.092029 13 H 2.168000 3.404237 3.976127 3.462958 2.165931 14 H 4.815202 4.636552 3.496802 2.135490 2.727240 15 S 2.748777 2.277920 2.751863 3.105012 2.927600 16 O 2.921371 2.847637 2.871982 2.449064 1.893461 17 O 3.149074 2.961510 3.901512 4.405850 3.995966 18 H 4.872931 4.228931 2.790418 2.135630 3.471598 19 H 4.057367 2.733937 2.134682 3.489068 4.645263 6 7 8 9 10 6 C 0.000000 7 H 4.921569 0.000000 8 H 2.163981 5.508602 0.000000 9 H 3.406802 3.751346 2.483065 0.000000 10 C 4.222836 1.079173 4.534546 2.672520 0.000000 11 C 3.652099 2.748548 5.247371 4.665993 2.977829 12 H 2.171338 4.957497 4.300708 4.907679 4.662733 13 H 1.085168 5.982894 2.498324 4.303551 5.300273 14 H 4.011244 3.776892 5.871535 5.606466 4.057934 15 S 3.061962 4.408014 3.416358 2.768708 3.644731 16 O 2.511746 4.511190 3.786619 3.712203 3.967801 17 O 3.697934 5.624541 3.372637 3.098620 4.747120 18 H 4.568593 2.151527 5.929219 4.962214 2.751659 19 H 4.875512 1.798939 4.722606 2.490072 1.079240 11 12 13 14 15 11 C 0.000000 12 H 2.697280 0.000000 13 H 4.497051 2.517310 0.000000 14 H 1.080848 2.518392 4.665298 0.000000 15 S 4.219271 3.625697 3.847781 4.857189 0.000000 16 O 3.402553 2.282623 3.206128 3.773576 1.483035 17 O 5.597345 4.668179 4.238863 6.214985 1.431275 18 H 1.081454 3.776171 5.472163 1.803570 4.819548 19 H 4.056393 5.601477 5.934982 5.136787 4.023955 16 17 18 19 16 O 0.000000 17 O 2.624232 0.000000 18 H 4.222792 6.212761 0.000000 19 H 4.666776 4.890338 3.776802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650452 0.9463522 0.8609424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1011975241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.098282 0.005087 0.033907 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) = 0.604041872595E-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=3.58D-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=8.93D-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 -0.000076128 -0.001368534 0.000056908 2 6 -0.001958828 0.000170560 -0.003539881 3 6 -0.000044805 0.000188212 -0.000073228 4 6 0.000046621 0.000198250 -0.000288375 5 6 -0.003624907 0.002010144 -0.004345384 6 6 -0.001003293 0.000635853 0.000834447 7 1 0.000033955 0.000001540 0.000058864 8 1 0.000229730 0.000059065 0.000107273 9 1 -0.000057304 -0.000044213 -0.000074033 10 6 0.000089648 0.000055648 0.000176698 11 6 0.000004667 -0.000190077 0.000231376 12 1 -0.000137465 0.000022902 -0.000134031 13 1 0.000273234 0.000022315 0.000088187 14 1 -0.000027442 -0.000006464 -0.000015758 15 16 0.001915501 0.001760447 0.003129208 16 8 0.004092341 -0.002981433 0.003418922 17 8 0.000207007 -0.000490944 0.000274187 18 1 0.000044207 -0.000052499 0.000097583 19 1 -0.000006741 0.000009228 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345384 RMS 0.001396812 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 = 0.000005732 at pt 43 Maximum DWI gradient std dev = 0.037790957 at pt 39 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # 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 -0.519842 -0.382704 1.746913 2 6 0 -0.173441 0.823613 1.115615 3 6 0 1.103123 0.918272 0.376500 4 6 0 1.611266 -0.371036 -0.165045 5 6 0 0.694600 -1.532620 0.031269 6 6 0 -0.077014 -1.590025 1.208875 7 1 0 2.654175 2.196889 -0.350348 8 1 0 -1.233167 -0.378678 2.573557 9 1 0 -0.580424 1.760472 1.501234 10 6 0 1.729636 2.090049 0.195700 11 6 0 2.783227 -0.513534 -0.796562 12 1 0 0.910843 -2.442164 -0.534573 13 1 0 -0.435918 -2.540153 1.589830 14 1 0 3.135857 -1.453770 -1.196396 15 16 0 -1.337534 0.379647 -0.759781 16 8 0 -0.571808 -0.854885 -1.123079 17 8 0 -2.705609 0.485092 -0.346985 18 1 0 3.476831 0.301107 -0.955771 19 1 0 1.366158 3.025149 0.593394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404895 0.000000 3 C 2.490901 1.478130 0.000000 4 C 2.863100 2.500491 1.487882 0.000000 5 C 2.395958 2.735166 2.508575 1.492680 0.000000 6 C 1.393989 2.417363 2.894327 2.494771 1.409056 7 H 4.596431 3.468478 2.137505 2.777810 4.230224 8 H 1.091873 2.166591 3.459392 3.948518 3.392800 9 H 2.158061 1.091807 2.192866 3.481855 3.825041 10 C 3.685230 2.464104 1.340995 2.490197 3.771215 11 C 4.170929 3.766466 2.499778 1.338885 2.467023 12 H 3.390194 3.816293 3.487055 2.217367 1.092798 13 H 2.164787 3.407153 3.975113 3.460581 2.173087 14 H 4.813979 4.635011 3.497512 2.135504 2.733700 15 S 2.744688 2.251518 2.745553 3.100429 2.900361 16 O 2.909040 2.826271 2.863253 2.432643 1.842724 17 O 3.148818 2.943751 3.900964 4.404710 3.971858 18 H 4.872935 4.229437 2.791115 2.134796 3.475286 19 H 4.062150 2.736757 2.134282 3.488463 4.641145 6 7 8 9 10 6 C 0.000000 7 H 4.922528 0.000000 8 H 2.160187 5.504015 0.000000 9 H 3.400694 3.752525 2.480304 0.000000 10 C 4.222967 1.079052 4.530675 2.673840 0.000000 11 C 3.655351 2.749937 5.244741 4.665310 2.978805 12 H 2.177525 4.959229 4.302932 4.902095 4.663118 13 H 1.084750 5.979341 2.505054 4.303963 5.298300 14 H 4.015773 3.778244 5.869986 5.605293 4.058823 15 S 3.056816 4.404968 3.420101 2.755374 3.639499 16 O 2.494647 4.507483 3.785404 3.705022 3.963390 17 O 3.692740 5.626503 3.382861 3.091750 4.747820 18 H 4.570764 2.153436 5.924723 4.962654 2.752977 19 H 4.874565 1.798791 4.718429 2.492542 1.079208 11 12 13 14 15 11 C 0.000000 12 H 2.700754 0.000000 13 H 4.490539 2.517232 0.000000 14 H 1.080860 2.523018 4.658418 0.000000 15 S 4.216610 3.615043 3.854713 4.854203 0.000000 16 O 3.388125 2.250344 3.196634 3.756437 1.497462 17 O 5.597026 4.656474 4.249101 6.213165 1.432881 18 H 1.081700 3.779846 5.464654 1.803818 4.818993 19 H 4.057381 5.600993 5.934049 5.137694 4.017426 16 17 18 19 16 O 0.000000 17 O 2.636469 0.000000 18 H 4.213761 6.215065 0.000000 19 H 4.664403 4.890346 3.778260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703587 0.9499330 0.8625315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3861839055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000149 0.000001 0.000105 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) = 0.468149688419E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=9.43D-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 -0.000182829 -0.002529489 0.000166956 2 6 -0.004557954 0.000003183 -0.007850407 3 6 -0.000000498 0.000369712 -0.000113777 4 6 0.000100992 0.000511844 -0.000549018 5 6 -0.008474056 0.004529239 -0.009514495 6 6 -0.001947342 0.001225016 0.001450207 7 1 0.000080866 0.000003617 0.000125070 8 1 0.000488464 0.000137396 0.000312324 9 1 -0.000143306 -0.000107399 -0.000188026 10 6 0.000214808 0.000142565 0.000362553 11 6 0.000104243 -0.000403543 0.000455186 12 1 -0.000368925 0.000124721 -0.000306746 13 1 0.000607160 -0.000017943 0.000233766 14 1 -0.000059561 -0.000015182 -0.000051008 15 16 0.004501277 0.003896514 0.006876895 16 8 0.009202553 -0.006726320 0.007698710 17 8 0.000339036 -0.001070198 0.000699437 18 1 0.000115395 -0.000097181 0.000212231 19 1 -0.000020320 0.000023450 -0.000019858 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514495 RMS 0.003121196 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 = 0.012290476 at pt 67 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60635 # 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 -0.520086 -0.388037 1.747154 2 6 0 -0.183256 0.823357 1.098860 3 6 0 1.103184 0.918988 0.376363 4 6 0 1.611519 -0.369871 -0.166061 5 6 0 0.676244 -1.522875 0.011054 6 6 0 -0.081071 -1.587194 1.211844 7 1 0 2.656048 2.197022 -0.347193 8 1 0 -1.221754 -0.375141 2.583228 9 1 0 -0.583928 1.758013 1.496674 10 6 0 1.730126 2.090381 0.196424 11 6 0 2.783551 -0.514382 -0.795662 12 1 0 0.901568 -2.439001 -0.542323 13 1 0 -0.420789 -2.542301 1.596637 14 1 0 3.134485 -1.454267 -1.197825 15 16 0 -1.333887 0.382827 -0.754325 16 8 0 -0.557018 -0.865837 -1.110874 17 8 0 -2.705232 0.483414 -0.345779 18 1 0 3.479915 0.299011 -0.950596 19 1 0 1.365621 3.025639 0.592774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414643 0.000000 3 C 2.494471 1.478538 0.000000 4 C 2.864343 2.499006 1.487879 0.000000 5 C 2.394391 2.725228 2.505678 1.495168 0.000000 6 C 1.384655 2.415360 2.895072 2.499072 1.421113 7 H 4.599635 3.469823 2.137356 2.777191 4.229137 8 H 1.091569 2.172148 3.456929 3.947917 3.396435 9 H 2.161560 1.091959 2.192124 3.480310 3.815668 10 C 3.689278 2.465922 1.340745 2.489639 3.768375 11 C 4.170838 3.765727 2.500365 1.338260 2.471556 12 H 3.386629 3.809633 3.487223 2.219663 1.093747 13 H 2.161798 3.410551 3.973925 3.457865 2.181005 14 H 4.813069 4.633545 3.498084 2.135387 2.740263 15 S 2.741149 2.225379 2.739569 3.096454 2.873697 16 O 2.897927 2.806421 2.855476 2.416859 1.792026 17 O 3.148755 2.926245 3.900673 4.403945 3.948026 18 H 4.873387 4.230133 2.791781 2.133964 3.479168 19 H 4.067145 2.739560 2.133937 3.487948 4.637092 6 7 8 9 10 6 C 0.000000 7 H 4.923689 0.000000 8 H 2.156600 5.499158 0.000000 9 H 3.394761 3.753667 2.477452 0.000000 10 C 4.223278 1.078991 4.526503 2.675064 0.000000 11 C 3.658834 2.751199 5.242018 4.664600 2.979720 12 H 2.183634 4.960744 4.305471 4.896849 4.663428 13 H 1.084298 5.975498 2.512267 4.304568 5.296109 14 H 4.020445 3.779469 5.868363 5.604075 4.059641 15 S 3.052270 4.401890 3.424375 2.742366 3.634260 16 O 2.478286 4.504231 3.785373 3.699272 3.959707 17 O 3.687795 5.628479 3.393657 3.085315 4.748551 18 H 4.573242 2.155295 5.920142 4.963127 2.754346 19 H 4.873849 1.798706 4.713993 2.494926 1.079196 11 12 13 14 15 11 C 0.000000 12 H 2.703737 0.000000 13 H 4.483675 2.516833 0.000000 14 H 1.080867 2.526915 4.651108 0.000000 15 S 4.214260 3.606233 3.862272 4.851593 0.000000 16 O 3.373763 2.219362 3.187430 3.739117 1.513213 17 O 5.596850 4.646305 4.259884 6.211512 1.434439 18 H 1.081913 3.783023 5.456825 1.804003 4.818530 19 H 4.058329 5.600543 5.933040 5.138549 4.010795 16 17 18 19 16 O 0.000000 17 O 2.649655 0.000000 18 H 4.204686 6.217383 0.000000 19 H 4.662890 4.890362 3.779779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751883 0.9532902 0.8639577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6493733546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = 0.222970879025E-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 -0.000348814 -0.003657391 0.000414698 2 6 -0.007316046 -0.000200857 -0.012376329 3 6 0.000108626 0.000520389 -0.000128763 4 6 0.000249613 0.000800344 -0.000717086 5 6 -0.013593577 0.007242874 -0.014908093 6 6 -0.002888733 0.001753308 0.002074617 7 1 0.000126541 0.000004029 0.000194226 8 1 0.000786559 0.000236359 0.000561118 9 1 -0.000225657 -0.000165639 -0.000292524 10 6 0.000323906 0.000227992 0.000563723 11 6 0.000231092 -0.000603254 0.000687843 12 1 -0.000532972 0.000200755 -0.000427305 13 1 0.000997916 -0.000071236 0.000394041 14 1 -0.000091554 -0.000022516 -0.000084867 15 16 0.007037581 0.006677568 0.010824476 16 8 0.014612218 -0.011163633 0.011720562 17 8 0.000377803 -0.001671990 0.001223166 18 1 0.000183052 -0.000146126 0.000318469 19 1 -0.000037556 0.000039023 -0.000041970 ------------------------------------------------------------------- Cartesian Forces: Max 0.014908093 RMS 0.004943172 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 = 0.006571471 at pt 12 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90955 # 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 -0.520474 -0.393055 1.747688 2 6 0 -0.193167 0.823053 1.082117 3 6 0 1.103348 0.919643 0.376213 4 6 0 1.611885 -0.368785 -0.166941 5 6 0 0.657878 -1.513058 -0.009063 6 6 0 -0.084966 -1.584653 1.214685 7 1 0 2.657973 2.197078 -0.343966 8 1 0 -1.209591 -0.371260 2.593384 9 1 0 -0.587552 1.755547 1.491968 10 6 0 1.730561 2.090702 0.197188 11 6 0 2.783894 -0.515197 -0.794738 12 1 0 0.893452 -2.436007 -0.549006 13 1 0 -0.404780 -2.544476 1.603472 14 1 0 3.133060 -1.454727 -1.199242 15 16 0 -1.330319 0.386335 -0.748840 16 8 0 -0.542239 -0.877376 -1.099240 17 8 0 -2.704917 0.481711 -0.344484 18 1 0 3.482977 0.296843 -0.945585 19 1 0 1.364979 3.026200 0.592008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424441 0.000000 3 C 2.498182 1.479385 0.000000 4 C 2.865893 2.497766 1.487842 0.000000 5 C 2.393552 2.715210 2.502981 1.498137 0.000000 6 C 1.376105 2.413780 2.895967 2.503304 1.433354 7 H 4.602861 3.471405 2.137138 2.776562 4.228197 8 H 1.091128 2.177942 3.454267 3.947167 3.400569 9 H 2.164805 1.092274 2.191526 3.478835 3.806306 10 C 3.693271 2.467946 1.340457 2.489126 3.765670 11 C 4.171054 3.765154 2.500826 1.337599 2.476481 12 H 3.383436 3.802996 3.487188 2.221605 1.094929 13 H 2.159351 3.414212 3.972497 3.454697 2.189368 14 H 4.812468 4.632134 3.498489 2.135155 2.747081 15 S 2.737873 2.199146 2.733659 3.092794 2.847436 16 O 2.887912 2.787764 2.848543 2.401686 1.741510 17 O 3.148681 2.908710 3.900522 4.403368 3.924283 18 H 4.874145 4.231135 2.792430 2.133151 3.483389 19 H 4.072080 2.742605 2.133683 3.487534 4.633157 6 7 8 9 10 6 C 0.000000 7 H 4.924896 0.000000 8 H 2.153581 5.493854 0.000000 9 H 3.389162 3.754869 2.474542 0.000000 10 C 4.223704 1.079008 4.521891 2.676272 0.000000 11 C 3.662224 2.752360 5.239085 4.663899 2.980627 12 H 2.189227 4.961961 4.308199 4.891634 4.663545 13 H 1.083834 5.971207 2.520022 4.305350 5.293598 14 H 4.024875 3.780593 5.866560 5.602805 4.060429 15 S 3.048136 4.398771 3.429138 2.729041 3.628886 16 O 2.462435 4.501563 3.786420 3.694414 3.956745 17 O 3.683071 5.630549 3.405089 3.078709 4.749287 18 H 4.575698 2.157190 5.915306 4.963738 2.755870 19 H 4.873401 1.798701 4.709209 2.497372 1.079208 11 12 13 14 15 11 C 0.000000 12 H 2.706228 0.000000 13 H 4.476274 2.516015 0.000000 14 H 1.080859 2.530131 4.643174 0.000000 15 S 4.212079 3.598709 3.870356 4.849136 0.000000 16 O 3.359622 2.189360 3.178485 3.721714 1.529973 17 O 5.596750 4.637151 4.271180 6.209861 1.436009 18 H 1.082072 3.785682 5.448434 1.804101 4.818146 19 H 4.059295 5.599997 5.931909 5.139396 4.003922 16 17 18 19 16 O 0.000000 17 O 2.663447 0.000000 18 H 4.195803 6.219770 0.000000 19 H 4.662157 4.890348 3.781467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796774 0.9565061 0.8652637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8993247859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.126870853234E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=6.00D-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 -0.000558141 -0.004368429 0.000751167 2 6 -0.009859286 -0.000447069 -0.016380531 3 6 0.000207837 0.000622922 -0.000213562 4 6 0.000374808 0.001016358 -0.000834882 5 6 -0.018010248 0.009590587 -0.019432745 6 6 -0.003557809 0.002036916 0.002452065 7 1 0.000173499 -0.000001063 0.000274364 8 1 0.001088227 0.000343244 0.000803095 9 1 -0.000321581 -0.000215630 -0.000416451 10 6 0.000386396 0.000305158 0.000800800 11 6 0.000351195 -0.000789965 0.000940936 12 1 -0.000628576 0.000262071 -0.000493476 13 1 0.001388033 -0.000113919 0.000529023 14 1 -0.000126598 -0.000030504 -0.000115157 15 16 0.009323534 0.009626352 0.014480870 16 8 0.019143020 -0.015399841 0.014764005 17 8 0.000436038 -0.002294420 0.001742207 18 1 0.000249226 -0.000198594 0.000418000 19 1 -0.000059574 0.000055826 -0.000069727 ------------------------------------------------------------------- Cartesian Forces: Max 0.019432745 RMS 0.006532425 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 = 0.000006735 at pt 27 Maximum DWI gradient std dev = 0.005464661 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.21276 # 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 -0.520982 -0.397546 1.748440 2 6 0 -0.203365 0.822573 1.065237 3 6 0 1.103544 0.920250 0.375954 4 6 0 1.612265 -0.367754 -0.167761 5 6 0 0.639485 -1.503235 -0.028895 6 6 0 -0.088567 -1.582445 1.217193 7 1 0 2.660084 2.197023 -0.340380 8 1 0 -1.196480 -0.366943 2.604067 9 1 0 -0.591684 1.753062 1.486609 10 6 0 1.730937 2.091020 0.198055 11 6 0 2.784260 -0.516025 -0.793734 12 1 0 0.886223 -2.433024 -0.554859 13 1 0 -0.387704 -2.546621 1.610289 14 1 0 3.131488 -1.455191 -1.200688 15 16 0 -1.326688 0.390184 -0.743215 16 8 0 -0.527656 -0.889413 -1.088162 17 8 0 -2.704585 0.479887 -0.343096 18 1 0 3.486169 0.294467 -0.940445 19 1 0 1.364182 3.026857 0.591060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433994 0.000000 3 C 2.501878 1.480765 0.000000 4 C 2.867657 2.496733 1.487743 0.000000 5 C 2.393356 2.704978 2.500507 1.501632 0.000000 6 C 1.368646 2.412546 2.896946 2.507270 1.445362 7 H 4.605882 3.473357 2.136843 2.775933 4.227499 8 H 1.090565 2.183855 3.451300 3.946148 3.405058 9 H 2.167642 1.092774 2.191102 3.477383 3.796841 10 C 3.696999 2.470321 1.340139 2.488670 3.763169 11 C 4.171489 3.764774 2.501172 1.336937 2.481859 12 H 3.380619 3.796159 3.486846 2.223134 1.096370 13 H 2.157631 3.417972 3.970718 3.450913 2.197885 14 H 4.812121 4.630752 3.498725 2.134829 2.754176 15 S 2.734598 2.172398 2.727551 3.089184 2.821546 16 O 2.878938 2.770052 2.842416 2.387159 1.691461 17 O 3.148418 2.890837 3.900360 4.402776 3.900551 18 H 4.875064 4.232531 2.793101 2.132392 3.488017 19 H 4.076753 2.746072 2.133540 3.487225 4.629391 6 7 8 9 10 6 C 0.000000 7 H 4.926002 0.000000 8 H 2.151357 5.487876 0.000000 9 H 3.383979 3.756193 2.471621 0.000000 10 C 4.224167 1.079103 4.516664 2.677528 0.000000 11 C 3.665272 2.753467 5.235797 4.663231 2.981580 12 H 2.194053 4.962854 4.311051 4.886217 4.663411 13 H 1.083348 5.966262 2.528381 4.306295 5.290630 14 H 4.028784 3.781668 5.864448 5.601469 4.061236 15 S 3.044242 4.395599 3.434311 2.714734 3.623245 16 O 2.446988 4.499661 3.788516 3.690016 3.954564 17 O 3.678487 5.632783 3.417203 3.071343 4.749995 18 H 4.577875 2.159216 5.910012 4.964572 2.757649 19 H 4.873211 1.798769 4.703941 2.499994 1.079237 11 12 13 14 15 11 C 0.000000 12 H 2.708227 0.000000 13 H 4.468110 2.514689 0.000000 14 H 1.080838 2.532680 4.634385 0.000000 15 S 4.209948 3.592068 3.878852 4.846650 0.000000 16 O 3.345878 2.160139 3.169788 3.704335 1.547517 17 O 5.596637 4.628585 4.282920 6.208038 1.437618 18 H 1.082173 3.787824 5.439202 1.804114 4.817847 19 H 4.060332 5.599275 5.930564 5.140281 3.996638 16 17 18 19 16 O 0.000000 17 O 2.677522 0.000000 18 H 4.187384 6.222270 0.000000 19 H 4.662189 4.890253 3.783424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839469 0.9596577 0.8664854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1428943565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.557850731548E-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=6.96D-05 Max=5.12D-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=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744658 -0.004450477 0.001047203 2 6 -0.011903844 -0.000786175 -0.019337978 3 6 0.000221698 0.000671578 -0.000413104 4 6 0.000390019 0.001143291 -0.000930541 5 6 -0.020901664 0.011088903 -0.022149121 6 6 -0.003772926 0.002043928 0.002418222 7 1 0.000221821 -0.000012723 0.000369693 8 1 0.001357736 0.000445112 0.000996448 9 1 -0.000437596 -0.000250963 -0.000568582 10 6 0.000388535 0.000364704 0.001079042 11 6 0.000445108 -0.000968253 0.001213405 12 1 -0.000656800 0.000305930 -0.000508451 13 1 0.001722584 -0.000132911 0.000615268 14 1 -0.000164150 -0.000040031 -0.000139910 15 16 0.011261120 0.012270694 0.017448146 16 8 0.021762452 -0.018578294 0.016270891 17 8 0.000585275 -0.002933182 0.002178453 18 1 0.000311580 -0.000253349 0.000511817 19 1 -0.000086289 0.000072220 -0.000100902 ------------------------------------------------------------------- Cartesian Forces: Max 0.022149121 RMS 0.007616839 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 = 0.000009400 at pt 28 Maximum DWI gradient std dev = 0.004710994 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51597 # 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 -0.521574 -0.401410 1.749322 2 6 0 -0.214069 0.821814 1.047964 3 6 0 1.103682 0.920824 0.375493 4 6 0 1.612568 -0.366757 -0.168583 5 6 0 0.621187 -1.493521 -0.048237 6 6 0 -0.091794 -1.580543 1.219256 7 1 0 2.662513 2.196823 -0.336104 8 1 0 -1.182145 -0.362068 2.615340 9 1 0 -0.596698 1.750534 1.480093 10 6 0 1.731248 2.091343 0.199095 11 6 0 2.784651 -0.516923 -0.792584 12 1 0 0.879728 -2.429992 -0.560045 13 1 0 -0.369311 -2.548658 1.617087 14 1 0 3.129677 -1.455709 -1.202202 15 16 0 -1.322847 0.394428 -0.737314 16 8 0 -0.513534 -0.901870 -1.077727 17 8 0 -2.704149 0.477822 -0.341599 18 1 0 3.489644 0.291745 -0.934878 19 1 0 1.363161 3.027626 0.589893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443170 0.000000 3 C 2.505427 1.482730 0.000000 4 C 2.869516 2.495855 1.487565 0.000000 5 C 2.393706 2.694455 2.498282 1.505629 0.000000 6 C 1.362364 2.411558 2.897919 2.510821 1.456864 7 H 4.608494 3.475776 2.136468 2.775318 4.227117 8 H 1.089903 2.189844 3.447859 3.944702 3.409814 9 H 2.170021 1.093463 2.190857 3.475904 3.787207 10 C 3.700301 2.473165 1.339803 2.488279 3.760939 11 C 4.172020 3.764593 2.501435 1.336303 2.487644 12 H 3.378160 3.788974 3.486166 2.224238 1.098074 13 H 2.156698 3.421708 3.968447 3.446325 2.206288 14 H 4.811930 4.629363 3.498812 2.134433 2.761447 15 S 2.731072 2.144590 2.720934 3.085372 2.796149 16 O 2.871016 2.753058 2.837156 2.373436 1.642405 17 O 3.147798 2.872231 3.900006 4.401965 3.876869 18 H 4.875988 4.234398 2.793855 2.131724 3.493044 19 H 4.081028 2.750107 2.133521 3.487022 4.625852 6 7 8 9 10 6 C 0.000000 7 H 4.926849 0.000000 8 H 2.150022 5.480907 0.000000 9 H 3.379207 3.757685 2.468729 0.000000 10 C 4.224566 1.079267 4.510580 2.678888 0.000000 11 C 3.667796 2.754580 5.231959 4.662611 2.982640 12 H 2.198028 4.963455 4.314011 4.880450 4.663030 13 H 1.082836 5.960412 2.537397 4.307381 5.287028 14 H 4.031987 3.782771 5.861867 5.600051 4.062120 15 S 3.040423 4.392345 3.439821 2.698743 3.617165 16 O 2.431994 4.498797 3.791724 3.685730 3.953309 17 O 3.673899 5.635251 3.430072 3.062631 4.750637 18 H 4.579569 2.161480 5.903993 4.965716 2.759783 19 H 4.873214 1.798894 4.697983 2.502891 1.079276 11 12 13 14 15 11 C 0.000000 12 H 2.709730 0.000000 13 H 4.458917 2.512784 0.000000 14 H 1.080809 2.534535 4.624484 0.000000 15 S 4.207750 3.586100 3.887698 4.843976 0.000000 16 O 3.332794 2.131744 3.161446 3.687170 1.565649 17 O 5.596413 4.620311 4.295056 6.205860 1.439284 18 H 1.082223 3.789461 5.428808 1.804060 4.817639 19 H 4.061491 5.598362 5.928873 5.141252 3.988715 16 17 18 19 16 O 0.000000 17 O 2.691510 0.000000 18 H 4.179780 6.224924 0.000000 19 H 4.663033 4.890009 3.785749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881027 0.9628175 0.8676533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3852976083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.103333604233E-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 -0.000839549 -0.003947178 0.001185033 2 6 -0.013270410 -0.001206132 -0.021023256 3 6 0.000089890 0.000672506 -0.000725063 4 6 0.000264293 0.001182011 -0.001011527 5 6 -0.021684850 0.011411849 -0.022551348 6 6 -0.003514235 0.001860028 0.002016923 7 1 0.000269255 -0.000029471 0.000480089 8 1 0.001568090 0.000531652 0.001111159 9 1 -0.000566765 -0.000267879 -0.000739433 10 6 0.000328754 0.000396032 0.001393026 11 6 0.000502263 -0.001142273 0.001496078 12 1 -0.000619546 0.000323035 -0.000475814 13 1 0.001960335 -0.000120599 0.000646285 14 1 -0.000200529 -0.000051712 -0.000155885 15 16 0.012763127 0.014335100 0.019481759 16 8 0.021843223 -0.020146141 0.015912761 17 8 0.000858296 -0.003579593 0.002492966 18 1 0.000365216 -0.000306877 0.000597352 19 1 -0.000116857 0.000085642 -0.000131106 ------------------------------------------------------------------- Cartesian Forces: Max 0.022551348 RMS 0.008046369 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 = 0.000010603 at pt 19 Maximum DWI gradient std dev = 0.004272885 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81915 # 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 -0.522192 -0.404604 1.750226 2 6 0 -0.225556 0.820685 1.029914 3 6 0 1.103640 0.921381 0.374727 4 6 0 1.612710 -0.365773 -0.169464 5 6 0 0.603282 -1.484122 -0.066809 6 6 0 -0.094585 -1.578869 1.220842 7 1 0 2.665420 2.196440 -0.330695 8 1 0 -1.166181 -0.356455 2.627288 9 1 0 -0.603004 1.747936 1.471874 10 6 0 1.731479 2.091672 0.200410 11 6 0 2.785071 -0.517960 -0.791199 12 1 0 0.873958 -2.426960 -0.564624 13 1 0 -0.349248 -2.550478 1.623956 14 1 0 3.127533 -1.456347 -1.203801 15 16 0 -1.318630 0.399199 -0.730966 16 8 0 -0.500284 -0.914686 -1.068176 17 8 0 -2.703502 0.475359 -0.339950 18 1 0 3.493565 0.288516 -0.928551 19 1 0 1.361814 3.028520 0.588461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451956 0.000000 3 C 2.508697 1.485318 0.000000 4 C 2.871327 2.495077 1.487300 0.000000 5 C 2.394508 2.683637 2.496348 1.510028 0.000000 6 C 1.357201 2.410699 2.898776 2.513843 1.467665 7 H 4.610480 3.478749 2.136013 2.774730 4.227124 8 H 1.089163 2.195914 3.443687 3.942605 3.414789 9 H 2.171967 1.094345 2.190790 3.474355 3.777416 10 C 3.703020 2.476584 1.339459 2.487960 3.759060 11 C 4.172490 3.764611 2.501659 1.335720 2.493674 12 H 3.376046 3.781360 3.485186 2.224949 1.100013 13 H 2.156532 3.425336 3.965509 3.440722 2.214298 14 H 4.811749 4.627911 3.498783 2.133986 2.768640 15 S 2.727037 2.114985 2.713415 3.081107 2.771597 16 O 2.864272 2.736598 2.832963 2.360875 1.595259 17 O 3.146631 2.852367 3.899234 4.400710 3.853439 18 H 4.876737 4.236821 2.794780 2.131179 3.498368 19 H 4.084791 2.754843 2.133629 3.486921 4.622627 6 7 8 9 10 6 C 0.000000 7 H 4.927256 0.000000 8 H 2.149582 5.472485 0.000000 9 H 3.374780 3.759389 2.465890 0.000000 10 C 4.224768 1.079488 4.503276 2.680408 0.000000 11 C 3.669639 2.755784 5.227286 4.662064 2.983878 12 H 2.201186 4.963858 4.317112 4.874269 4.662473 13 H 1.082302 5.953328 2.547114 4.308583 5.282562 14 H 4.034346 3.784008 5.858582 5.598534 4.063153 15 S 3.036543 4.388958 3.445595 2.680246 3.610415 16 O 2.417712 4.499407 3.796247 3.681299 3.953260 17 O 3.669111 5.638043 3.443802 3.051926 4.751159 18 H 4.580593 2.164123 5.896881 4.967276 2.762403 19 H 4.873298 1.799054 4.691016 2.506157 1.079315 11 12 13 14 15 11 C 0.000000 12 H 2.710714 0.000000 13 H 4.448377 2.510253 0.000000 14 H 1.080782 2.535595 4.613170 0.000000 15 S 4.205374 3.580822 3.896916 4.840970 0.000000 16 O 3.320792 2.104537 3.153759 3.670538 1.584202 17 O 5.595958 4.612174 4.307567 6.203120 1.441029 18 H 1.082235 3.790593 5.416862 1.803965 4.817522 19 H 4.062837 5.597309 5.926652 5.142373 3.979824 16 17 18 19 16 O 0.000000 17 O 2.704942 0.000000 18 H 4.173490 6.227761 0.000000 19 H 4.664840 4.889517 3.788576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922276 0.9660558 0.8687910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6293830726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.151123595496E-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 -0.000795270 -0.003037661 0.001093488 2 6 -0.013848235 -0.001636635 -0.021394756 3 6 -0.000219787 0.000637652 -0.001124475 4 6 0.000016323 0.001141273 -0.001071608 5 6 -0.020081066 0.010411756 -0.020560502 6 6 -0.002855655 0.001599701 0.001425954 7 1 0.000311682 -0.000048731 0.000601778 8 1 0.001697983 0.000595029 0.001127967 9 1 -0.000692834 -0.000264406 -0.000905425 10 6 0.000209987 0.000388227 0.001733450 11 6 0.000519565 -0.001309797 0.001776289 12 1 -0.000519809 0.000301916 -0.000399822 13 1 0.002071382 -0.000074306 0.000629475 14 1 -0.000229900 -0.000065777 -0.000157928 15 16 0.013722001 0.015717300 0.020418389 16 8 0.019190690 -0.019873900 0.013614240 17 8 0.001249797 -0.004220748 0.002681331 18 1 0.000403259 -0.000354085 0.000667152 19 1 -0.000150112 0.000093193 -0.000154995 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394756 RMS 0.007794195 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= -0.0014176630 Current lowest Hessian eigenvalue = 0.0001625825 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579282 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 2.12228 # 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 -0.522751 -0.407087 1.751008 2 6 0 -0.238172 0.819090 1.010575 3 6 0 1.103230 0.921943 0.373495 4 6 0 1.612594 -0.364782 -0.170461 5 6 0 0.586347 -1.475409 -0.084155 6 6 0 -0.096834 -1.577315 1.221980 7 1 0 2.669033 2.195814 -0.323482 8 1 0 -1.148042 -0.349825 2.639978 9 1 0 -0.611119 1.745244 1.461288 10 6 0 1.731591 2.091997 0.202161 11 6 0 2.785526 -0.519232 -0.789445 12 1 0 0.869084 -2.424116 -0.568531 13 1 0 -0.327083 -2.551906 1.631106 14 1 0 3.124955 -1.457207 -1.205447 15 16 0 -1.313829 0.404733 -0.723962 16 8 0 -0.488592 -0.927794 -1.059983 17 8 0 -2.702501 0.472247 -0.338068 18 1 0 3.498122 0.284560 -0.921062 19 1 0 1.359968 3.029550 0.586717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460390 0.000000 3 C 2.511509 1.488559 0.000000 4 C 2.872896 2.494340 1.486944 0.000000 5 C 2.395670 2.672637 2.494776 1.514636 0.000000 6 C 1.353037 2.409860 2.899374 2.516202 1.477535 7 H 4.611517 3.482372 2.135477 2.774190 4.227616 8 H 1.088364 2.202086 3.438396 3.939531 3.419934 9 H 2.173540 1.095442 2.190916 3.472710 3.767615 10 C 3.704916 2.480683 1.339111 2.487724 3.757651 11 C 4.172670 3.764827 2.501906 1.335202 2.499619 12 H 3.374296 3.773324 3.484014 2.225337 1.102091 13 H 2.157061 3.428787 3.961693 3.433875 2.221558 14 H 4.811355 4.626327 3.498684 2.133500 2.775276 15 S 2.722193 2.082630 2.704458 3.076113 2.748628 16 O 2.859017 2.720575 2.830245 2.350152 1.551649 17 O 3.144643 2.830558 3.897709 4.398722 3.830713 18 H 4.877065 4.239910 2.796005 2.130790 3.503761 19 H 4.087870 2.760405 2.133866 3.486923 4.619872 6 7 8 9 10 6 C 0.000000 7 H 4.926964 0.000000 8 H 2.149998 5.461908 0.000000 9 H 3.370631 3.761358 2.463110 0.000000 10 C 4.224573 1.079757 4.494189 2.682150 0.000000 11 C 3.670609 2.757203 5.221360 4.661636 2.985394 12 H 2.203633 4.964234 4.320418 4.867723 4.661884 13 H 1.081770 5.944575 2.557530 4.309874 5.276917 14 H 4.035685 3.785537 5.854237 5.596911 4.064440 15 S 3.032537 4.385379 3.451512 2.658212 3.602658 16 O 2.404726 4.502217 3.802452 3.676541 3.954916 17 O 3.663872 5.641301 3.458454 3.038434 4.751485 18 H 4.580712 2.167345 5.888149 4.969412 2.765699 19 H 4.873298 1.799230 4.682539 2.509881 1.079348 11 12 13 14 15 11 C 0.000000 12 H 2.711114 0.000000 13 H 4.436120 2.507099 0.000000 14 H 1.080772 2.535652 4.600104 0.000000 15 S 4.202703 3.576543 3.906626 4.837505 0.000000 16 O 3.310583 2.079372 3.147346 3.655018 1.602984 17 O 5.595107 4.604156 4.320389 6.199547 1.442873 18 H 1.082220 3.791181 5.402898 1.803852 4.817486 19 H 4.064467 5.596252 5.923643 5.143736 3.969476 16 17 18 19 16 O 0.000000 17 O 2.717108 0.000000 18 H 4.169292 6.230798 0.000000 19 H 4.667909 4.888628 3.792106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963694 0.9694443 0.8699149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8745878428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.195151871972E-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=3.91D-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 -0.000591761 -0.001921638 0.000752688 2 6 -0.013538152 -0.001968700 -0.020444114 3 6 -0.000703979 0.000579053 -0.001579380 4 6 -0.000307107 0.001026275 -0.001101457 5 6 -0.016244377 0.008173365 -0.016524246 6 6 -0.001891462 0.001345878 0.000859249 7 1 0.000342660 -0.000067471 0.000727343 8 1 0.001725322 0.000628085 0.001033667 9 1 -0.000791219 -0.000239070 -0.001030909 10 6 0.000036027 0.000331680 0.002088491 11 6 0.000501263 -0.001458285 0.002038399 12 1 -0.000367604 0.000236997 -0.000288388 13 1 0.002031694 0.000004366 0.000580430 14 1 -0.000244381 -0.000082153 -0.000138492 15 16 0.013988680 0.016384770 0.020076117 16 8 0.014102192 -0.017840429 0.009649132 17 8 0.001719302 -0.004836362 0.002759147 18 1 0.000417091 -0.000388205 0.000708564 19 1 -0.000184189 0.000091842 -0.000166243 ------------------------------------------------------------------- Cartesian Forces: Max 0.020444114 RMS 0.006958842 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005450802 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42524 # 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 -0.523104 -0.408742 1.751435 2 6 0 -0.252219 0.816959 0.989488 3 6 0 1.102151 0.922534 0.371531 4 6 0 1.612084 -0.363787 -0.171655 5 6 0 0.571376 -1.468035 -0.099511 6 6 0 -0.098291 -1.575751 1.222768 7 1 0 2.673656 2.194866 -0.313430 8 1 0 -1.127229 -0.341812 2.653250 9 1 0 -0.621613 1.742485 1.447640 10 6 0 1.731504 2.092288 0.204618 11 6 0 2.786031 -0.520876 -0.787106 12 1 0 0.865491 -2.421826 -0.571545 13 1 0 -0.302528 -2.552626 1.638913 14 1 0 3.121874 -1.458456 -1.206946 15 16 0 -1.308214 0.411387 -0.716128 16 8 0 -0.479617 -0.941030 -1.053955 17 8 0 -2.700935 0.468090 -0.335815 18 1 0 3.503500 0.279605 -0.911964 19 1 0 1.357341 3.030704 0.584657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468430 0.000000 3 C 2.513540 1.492426 0.000000 4 C 2.873904 2.493600 1.486508 0.000000 5 C 2.397079 2.661846 2.493677 1.519092 0.000000 6 C 1.349764 2.408978 2.899499 2.517668 1.486095 7 H 4.611043 3.486684 2.134860 2.773760 4.228734 8 H 1.087528 2.208280 3.431465 3.935023 3.425103 9 H 2.174804 1.096792 2.191277 3.471009 3.758236 10 C 3.705543 2.485486 1.338756 2.487599 3.756899 11 C 4.172186 3.765243 2.502264 1.334769 2.504914 12 H 3.372972 3.765080 3.482836 2.225497 1.104100 13 H 2.158136 3.431965 3.956781 3.425625 2.227591 14 H 4.810383 4.624537 3.498569 2.132977 2.780566 15 S 2.716225 2.046641 2.693351 3.070096 2.728608 16 O 2.855772 2.705161 2.829642 2.342409 1.514359 17 O 3.141400 2.806126 3.894910 4.395578 3.809519 18 H 4.876582 4.243783 2.797712 2.130601 3.508799 19 H 4.089894 2.766810 2.134227 3.487044 4.617844 6 7 8 9 10 6 C 0.000000 7 H 4.925560 0.000000 8 H 2.151185 5.448179 0.000000 9 H 3.366767 3.763617 2.460374 0.000000 10 C 4.223658 1.080068 4.482521 2.684143 0.000000 11 C 3.670377 2.759031 5.213609 4.661430 2.987335 12 H 2.205511 4.964869 4.323967 4.861077 4.661505 13 H 1.081283 5.933632 2.568405 4.311192 5.269697 14 H 4.035682 3.787616 5.848323 5.595225 4.066132 15 S 3.028523 4.381581 3.457279 2.631566 3.593479 16 O 2.394107 4.508365 3.810752 3.671430 3.959051 17 O 3.657899 5.645218 3.473759 3.021320 4.751484 18 H 4.579554 2.171431 5.877121 4.972354 2.769936 19 H 4.872933 1.799408 4.671834 2.514062 1.079376 11 12 13 14 15 11 C 0.000000 12 H 2.710821 0.000000 13 H 4.421852 2.503498 0.000000 14 H 1.080793 2.534379 4.585046 0.000000 15 S 4.199643 3.573933 3.917014 4.833518 0.000000 16 O 3.303362 2.057861 3.143269 3.641686 1.621645 17 O 5.593614 4.596366 4.333201 6.194800 1.444827 18 H 1.082183 3.791134 5.386497 1.803748 4.817500 19 H 4.066523 5.595427 5.919476 5.145481 3.957025 16 17 18 19 16 O 0.000000 17 O 2.726829 0.000000 18 H 4.168373 6.233978 0.000000 19 H 4.672702 4.887112 3.796633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005025 0.9730443 0.8710331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1148380451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.232485266325E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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=3.01D-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 -0.000239711 -0.000786109 0.000204209 2 6 -0.012225581 -0.002057528 -0.018125946 3 6 -0.001298416 0.000505374 -0.002043266 4 6 -0.000651332 0.000830641 -0.001103631 5 6 -0.011052745 0.005172661 -0.011389603 6 6 -0.000722072 0.001140042 0.000495815 7 1 0.000351729 -0.000081623 0.000842018 8 1 0.001624098 0.000622107 0.000824471 9 1 -0.000826523 -0.000190182 -0.001065887 10 6 -0.000182524 0.000224036 0.002435599 11 6 0.000457107 -0.001563251 0.002261221 12 1 -0.000193562 0.000139824 -0.000161357 13 1 0.001827282 0.000105896 0.000517260 14 1 -0.000233911 -0.000100220 -0.000088141 15 16 0.013370203 0.016266791 0.018200931 16 8 0.007628415 -0.014517785 0.004899879 17 8 0.002185654 -0.005388986 0.002747280 18 1 0.000396907 -0.000400296 0.000705475 19 1 -0.000215017 0.000078607 -0.000156328 ------------------------------------------------------------------- Cartesian Forces: Max 0.018200931 RMS 0.005782532 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 = 0.000007793 at pt 33 Maximum DWI gradient std dev = 0.006715013 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72781 # 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 -0.522988 -0.409331 1.751146 2 6 0 -0.267478 0.814409 0.966923 3 6 0 1.099995 0.923165 0.368457 4 6 0 1.610976 -0.362859 -0.173164 5 6 0 0.559606 -1.462861 -0.111931 6 6 0 -0.098444 -1.574036 1.223408 7 1 0 2.679549 2.193546 -0.299238 8 1 0 -1.103996 -0.332186 2.666234 9 1 0 -0.634609 1.739870 1.430873 10 6 0 1.731078 2.092485 0.208171 11 6 0 2.786598 -0.523053 -0.783890 12 1 0 0.863586 -2.420587 -0.573407 13 1 0 -0.276089 -2.552113 1.647836 14 1 0 3.118427 -1.460349 -1.207715 15 16 0 -1.301689 0.419504 -0.707632 16 8 0 -0.474904 -0.954021 -1.051003 17 8 0 -2.698540 0.462324 -0.333017 18 1 0 3.509697 0.273448 -0.900974 19 1 0 1.353569 3.031883 0.582502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475748 0.000000 3 C 2.514249 1.496653 0.000000 4 C 2.873835 2.492859 1.486040 0.000000 5 C 2.398539 2.652160 2.493174 1.522869 0.000000 6 C 1.347324 2.408117 2.898829 2.517832 1.492823 7 H 4.608176 3.491439 2.134168 2.773617 4.230668 8 H 1.086696 2.214070 3.422465 3.928638 3.429898 9 H 2.175799 1.098414 2.191937 3.469446 3.750184 10 C 3.704142 2.490663 1.338382 2.487681 3.757033 11 C 4.170456 3.765837 2.502815 1.334443 2.508837 12 H 3.372134 3.757276 3.481907 2.225540 1.105714 13 H 2.159432 3.434704 3.950694 3.416121 2.231958 14 H 4.808264 4.622546 3.498504 2.132414 2.783579 15 S 2.709046 2.007406 2.679502 3.062901 2.713407 16 O 2.855002 2.691170 2.831784 2.339010 1.486939 17 O 3.136326 2.779186 3.890155 4.390718 3.790875 18 H 4.874677 4.248379 2.800045 2.130666 3.512890 19 H 4.090128 2.773583 2.134668 3.487344 4.616854 6 7 8 9 10 6 C 0.000000 7 H 4.922436 0.000000 8 H 2.152922 5.430337 0.000000 9 H 3.363404 3.765999 2.457613 0.000000 10 C 4.221520 1.080405 4.467521 2.686226 0.000000 11 C 3.668417 2.761567 5.203510 4.661615 2.989874 12 H 2.206965 4.966197 4.327595 4.855011 4.661676 13 H 1.080894 5.920150 2.578884 4.312393 5.260575 14 H 4.033800 3.790633 5.840299 5.593642 4.068428 15 S 3.025048 4.377701 3.462239 2.600301 3.582630 16 O 2.387276 4.519170 3.821033 3.666369 3.966494 17 O 3.650989 5.649966 3.488456 3.000541 4.750981 18 H 4.576558 2.176697 5.863270 4.976262 2.775353 19 H 4.871714 1.799583 4.658168 2.518309 1.079401 11 12 13 14 15 11 C 0.000000 12 H 2.709782 0.000000 13 H 4.405727 2.500016 0.000000 14 H 1.080862 2.531543 4.568245 0.000000 15 S 4.196227 3.573870 3.928180 4.829219 0.000000 16 O 3.300679 2.042173 3.142795 3.632211 1.639526 17 O 5.591153 4.588867 4.344984 6.188608 1.446846 18 H 1.082125 3.790387 5.367719 1.803673 4.817484 19 H 4.069173 5.595145 5.913691 5.147792 3.942000 16 17 18 19 16 O 0.000000 17 O 2.732415 0.000000 18 H 4.172078 6.237023 0.000000 19 H 4.679646 4.884711 3.802441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044497 0.9768575 0.8721491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3377551979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.262089123733E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000205448 0.000173582 -0.000406994 2 6 -0.009884281 -0.001748140 -0.014487208 3 6 -0.001819987 0.000421190 -0.002420862 4 6 -0.000965804 0.000554333 -0.001113180 5 6 -0.006247402 0.002371011 -0.006760271 6 6 0.000484693 0.001005615 0.000396733 7 1 0.000323955 -0.000084455 0.000916217 8 1 0.001378697 0.000567413 0.000532910 9 1 -0.000757063 -0.000119307 -0.000956408 10 6 -0.000405308 0.000087118 0.002721948 11 6 0.000395053 -0.001596343 0.002417122 12 1 -0.000058946 0.000044905 -0.000060096 13 1 0.001484060 0.000202765 0.000452052 14 1 -0.000189691 -0.000118577 -0.000001727 15 16 0.011715550 0.015216062 0.014611365 16 8 0.001714716 -0.010836452 0.000970908 17 8 0.002522248 -0.005811752 0.002653298 18 1 0.000337350 -0.000381142 0.000648457 19 1 -0.000233288 0.000052174 -0.000114264 ------------------------------------------------------------------- Cartesian Forces: Max 0.015216062 RMS 0.004568327 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 = 0.000005156 at pt 33 Maximum DWI gradient std dev = 0.007475077 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30212 NET REACTION COORDINATE UP TO THIS POINT = 3.02992 # 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 -0.522034 -0.408616 1.749811 2 6 0 -0.282643 0.812021 0.944633 3 6 0 1.096495 0.923817 0.363939 4 6 0 1.608993 -0.362163 -0.175222 5 6 0 0.551282 -1.460258 -0.121320 6 6 0 -0.096623 -1.571995 1.224175 7 1 0 2.686606 2.192026 -0.280020 8 1 0 -1.080084 -0.321272 2.677272 9 1 0 -0.648832 1.737904 1.412752 10 6 0 1.730171 2.092530 0.213251 11 6 0 2.787224 -0.525915 -0.779459 12 1 0 0.862998 -2.420662 -0.574382 13 1 0 -0.249263 -2.549821 1.658111 14 1 0 3.115188 -1.463218 -1.206565 15 16 0 -1.294536 0.429135 -0.699380 16 8 0 -0.475361 -0.966397 -1.051135 17 8 0 -2.695115 0.454292 -0.329526 18 1 0 3.516323 0.266179 -0.888200 19 1 0 1.348427 3.032825 0.581064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481746 0.000000 3 C 2.513097 1.500576 0.000000 4 C 2.872139 2.492202 1.485628 0.000000 5 C 2.399810 2.644795 2.493301 1.525605 0.000000 6 C 1.345630 2.407546 2.897001 2.516174 1.497539 7 H 4.602056 3.495802 2.133422 2.774186 4.233671 8 H 1.085924 2.218625 3.411635 3.920399 3.433767 9 H 2.176519 1.100223 2.192923 3.468388 3.744582 10 C 3.699889 2.495205 1.337962 2.488194 3.758194 11 C 4.166792 3.766517 2.503527 1.334221 2.511092 12 H 3.371723 3.751018 3.481452 2.225591 1.106710 13 H 2.160456 3.436880 3.943616 3.405888 2.234814 14 H 4.804345 4.620565 3.498505 2.131810 2.784130 15 S 2.701319 1.968072 2.663154 3.054729 2.703887 16 O 2.856325 2.680112 2.836560 2.340267 1.470528 17 O 3.128983 2.751631 3.882996 4.383577 3.774645 18 H 4.870603 4.253160 2.802839 2.130976 3.515702 19 H 4.087555 2.779307 2.135071 3.487951 4.616988 6 7 8 9 10 6 C 0.000000 7 H 4.916993 0.000000 8 H 2.154761 5.408345 0.000000 9 H 3.360942 3.767871 2.454627 0.000000 10 C 4.217569 1.080733 4.449199 2.687791 0.000000 11 C 3.664070 2.765278 5.191044 4.662311 2.993173 12 H 2.208148 4.968811 4.330850 4.850568 4.662752 13 H 1.080622 5.904303 2.587543 4.313287 5.249496 14 H 4.029399 3.795125 5.829969 5.592482 4.071547 15 S 3.023175 4.374144 3.465672 2.567277 3.570522 16 O 2.384791 4.535227 3.831826 3.662523 3.977446 17 O 3.643074 5.655537 3.500094 2.978333 4.749904 18 H 4.571038 2.183391 5.846763 4.980850 2.781922 19 H 4.868894 1.799760 4.641306 2.521422 1.079431 11 12 13 14 15 11 C 0.000000 12 H 2.708278 0.000000 13 H 4.388417 2.497566 0.000000 14 H 1.080980 2.527590 4.550451 0.000000 15 S 4.192767 3.576579 3.940119 4.825339 0.000000 16 O 3.303376 2.033073 3.146167 3.628089 1.655985 17 O 5.587422 4.580992 4.354031 6.181073 1.448809 18 H 1.082045 3.789159 5.347261 1.803630 4.817320 19 H 4.072566 5.595643 5.905809 5.150871 3.924792 16 17 18 19 16 O 0.000000 17 O 2.732468 0.000000 18 H 4.180829 6.239348 0.000000 19 H 4.688715 4.881418 3.809572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078878 0.9807976 0.8732859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5340556381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000443 -0.000006 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) = -0.284573415353E-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 0.000640255 0.000789843 -0.000826110 2 6 -0.006838709 -0.001019878 -0.010009691 3 6 -0.001979545 0.000335132 -0.002550860 4 6 -0.001206085 0.000256635 -0.001190069 5 6 -0.003320853 0.000640126 -0.003885278 6 6 0.001449030 0.000954213 0.000429135 7 1 0.000250005 -0.000066986 0.000906492 8 1 0.001025323 0.000461882 0.000251818 9 1 -0.000570515 -0.000039917 -0.000699230 10 6 -0.000536712 -0.000020063 0.002859376 11 6 0.000316993 -0.001552467 0.002478772 12 1 -0.000018027 -0.000013103 -0.000026235 13 1 0.001096332 0.000257201 0.000377970 14 1 -0.000115687 -0.000135094 0.000107746 15 16 0.009135024 0.013154374 0.009669009 16 8 -0.001959082 -0.007669747 -0.000859269 17 8 0.002606677 -0.006018323 0.002444943 18 1 0.000249910 -0.000330643 0.000553401 19 1 -0.000224335 0.000016814 -0.000031921 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154374 RMS 0.003447419 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 = 0.007828355 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33195 # 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 -0.519816 -0.406506 1.747486 2 6 0 -0.295746 0.810810 0.925210 3 6 0 1.091928 0.924469 0.357928 4 6 0 1.605786 -0.361835 -0.178331 5 6 0 0.544840 -1.459557 -0.129063 6 6 0 -0.092327 -1.569340 1.225209 7 1 0 2.694224 2.190968 -0.256025 8 1 0 -1.057738 -0.310026 2.685128 9 1 0 -0.661608 1.737267 1.396592 10 6 0 1.728847 2.092479 0.220289 11 6 0 2.787911 -0.529678 -0.773389 12 1 0 0.862043 -2.421741 -0.575714 13 1 0 -0.223055 -2.545515 1.669452 14 1 0 3.113089 -1.467511 -1.201812 15 16 0 -1.287368 0.440016 -0.692867 16 8 0 -0.480685 -0.978111 -1.052950 17 8 0 -2.690591 0.443153 -0.325279 18 1 0 3.522859 0.258000 -0.873599 19 1 0 1.342177 3.033125 0.582148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486002 0.000000 3 C 2.509998 1.503452 0.000000 4 C 2.868615 2.491730 1.485329 0.000000 5 C 2.400802 2.640576 2.494003 1.527425 0.000000 6 C 1.344509 2.407591 2.893739 2.512286 1.500696 7 H 4.592492 3.498582 2.132677 2.776245 4.238196 8 H 1.085284 2.221309 3.400133 3.911067 3.436474 9 H 2.176923 1.101989 2.194164 3.468096 3.742035 10 C 3.692390 2.497712 1.337482 2.489518 3.760437 11 C 4.160654 3.767106 2.504152 1.334049 2.512210 12 H 3.371642 3.747350 3.481617 2.225821 1.107209 13 H 2.160906 3.438618 3.935742 3.395205 2.236878 14 H 4.798134 4.618996 3.498492 2.131196 2.783299 15 S 2.694635 1.933643 2.645735 3.045989 2.698748 16 O 2.858445 2.673492 2.843150 2.344806 1.461868 17 O 3.119382 2.726569 3.873744 4.373609 3.758567 18 H 4.863628 4.257118 2.805399 2.131376 3.517519 19 H 4.081187 2.781936 2.135258 3.489064 4.617982 6 7 8 9 10 6 C 0.000000 7 H 4.909057 0.000000 8 H 2.156213 5.383547 0.000000 9 H 3.359629 3.768103 2.451255 0.000000 10 C 4.211349 1.080985 4.428603 2.687776 0.000000 11 C 3.656647 2.770984 5.176737 4.663372 2.997452 12 H 2.209239 4.973547 4.333359 4.848593 4.665100 13 H 1.080444 5.886616 2.593397 4.313815 5.236505 14 H 4.021877 3.801898 5.817549 5.592016 4.075786 15 S 3.024012 4.371469 3.467873 2.537770 3.558376 16 O 2.385452 4.556117 3.840906 3.661457 3.991453 17 O 3.633885 5.661792 3.506571 2.959112 4.748616 18 H 4.562208 2.191893 5.828299 4.985154 2.789334 19 H 4.863539 1.799943 4.621555 2.521452 1.079476 11 12 13 14 15 11 C 0.000000 12 H 2.707018 0.000000 13 H 4.370010 2.496704 0.000000 14 H 1.081119 2.523838 4.531678 0.000000 15 S 4.189832 3.580970 3.953063 4.823039 0.000000 16 O 3.311038 2.028482 3.151920 3.629998 1.670773 17 O 5.582221 4.570727 4.358879 6.172653 1.450574 18 H 1.081955 3.788099 5.325287 1.803615 4.817061 19 H 4.076909 5.597029 5.895201 5.155033 3.906965 16 17 18 19 16 O 0.000000 17 O 2.726386 0.000000 18 H 4.193865 6.240344 0.000000 19 H 4.699615 4.877970 3.817838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104913 0.9847268 0.8744856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7057963685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000438 -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) = -0.300977242909E-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=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 0.000964978 0.001028826 -0.000854235 2 6 -0.003806843 -0.000143276 -0.005689932 3 6 -0.001608404 0.000279784 -0.002290829 4 6 -0.001312278 0.000049368 -0.001336937 5 6 -0.002100647 -0.000002766 -0.002517376 6 6 0.001912271 0.000948781 0.000392462 7 1 0.000144594 -0.000026555 0.000780047 8 1 0.000663337 0.000323095 0.000071984 9 1 -0.000324969 0.000023667 -0.000389402 10 6 -0.000456307 -0.000043547 0.002768110 11 6 0.000236851 -0.001456316 0.002418911 12 1 -0.000054102 -0.000028826 -0.000051150 13 1 0.000760871 0.000259663 0.000278180 14 1 -0.000035752 -0.000145769 0.000205801 15 16 0.006094425 0.010264179 0.004559912 16 8 -0.003460147 -0.005126979 -0.000939838 17 8 0.002395836 -0.005920572 0.002054998 18 1 0.000162088 -0.000265971 0.000454460 19 1 -0.000175803 -0.000016787 0.000084833 ------------------------------------------------------------------- Cartesian Forces: Max 0.010264179 RMS 0.002450974 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 = 0.009035279 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63370 # 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 -0.515916 -0.403077 1.744858 2 6 0 -0.304881 0.811685 0.910923 3 6 0 1.087401 0.925215 0.351033 4 6 0 1.601148 -0.361784 -0.183141 5 6 0 0.538459 -1.459552 -0.136597 6 6 0 -0.085675 -1.565760 1.226294 7 1 0 2.701367 2.191542 -0.229821 8 1 0 -1.038375 -0.299816 2.689976 9 1 0 -0.670116 1.738482 1.385331 10 6 0 1.727748 2.092570 0.229494 11 6 0 2.788742 -0.534628 -0.765319 12 1 0 0.858632 -2.423023 -0.578980 13 1 0 -0.197985 -2.539446 1.680608 14 1 0 3.112975 -1.473718 -1.192014 15 16 0 -1.281110 0.451346 -0.689568 16 8 0 -0.490263 -0.988665 -1.054761 17 8 0 -2.685233 0.428142 -0.320547 18 1 0 3.529112 0.248937 -0.856727 19 1 0 1.336274 3.032359 0.588644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488500 0.000000 3 C 2.505540 1.504930 0.000000 4 C 2.863711 2.491376 1.485141 0.000000 5 C 2.401607 2.639515 2.495242 1.528584 0.000000 6 C 1.343818 2.408269 2.889142 2.506279 1.502762 7 H 4.580646 3.498976 2.132103 2.780672 4.244685 8 H 1.084839 2.222269 3.389731 3.902015 3.438154 9 H 2.176997 1.103364 2.195459 3.468409 3.742238 10 C 3.682202 2.497317 1.336987 2.492017 3.763775 11 C 4.151994 3.767340 2.504385 1.333861 2.512877 12 H 3.371911 3.746587 3.482521 2.226370 1.107470 13 H 2.160851 3.440047 3.927322 3.384176 2.238471 14 H 4.789607 4.618134 3.498403 2.130691 2.782489 15 S 2.691095 1.909041 2.630066 3.037279 2.695949 16 O 2.860321 2.671992 2.851003 2.350894 1.457062 17 O 3.108498 2.707342 3.864048 4.360725 3.740243 18 H 4.853412 4.259199 2.806776 2.131606 3.518739 19 H 4.070584 2.780044 2.135053 3.490847 4.619496 6 7 8 9 10 6 C 0.000000 7 H 4.899510 0.000000 8 H 2.156993 5.358895 0.000000 9 H 3.359298 3.765751 2.447932 0.000000 10 C 4.203034 1.081065 4.407824 2.685347 0.000000 11 C 3.645823 2.779640 5.161494 4.664336 3.002921 12 H 2.210346 4.981144 4.335056 4.849094 4.669001 13 H 1.080314 5.868410 2.596347 4.314020 5.222045 14 H 4.010991 3.811741 5.803585 5.592202 4.081415 15 S 3.027922 4.370329 3.470516 2.516990 3.548453 16 O 2.387455 4.580475 3.846816 3.663841 4.007854 17 O 3.622992 5.668622 3.507893 2.947492 4.748396 18 H 4.549591 2.202700 5.808801 4.987894 2.797101 19 H 4.855022 1.800093 4.599777 2.516829 1.079557 11 12 13 14 15 11 C 0.000000 12 H 2.706673 0.000000 13 H 4.349988 2.497145 0.000000 14 H 1.081242 2.521716 4.511119 0.000000 15 S 4.188267 3.585070 3.966829 4.823516 0.000000 16 O 3.322920 2.025653 3.157941 3.638330 1.682984 17 O 5.575765 4.555756 4.358624 6.164069 1.451990 18 H 1.081886 3.787872 5.301358 1.803642 4.817380 19 H 4.082435 5.599346 5.881441 5.160633 3.891806 16 17 18 19 16 O 0.000000 17 O 2.713725 0.000000 18 H 4.210256 6.240007 0.000000 19 H 4.712287 4.876586 3.826888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120528 0.9882892 0.8756784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8502998704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000433 0.000005 0.000633 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) = -0.312585322329E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=9.59D-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=1.03D-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=7.85D-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 0.001127451 0.000995208 -0.000563565 2 6 -0.001600830 0.000450025 -0.002667132 3 6 -0.000893599 0.000297791 -0.001698079 4 6 -0.001191775 0.000005226 -0.001423803 5 6 -0.001618522 -0.000009571 -0.001820703 6 6 0.001810941 0.000917018 0.000232619 7 1 0.000061100 0.000017484 0.000558468 8 1 0.000397744 0.000196538 0.000012839 9 1 -0.000126328 0.000052069 -0.000166114 10 6 -0.000132022 -0.000005534 0.002445848 11 6 0.000181755 -0.001326223 0.002213298 12 1 -0.000099976 -0.000015957 -0.000084259 13 1 0.000503904 0.000222080 0.000165198 14 1 0.000014892 -0.000143255 0.000253055 15 16 0.003303039 0.007083023 0.000939142 16 8 -0.003667834 -0.003045695 -0.000447796 17 8 0.001921057 -0.005441324 0.001479614 18 1 0.000100810 -0.000212590 0.000372624 19 1 -0.000091807 -0.000036314 0.000198745 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083023 RMS 0.001696693 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 = 0.009985271 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93490 # 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 -0.510231 -0.398599 1.742861 2 6 0 -0.309569 0.814535 0.901781 3 6 0 1.084382 0.926359 0.344482 4 6 0 1.595629 -0.361563 -0.189637 5 6 0 0.531483 -1.458963 -0.144349 6 6 0 -0.077919 -1.561237 1.226914 7 1 0 2.707584 2.194128 -0.205873 8 1 0 -1.021417 -0.291248 2.693382 9 1 0 -0.673756 1.741382 1.378723 10 6 0 1.728240 2.092997 0.240369 11 6 0 2.789908 -0.540829 -0.755499 12 1 0 0.852139 -2.423420 -0.584698 13 1 0 -0.175506 -2.532439 1.689588 14 1 0 3.114583 -1.481891 -1.177704 15 16 0 -1.276795 0.461657 -0.689509 16 8 0 -0.502862 -0.996829 -1.055803 17 8 0 -2.680011 0.409643 -0.316140 18 1 0 3.535569 0.238708 -0.837554 19 1 0 1.333591 3.030511 0.602385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.500754 1.505386 0.000000 4 C 2.858421 2.490819 1.485060 0.000000 5 C 2.402312 2.640180 2.496882 1.529295 0.000000 6 C 1.343436 2.409080 2.884054 2.499320 1.504060 7 H 4.568821 3.497626 2.131880 2.787161 4.252561 8 H 1.084586 2.222458 3.381463 3.894314 3.439154 9 H 2.176891 1.104152 2.196581 3.468752 3.743603 10 C 3.671007 2.494915 1.336577 2.495468 3.767846 11 C 4.141612 3.767008 2.504280 1.333656 2.513356 12 H 3.372460 3.747471 3.484011 2.227129 1.107657 13 H 2.160591 3.441053 3.919172 3.373590 2.239533 14 H 4.779383 4.617646 3.498348 2.130407 2.782221 15 S 2.691484 1.895324 2.619206 3.029585 2.693669 16 O 2.861897 2.674049 2.859859 2.357429 1.454024 17 O 3.098497 2.695601 3.856692 4.346477 3.719529 18 H 4.840785 4.259336 2.806847 2.131546 3.519538 19 H 4.056989 2.774916 2.134495 3.493155 4.621295 6 7 8 9 10 6 C 0.000000 7 H 4.890263 0.000000 8 H 2.157218 5.337436 0.000000 9 H 3.359369 3.761567 2.445564 0.000000 10 C 4.193914 1.080959 4.388909 2.681244 0.000000 11 C 3.632579 2.790852 5.146191 4.664800 3.009308 12 H 2.211404 4.990784 4.336149 4.850665 4.674004 13 H 1.080196 5.851958 2.597327 4.313981 5.207605 14 H 3.997569 3.824032 5.788734 5.592524 4.088118 15 S 3.033493 4.371571 3.475060 2.505780 3.543470 16 O 2.389546 4.605600 3.850082 3.667959 4.025532 17 O 3.610577 5.676506 3.507051 2.944681 4.751427 18 H 4.534217 2.215456 5.789170 4.988820 2.804771 19 H 4.844228 1.800187 4.577381 2.508784 1.079692 11 12 13 14 15 11 C 0.000000 12 H 2.707078 0.000000 13 H 4.328815 2.498062 0.000000 14 H 1.081328 2.521266 4.488842 0.000000 15 S 4.188963 3.587062 3.979642 4.826999 0.000000 16 O 3.337732 2.023148 3.162661 3.651856 1.691250 17 O 5.569241 4.535907 4.353313 6.156096 1.452971 18 H 1.081859 3.788358 5.276151 1.803716 4.819800 19 H 4.088909 5.602349 5.865645 5.167439 3.883570 16 17 18 19 16 O 0.000000 17 O 2.695411 0.000000 18 H 4.228842 6.239753 0.000000 19 H 4.726692 4.880741 3.836182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129616 0.9909176 0.8765929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9579812117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000444 0.000010 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) = -0.320900277260E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=5.14D-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=9.31D-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 0.001122012 0.000870574 -0.000258460 2 6 -0.000497855 0.000614586 -0.001254231 3 6 -0.000273559 0.000363639 -0.001093155 4 6 -0.000854100 0.000073776 -0.001300071 5 6 -0.001278956 0.000187502 -0.001360608 6 6 0.001361230 0.000824171 0.000030879 7 1 0.000045554 0.000032479 0.000345162 8 1 0.000262159 0.000123210 0.000014070 9 1 -0.000029512 0.000054161 -0.000074954 10 6 0.000286453 0.000010125 0.002006074 11 6 0.000151459 -0.001159917 0.001889314 12 1 -0.000110260 0.000006324 -0.000091228 13 1 0.000315822 0.000164103 0.000075543 14 1 0.000020911 -0.000125255 0.000239617 15 16 0.001264792 0.004354504 -0.000451643 16 8 -0.003141268 -0.001539909 -0.000153212 17 8 0.001286459 -0.004628489 0.000884351 18 1 0.000070090 -0.000181835 0.000305123 19 1 -0.000001432 -0.000043747 0.000247428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628489 RMS 0.001190115 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 = 0.010281448 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30163 NET REACTION COORDINATE UP TO THIS POINT = 4.23653 # 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 -0.503032 -0.393182 1.741639 2 6 0 -0.311213 0.818622 0.895295 3 6 0 1.083360 0.928236 0.338804 4 6 0 1.590279 -0.360743 -0.196905 5 6 0 0.524239 -1.457055 -0.152301 6 6 0 -0.070581 -1.555920 1.226585 7 1 0 2.714509 2.197031 -0.185344 8 1 0 -1.004542 -0.283182 2.696835 9 1 0 -0.674359 1.745515 1.373784 10 6 0 1.731677 2.093518 0.252245 11 6 0 2.791597 -0.548122 -0.744495 12 1 0 0.843872 -2.422307 -0.592077 13 1 0 -0.156806 -2.525143 1.695376 14 1 0 3.116558 -1.491715 -1.160934 15 16 0 -1.275036 0.469975 -0.690941 16 8 0 -0.516385 -1.002046 -1.056591 17 8 0 -2.676203 0.388784 -0.312643 18 1 0 3.543117 0.226760 -0.816560 19 1 0 1.336423 3.028071 0.621663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.496143 1.505500 0.000000 4 C 2.853236 2.489874 1.485065 0.000000 5 C 2.402940 2.640860 2.498682 1.529813 0.000000 6 C 1.343226 2.409586 2.879369 2.492634 1.504962 7 H 4.557963 3.496110 2.131952 2.793964 4.260365 8 H 1.084441 2.222662 3.374490 3.887524 3.439873 9 H 2.176854 1.104517 2.197431 3.468713 3.744599 10 C 3.660040 2.492443 1.336297 2.499025 3.772019 11 C 4.130308 3.766209 2.504245 1.333466 2.513517 12 H 3.373090 3.748349 3.485690 2.227853 1.107827 13 H 2.160387 3.441619 3.912049 3.364173 2.240211 14 H 4.767928 4.616855 3.498467 2.130253 2.781845 15 S 2.694156 1.888558 2.613888 3.023937 2.690904 16 O 2.863737 2.677085 2.869198 2.363971 1.451782 17 O 3.090991 2.690177 3.853531 4.333365 3.698062 18 H 4.827010 4.258710 2.806660 2.131363 3.519957 19 H 4.042636 2.769701 2.133859 3.495505 4.623312 6 7 8 9 10 6 C 0.000000 7 H 4.882101 0.000000 8 H 2.157262 5.318811 0.000000 9 H 3.359418 3.757549 2.444401 0.000000 10 C 4.185196 1.080813 4.371684 2.677306 0.000000 11 C 3.618408 2.802580 5.130655 4.664839 3.015822 12 H 2.212325 5.000300 4.336985 4.851843 4.679076 13 H 1.080090 5.837849 2.597685 4.313908 5.194326 14 H 3.982741 3.836700 5.772903 5.592451 4.094981 15 S 3.038398 4.376622 3.481011 2.500181 3.544830 16 O 2.391320 4.629453 3.852697 3.671617 4.043433 17 O 3.597272 5.687331 3.507556 2.948242 4.759687 18 H 4.517875 2.228675 5.769332 4.989121 2.812196 19 H 4.833069 1.800280 4.555311 2.500776 1.079854 11 12 13 14 15 11 C 0.000000 12 H 2.707293 0.000000 13 H 4.307513 2.498874 0.000000 14 H 1.081383 2.520854 4.465579 0.000000 15 S 4.192481 3.586759 3.989446 4.832724 0.000000 16 O 3.353535 2.020697 3.165825 3.667280 1.695906 17 O 5.564272 4.513452 4.344016 6.149143 1.453606 18 H 1.081858 3.788650 5.250926 1.803802 4.825923 19 H 4.095494 5.605568 5.849853 5.174456 3.884135 16 17 18 19 16 O 0.000000 17 O 2.674450 0.000000 18 H 4.248192 6.241805 0.000000 19 H 4.742496 4.892844 3.845169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142277 0.9922706 0.8769092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0276373225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.326955304102E-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 0.000979769 0.000757152 -0.000117402 2 6 -0.000087341 0.000577391 -0.000745414 3 6 0.000064837 0.000405190 -0.000692883 4 6 -0.000458878 0.000133435 -0.001002513 5 6 -0.000923976 0.000317217 -0.001007273 6 6 0.000866793 0.000702778 -0.000130339 7 1 0.000063748 0.000012745 0.000218536 8 1 0.000199007 0.000091249 0.000013081 9 1 0.000002164 0.000050976 -0.000051788 10 6 0.000614961 -0.000046624 0.001562487 11 6 0.000125386 -0.000954108 0.001518943 12 1 -0.000089434 0.000021115 -0.000076229 13 1 0.000184745 0.000112975 0.000021793 14 1 0.000006987 -0.000100513 0.000194455 15 16 -0.000082384 0.002408800 -0.000487285 16 8 -0.002234277 -0.000616643 -0.000146873 17 8 0.000654165 -0.003663343 0.000471112 18 1 0.000049085 -0.000160975 0.000240582 19 1 0.000064642 -0.000048817 0.000217010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663343 RMS 0.000832211 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 = 0.012491318 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53859 # 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 -0.494922 -0.386656 1.740555 2 6 0 -0.311274 0.823685 0.889293 3 6 0 1.084008 0.930850 0.333716 4 6 0 1.585974 -0.359357 -0.203852 5 6 0 0.517439 -1.453873 -0.160305 6 6 0 -0.064538 -1.549817 1.225036 7 1 0 2.724550 2.197689 -0.165909 8 1 0 -0.986791 -0.274319 2.700352 9 1 0 -0.673385 1.750912 1.368282 10 6 0 1.738826 2.093479 0.264723 11 6 0 2.793955 -0.556238 -0.732753 12 1 0 0.835492 -2.419859 -0.600005 13 1 0 -0.142348 -2.517555 1.698154 14 1 0 3.118158 -1.502774 -1.143179 15 16 0 -1.276301 0.476018 -0.692265 16 8 0 -0.528516 -1.004292 -1.058145 17 8 0 -2.674831 0.366558 -0.309709 18 1 0 3.552024 0.213103 -0.794703 19 1 0 1.345430 3.025449 0.642882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 2.491593 1.505643 0.000000 4 C 2.848086 2.488795 1.485121 0.000000 5 C 2.403560 2.641154 2.500392 1.530238 0.000000 6 C 1.343106 2.409796 2.875294 2.486585 1.505681 7 H 4.547356 3.495363 2.132108 2.799335 4.266764 8 H 1.084327 2.223032 3.367730 3.880818 3.440555 9 H 2.177070 1.104674 2.198012 3.468363 3.745035 10 C 3.649490 2.491058 1.336134 2.501865 3.775731 11 C 4.118583 3.765324 2.504537 1.333310 2.513159 12 H 3.373743 3.748821 3.487241 2.228414 1.107981 13 H 2.160287 3.441901 3.906039 3.355971 2.240672 14 H 4.755627 4.615664 3.498787 2.130100 2.780678 15 S 2.696919 1.885066 2.613535 3.021426 2.687930 16 O 2.866238 2.679778 2.877896 2.369984 1.449918 17 O 3.085922 2.689419 3.855035 4.323496 3.677891 18 H 4.813005 4.258371 2.807061 2.131236 3.519940 19 H 4.029174 2.766433 2.133371 3.497389 4.625474 6 7 8 9 10 6 C 0.000000 7 H 4.874171 0.000000 8 H 2.157313 5.300974 0.000000 9 H 3.359468 3.754905 2.444217 0.000000 10 C 4.177072 1.080720 4.355197 2.674688 0.000000 11 C 3.604319 2.812515 5.114658 4.664733 3.021465 12 H 2.213098 5.007867 4.337789 4.852442 4.683374 13 H 1.080006 5.824720 2.597998 4.314004 5.182198 14 H 3.967393 3.847520 5.756078 5.591932 4.100949 15 S 3.041122 4.387255 3.486641 2.496941 3.552885 16 O 2.392862 4.650936 3.856056 3.674191 4.060419 17 O 3.583513 5.703248 3.510080 2.955990 4.774159 18 H 4.501861 2.240240 5.749246 4.989733 2.818844 19 H 4.822859 1.800362 4.534414 2.495248 1.079969 11 12 13 14 15 11 C 0.000000 12 H 2.706711 0.000000 13 H 4.286951 2.499450 0.000000 14 H 1.081429 2.519256 4.442280 0.000000 15 S 4.199306 3.585288 3.995176 4.840476 0.000000 16 O 3.368300 2.018474 3.168008 3.681569 1.698343 17 O 5.562206 4.491187 4.331639 6.143924 1.454035 18 H 1.081846 3.788132 5.226779 1.803860 4.836562 19 H 4.101107 5.608582 5.835407 5.180481 3.893031 16 17 18 19 16 O 0.000000 17 O 2.654440 0.000000 18 H 4.266411 6.247598 0.000000 19 H 4.758569 4.913210 3.852920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167944 0.9922086 0.8763845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0617676100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.331325112202E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=7.59D-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=4.29D-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 0.000737977 0.000651720 -0.000108216 2 6 0.000032806 0.000499918 -0.000556131 3 6 0.000208270 0.000388463 -0.000461362 4 6 -0.000130720 0.000127056 -0.000672920 5 6 -0.000582160 0.000328670 -0.000708235 6 6 0.000476094 0.000584665 -0.000208236 7 1 0.000075130 -0.000019438 0.000156868 8 1 0.000149261 0.000073447 -0.000001021 9 1 0.000011104 0.000047160 -0.000047109 10 6 0.000759722 -0.000158098 0.001160276 11 6 0.000105920 -0.000725405 0.001156919 12 1 -0.000060619 0.000023746 -0.000054541 13 1 0.000097994 0.000077517 -0.000002970 14 1 -0.000002224 -0.000074001 0.000146341 15 16 -0.000892189 0.001160669 -0.000195999 16 8 -0.001293918 -0.000077499 -0.000257061 17 8 0.000186995 -0.002725155 0.000322293 18 1 0.000027600 -0.000135111 0.000177100 19 1 0.000092957 -0.000048325 0.000154005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725155 RMS 0.000585049 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 = 0.017214160 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 4.84047 # 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 -0.487178 -0.378976 1.738782 2 6 0 -0.310619 0.829643 0.882652 3 6 0 1.085922 0.933750 0.328964 4 6 0 1.583369 -0.357867 -0.209614 5 6 0 0.511814 -1.449883 -0.167902 6 6 0 -0.060326 -1.542962 1.222348 7 1 0 2.738632 2.194438 -0.145876 8 1 0 -0.969947 -0.264179 2.702772 9 1 0 -0.671413 1.757700 1.361166 10 6 0 1.749490 2.092208 0.277264 11 6 0 2.797157 -0.564641 -0.720842 12 1 0 0.827986 -2.416690 -0.607448 13 1 0 -0.132469 -2.509508 1.698661 14 1 0 3.119796 -1.514284 -1.125382 15 16 0 -1.280784 0.479761 -0.692946 16 8 0 -0.537235 -1.003412 -1.061257 17 8 0 -2.676116 0.344022 -0.305915 18 1 0 3.561774 0.198836 -0.773491 19 1 0 1.359747 3.022676 0.662946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 2.487063 1.505901 0.000000 4 C 2.843213 2.488055 1.485192 0.000000 5 C 2.404219 2.641268 2.501636 1.530513 0.000000 6 C 1.343046 2.409833 2.871606 2.481270 1.506254 7 H 4.536546 3.495493 2.132195 2.802313 4.270864 8 H 1.084214 2.223509 3.361041 3.874299 3.441260 9 H 2.177595 1.104734 2.198309 3.467999 3.745218 10 C 3.639433 2.490907 1.336047 2.503501 3.778416 11 C 4.107442 3.764771 2.505113 1.333188 2.512408 12 H 3.374424 3.749067 3.488388 2.228818 1.108099 13 H 2.160231 3.442025 3.900843 3.348906 2.240973 14 H 4.743693 4.614536 3.499233 2.129915 2.778936 15 S 2.698247 1.883121 2.617576 3.023012 2.685629 16 O 2.869259 2.681460 2.884432 2.374655 1.448421 17 O 3.081390 2.691486 3.860542 4.318002 3.660607 18 H 4.799937 4.258657 2.808086 2.131188 3.519556 19 H 4.017436 2.765463 2.133105 3.498491 4.627427 6 7 8 9 10 6 C 0.000000 7 H 4.865631 0.000000 8 H 2.157395 5.283289 0.000000 9 H 3.359623 3.753708 2.444795 0.000000 10 C 4.169302 1.080694 4.339468 2.673483 0.000000 11 C 3.591422 2.818958 5.099263 4.664655 3.025338 12 H 2.213742 5.012596 4.338597 4.852749 4.686369 13 H 1.079949 5.811424 2.598290 4.314328 5.170874 14 H 3.952952 3.854781 5.739644 5.591248 4.105111 15 S 3.041262 4.403988 3.490123 2.494761 3.567052 16 O 2.394454 4.668562 3.860261 3.675578 4.074754 17 O 3.569126 5.724434 3.511854 2.965886 4.793980 18 H 4.487409 2.248086 5.730207 4.990660 2.823706 19 H 4.813999 1.800415 4.515725 2.492646 1.080009 11 12 13 14 15 11 C 0.000000 12 H 2.705657 0.000000 13 H 4.268397 2.499846 0.000000 14 H 1.081467 2.516939 4.420737 0.000000 15 S 4.209651 3.583804 3.996766 4.850600 0.000000 16 O 3.380322 2.016712 3.170064 3.693099 1.699505 17 O 5.563682 4.471151 4.316376 6.141451 1.454362 18 H 1.081807 3.787102 5.205199 1.803871 4.851368 19 H 4.104858 5.611005 5.822755 5.184582 3.908614 16 17 18 19 16 O 0.000000 17 O 2.638358 0.000000 18 H 4.281365 6.257075 0.000000 19 H 4.772924 4.939845 3.858283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212258 0.9907674 0.8749824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0678332947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000656 -0.000009 0.000692 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) = -0.334462517132E-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 0.000454485 0.000539237 -0.000147617 2 6 0.000053340 0.000411898 -0.000464022 3 6 0.000255093 0.000328402 -0.000315336 4 6 0.000075114 0.000076985 -0.000402665 5 6 -0.000318779 0.000277292 -0.000463055 6 6 0.000204037 0.000472611 -0.000211392 7 1 0.000064984 -0.000042289 0.000119977 8 1 0.000096500 0.000058947 -0.000015589 9 1 0.000012945 0.000041063 -0.000045722 10 6 0.000720418 -0.000254880 0.000817636 11 6 0.000101657 -0.000511589 0.000837409 12 1 -0.000038276 0.000019565 -0.000035085 13 1 0.000043569 0.000053732 -0.000009758 14 1 -0.000002767 -0.000049111 0.000105464 15 16 -0.001215980 0.000448065 -0.000023955 16 8 -0.000576161 0.000216328 -0.000349752 17 8 -0.000032568 -0.001942139 0.000383896 18 1 0.000012341 -0.000102197 0.000121864 19 1 0.000090048 -0.000041920 0.000097699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942139 RMS 0.000428922 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 = 0.022984131 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14215 # 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 -0.481385 -0.370454 1.735751 2 6 0 -0.309701 0.836204 0.875008 3 6 0 1.088743 0.936367 0.324564 4 6 0 1.582676 -0.356782 -0.213733 5 6 0 0.507655 -1.445601 -0.174588 6 6 0 -0.058434 -1.535617 1.218811 7 1 0 2.755467 2.187585 -0.125601 8 1 0 -0.956989 -0.252999 2.702849 9 1 0 -0.668791 1.765649 1.352152 10 6 0 1.762300 2.089598 0.289081 11 6 0 2.801224 -0.572706 -0.709386 12 1 0 0.821608 -2.413425 -0.613657 13 1 0 -0.127520 -2.501109 1.697639 14 1 0 3.122120 -1.525281 -1.108435 15 16 0 -1.287809 0.481502 -0.693260 16 8 0 -0.541669 -0.999572 -1.066201 17 8 0 -2.679042 0.322116 -0.299355 18 1 0 3.571626 0.185360 -0.754170 19 1 0 1.377024 3.019697 0.680065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492105 0.000000 3 C 2.482848 1.506210 0.000000 4 C 2.839194 2.487904 1.485250 0.000000 5 C 2.404898 2.641280 2.502117 1.530598 0.000000 6 C 1.343027 2.409745 2.868170 2.476908 1.506691 7 H 4.526080 3.496099 2.132173 2.803036 4.272599 8 H 1.084100 2.224038 3.354974 3.868736 3.441965 9 H 2.178349 1.104753 2.198311 3.467825 3.745275 10 C 3.630266 2.491485 1.335994 2.503969 3.779783 11 C 4.098186 3.764730 2.505783 1.333100 2.511657 12 H 3.375092 3.749143 3.488944 2.229112 1.108166 13 H 2.160177 3.442030 3.896264 3.343090 2.241155 14 H 4.733738 4.613899 3.499689 2.129735 2.777382 15 S 2.697452 1.882013 2.625046 3.028588 2.684481 16 O 2.872344 2.681823 2.887963 2.377545 1.447410 17 O 3.074249 2.693917 3.868176 4.316303 3.646290 18 H 4.789106 4.259404 2.809339 2.131177 3.519073 19 H 4.007652 2.765988 2.133014 3.498825 4.628728 6 7 8 9 10 6 C 0.000000 7 H 4.856718 0.000000 8 H 2.157517 5.266774 0.000000 9 H 3.359861 3.753309 2.445890 0.000000 10 C 4.161929 1.080714 4.325341 2.673063 0.000000 11 C 3.580892 2.821720 5.086229 4.664638 3.027236 12 H 2.214263 5.014708 4.339362 4.852871 4.687969 13 H 1.079919 5.798247 2.598550 4.314807 5.160431 14 H 3.941079 3.858208 5.725707 5.590681 4.107251 15 S 3.039103 4.425046 3.490342 2.493176 3.585266 16 O 2.396276 4.681218 3.864660 3.675736 4.085099 17 O 3.552968 5.748396 3.508483 2.975294 4.816199 18 H 4.475684 2.251692 5.714148 4.991497 2.826332 19 H 4.806419 1.800448 4.499979 2.491926 1.079995 11 12 13 14 15 11 C 0.000000 12 H 2.704864 0.000000 13 H 4.253240 2.500125 0.000000 14 H 1.081487 2.515146 4.403005 0.000000 15 S 4.222773 3.582818 3.994827 4.862820 0.000000 16 O 3.388874 2.015515 3.172530 3.701554 1.699821 17 O 5.567958 4.453821 4.297540 6.141740 1.454681 18 H 1.081752 3.786294 5.187694 1.803844 4.868831 19 H 4.106614 5.612577 5.811919 5.186609 3.928077 16 17 18 19 16 O 0.000000 17 O 2.627409 0.000000 18 H 4.291925 6.268685 0.000000 19 H 4.783863 4.968690 3.860928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274589 0.9883739 0.8729860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0628828553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000650 -0.000004 0.000584 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) = -0.336744163342E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 0.000211363 0.000422229 -0.000177242 2 6 0.000048325 0.000324903 -0.000389823 3 6 0.000248588 0.000256129 -0.000212584 4 6 0.000154387 0.000027261 -0.000215345 5 6 -0.000159335 0.000211873 -0.000291222 6 6 0.000026046 0.000364340 -0.000185197 7 1 0.000040065 -0.000048126 0.000091014 8 1 0.000049104 0.000045687 -0.000020500 9 1 0.000012231 0.000032673 -0.000042557 10 6 0.000571967 -0.000277871 0.000541756 11 6 0.000098553 -0.000346000 0.000585095 12 1 -0.000024195 0.000014428 -0.000020923 13 1 0.000010379 0.000037024 -0.000009954 14 1 -0.000000410 -0.000030646 0.000073476 15 16 -0.001162695 0.000099124 0.000014189 16 8 -0.000157991 0.000329850 -0.000377105 17 8 -0.000043812 -0.001359929 0.000498553 18 1 0.000005992 -0.000070360 0.000080630 19 1 0.000071438 -0.000032588 0.000057740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359929 RMS 0.000325475 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 = 0.027862280 at pt 48 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44404 # 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 -0.478348 -0.361610 1.731412 2 6 0 -0.308657 0.843017 0.866643 3 6 0 1.092119 0.938493 0.320611 4 6 0 1.583481 -0.356284 -0.216221 5 6 0 0.504667 -1.441379 -0.180289 6 6 0 -0.059155 -1.528190 1.214587 7 1 0 2.772834 2.178874 -0.106472 8 1 0 -0.949452 -0.241422 2.700263 9 1 0 -0.665799 1.774267 1.341739 10 6 0 1.775494 2.086237 0.299404 11 6 0 2.805855 -0.580171 -0.698607 12 1 0 0.816195 -2.410392 -0.618510 13 1 0 -0.127683 -2.492760 1.695335 14 1 0 3.125155 -1.535331 -1.092736 15 16 0 -1.296030 0.481850 -0.693565 16 8 0 -0.542373 -0.993518 -1.072797 17 8 0 -2.681993 0.301174 -0.289033 18 1 0 3.581086 0.173242 -0.736910 19 1 0 1.394582 3.016758 0.693541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492564 0.000000 3 C 2.479314 1.506467 0.000000 4 C 2.836273 2.488193 1.485285 0.000000 5 C 2.405582 2.641217 2.501958 1.530543 0.000000 6 C 1.343035 2.409552 2.865162 2.473626 1.507020 7 H 4.516864 3.496720 2.132075 2.802433 4.272735 8 H 1.084000 2.224587 3.350068 3.864560 3.442664 9 H 2.179209 1.104759 2.198067 3.467816 3.745255 10 C 3.622487 2.492197 1.335952 2.503727 3.780104 11 C 4.091302 3.765058 2.506399 1.333049 2.511135 12 H 3.375720 3.749086 3.488999 2.229333 1.108185 13 H 2.160108 3.441931 3.892464 3.338661 2.241257 14 H 4.726380 4.613759 3.500083 2.129598 2.776390 15 S 2.694540 1.881382 2.634451 3.036760 2.684171 16 O 2.875239 2.681215 2.888913 2.378874 1.446873 17 O 3.062276 2.694792 3.875792 4.316459 3.633609 18 H 4.780971 4.260292 2.810501 2.131183 3.518690 19 H 3.999801 2.766972 2.133013 3.498680 4.629310 6 7 8 9 10 6 C 0.000000 7 H 4.848472 0.000000 8 H 2.157692 5.252714 0.000000 9 H 3.360120 3.753027 2.447253 0.000000 10 C 4.155429 1.080741 4.313636 2.672770 0.000000 11 C 3.573140 2.822064 5.076356 4.664629 3.027772 12 H 2.214670 5.015175 4.340069 4.852860 4.688550 13 H 1.079911 5.786507 2.598789 4.315335 5.151497 14 H 3.932380 3.859036 5.715195 5.590298 4.107967 15 S 3.034991 4.447496 3.487307 2.491986 3.604762 16 O 2.398229 4.689184 3.868765 3.675031 4.091496 17 O 3.533656 5.771847 3.497427 2.982358 4.837551 18 H 4.467053 2.252395 5.701919 4.992003 2.827306 19 H 4.800145 1.800458 4.487445 2.491809 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.704601 0.000000 13 H 4.242004 2.500313 0.000000 14 H 1.081490 2.514342 4.389870 0.000000 15 S 4.237142 3.582206 3.990010 4.875985 0.000000 16 O 3.394334 2.014849 3.175255 3.707386 1.699567 17 O 5.573239 4.438296 4.274140 6.143423 1.455055 18 H 1.081703 3.786001 5.174780 1.803803 4.887062 19 H 4.107026 5.613374 5.803074 5.187213 3.948318 16 17 18 19 16 O 0.000000 17 O 2.620781 0.000000 18 H 4.298495 6.280376 0.000000 19 H 4.791039 4.995829 3.861680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348692 0.9857223 0.8708351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658048332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.338417741851E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=5.53D-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 0.000059758 0.000307140 -0.000172214 2 6 0.000039794 0.000243932 -0.000304603 3 6 0.000207491 0.000186698 -0.000138340 4 6 0.000153500 -0.000002653 -0.000101881 5 6 -0.000081256 0.000153619 -0.000186315 6 6 -0.000072746 0.000263532 -0.000156002 7 1 0.000016163 -0.000041222 0.000064538 8 1 0.000017813 0.000033087 -0.000018140 9 1 0.000010683 0.000023361 -0.000035605 10 6 0.000398669 -0.000232027 0.000326946 11 6 0.000080799 -0.000231864 0.000405898 12 1 -0.000015880 0.000010756 -0.000012273 13 1 -0.000007865 0.000024785 -0.000009600 14 1 0.000000600 -0.000018957 0.000050455 15 16 -0.000930730 -0.000040173 0.000020850 16 8 0.000027055 0.000330026 -0.000342498 17 8 0.000043232 -0.000941017 0.000524515 18 1 0.000003109 -0.000046729 0.000053256 19 1 0.000049811 -0.000022294 0.000031011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941017 RMS 0.000244298 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032085133 at pt 72 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30232 NET REACTION COORDINATE UP TO THIS POINT = 5.74636 # 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 -0.477708 -0.352955 1.726157 2 6 0 -0.307457 0.849809 0.858180 3 6 0 1.095729 0.940236 0.317066 4 6 0 1.585143 -0.356294 -0.217354 5 6 0 0.502303 -1.437329 -0.185355 6 6 0 -0.062280 -1.521064 1.209679 7 1 0 2.789042 2.169960 -0.089980 8 1 0 -0.946578 -0.230176 2.695678 9 1 0 -0.662537 1.783034 1.330930 10 6 0 1.787843 2.082854 0.307575 11 6 0 2.810721 -0.587236 -0.688084 12 1 0 0.811372 -2.407586 -0.622523 13 1 0 -0.132449 -2.484922 1.691635 14 1 0 3.128581 -1.544691 -1.077765 15 16 0 -1.304358 0.481502 -0.693856 16 8 0 -0.540543 -0.985970 -1.080675 17 8 0 -2.683914 0.280968 -0.275462 18 1 0 3.590110 0.162089 -0.720757 19 1 0 1.410738 3.014273 0.703129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492986 0.000000 3 C 2.476607 1.506623 0.000000 4 C 2.834184 2.488652 1.485302 0.000000 5 C 2.406276 2.641150 2.501479 1.530426 0.000000 6 C 1.343059 2.409295 2.862821 2.471258 1.507278 7 H 4.509447 3.497158 2.131951 2.801350 4.272097 8 H 1.083921 2.225138 3.346442 3.861512 3.443374 9 H 2.180095 1.104756 2.197664 3.467849 3.745225 10 C 3.616388 2.492759 1.335922 2.503215 3.779852 11 C 4.086222 3.765510 2.506929 1.333028 2.510815 12 H 3.376320 3.748984 3.488782 2.229503 1.108169 13 H 2.160019 3.441759 3.889675 3.335479 2.241306 14 H 4.720967 4.613878 3.500414 2.129506 2.775835 15 S 2.690006 1.881031 2.644394 3.046009 2.684122 16 O 2.878014 2.680219 2.888137 2.379150 1.446669 17 O 3.045600 2.693747 3.882193 4.316750 3.621139 18 H 4.774914 4.261106 2.811498 2.131204 3.518430 19 H 3.993875 2.767877 2.133051 3.498347 4.629408 6 7 8 9 10 6 C 0.000000 7 H 4.841778 0.000000 8 H 2.157908 5.241699 0.000000 9 H 3.360369 3.752611 2.448721 0.000000 10 C 4.150298 1.080757 4.304673 2.672360 0.000000 11 C 3.567587 2.821406 5.068988 4.664560 3.027705 12 H 2.214984 5.014849 4.340733 4.852802 4.688564 13 H 1.079920 5.777300 2.598998 4.315850 5.144679 14 H 3.926137 3.858710 5.707341 5.590003 4.108020 15 S 3.029270 4.468947 3.481872 2.491121 3.623383 16 O 2.400164 4.693347 3.872587 3.673977 4.094668 17 O 3.510830 5.792749 3.479551 2.987083 4.856268 18 H 4.460891 2.251918 5.692753 4.992182 2.827538 19 H 4.795379 1.800446 4.478129 2.491696 1.079913 11 12 13 14 15 11 C 0.000000 12 H 2.704694 0.000000 13 H 4.233973 2.500421 0.000000 14 H 1.081483 2.514218 4.380402 0.000000 15 S 4.251601 3.581652 3.982915 4.889150 0.000000 16 O 3.397659 2.014589 3.177909 3.711421 1.698975 17 O 5.578087 4.423325 4.246127 6.145065 1.455487 18 H 1.081667 3.786063 5.165632 1.803764 4.904953 19 H 4.106859 5.613657 5.796527 5.187169 3.967146 16 17 18 19 16 O 0.000000 17 O 2.616781 0.000000 18 H 4.302311 6.290930 0.000000 19 H 4.794935 5.019439 3.861614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427795 0.9833294 0.8688337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0863732238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000449 0.000019 0.000332 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) = -0.339610272925E-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=5.58D-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=6.40D-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 -0.000003813 0.000197021 -0.000135092 2 6 0.000029629 0.000165358 -0.000208244 3 6 0.000149086 0.000123421 -0.000086570 4 6 0.000126272 -0.000017331 -0.000042771 5 6 -0.000045979 0.000106383 -0.000123167 6 6 -0.000100430 0.000172149 -0.000123735 7 1 0.000000282 -0.000029103 0.000039767 8 1 0.000003506 0.000021078 -0.000013530 9 1 0.000008679 0.000014254 -0.000025549 10 6 0.000242175 -0.000158020 0.000161333 11 6 0.000049208 -0.000152078 0.000285901 12 1 -0.000010980 0.000008443 -0.000007895 13 1 -0.000013842 0.000016048 -0.000009515 14 1 -0.000000158 -0.000011055 0.000034924 15 16 -0.000674097 -0.000069109 0.000044011 16 8 0.000076417 0.000275110 -0.000263879 17 8 0.000133878 -0.000617834 0.000424948 18 1 -0.000000617 -0.000031588 0.000036151 19 1 0.000030784 -0.000013148 0.000012912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674097 RMS 0.000172418 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 = 0.038791225 at pt 96 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 6.04906 # 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 -0.478446 -0.345060 1.720493 2 6 0 -0.306026 0.856272 0.850299 3 6 0 1.099277 0.941716 0.313675 4 6 0 1.587239 -0.356749 -0.217389 5 6 0 0.500111 -1.433415 -0.190381 6 6 0 -0.067116 -1.514635 1.203963 7 1 0 2.802966 2.161860 -0.077938 8 1 0 -0.946368 -0.220113 2.690125 9 1 0 -0.658875 1.791385 1.320946 10 6 0 1.798573 2.079971 0.312620 11 6 0 2.815898 -0.594418 -0.676595 12 1 0 0.806650 -2.404792 -0.626745 13 1 0 -0.140510 -2.478103 1.686259 14 1 0 3.132491 -1.554052 -1.061898 15 16 0 -1.312357 0.481167 -0.693798 16 8 0 -0.537267 -0.977130 -1.089510 17 8 0 -2.684627 0.261182 -0.259926 18 1 0 3.599197 0.151010 -0.703581 19 1 0 1.424611 3.012650 0.708072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493373 0.000000 3 C 2.474700 1.506700 0.000000 4 C 2.832415 2.489142 1.485311 0.000000 5 C 2.406974 2.641124 2.500864 1.530289 0.000000 6 C 1.343094 2.409015 2.861249 2.469378 1.507494 7 H 4.504072 3.497430 2.131822 2.800148 4.271040 8 H 1.083859 2.225668 3.343954 3.858947 3.444084 9 H 2.180961 1.104738 2.197187 3.467850 3.745222 10 C 3.612160 2.493166 1.335904 2.502635 3.779272 11 C 4.081778 3.765942 2.507415 1.333027 2.510616 12 H 3.376905 3.748899 3.488429 2.229657 1.108131 13 H 2.159918 3.441552 3.887959 3.333037 2.241326 14 H 4.716167 4.614061 3.500717 2.129444 2.775522 15 S 2.684559 1.880862 2.653881 3.055605 2.684044 16 O 2.880814 2.679122 2.886032 2.378864 1.446645 17 O 3.026023 2.691556 3.887168 4.316536 3.608191 18 H 4.769632 4.261773 2.812406 2.131239 3.518254 19 H 3.990093 2.768628 2.133110 3.497968 4.629191 6 7 8 9 10 6 C 0.000000 7 H 4.837071 0.000000 8 H 2.158135 5.233877 0.000000 9 H 3.360600 3.752129 2.450189 0.000000 10 C 4.146864 1.080762 4.298559 2.671901 0.000000 11 C 3.563014 2.820572 5.062564 4.664362 3.027516 12 H 2.215251 5.014058 4.341373 4.852748 4.688221 13 H 1.079939 5.771109 2.599168 4.316328 5.140328 14 H 3.920863 3.858077 5.700365 5.589664 4.107890 15 S 3.022473 4.487749 3.475151 2.490562 3.639634 16 O 2.402077 4.694006 3.876349 3.672841 4.094873 17 O 3.485378 5.810281 3.457743 2.990710 4.871846 18 H 4.455889 2.251428 5.684816 4.992065 2.827685 19 H 4.792439 1.800422 4.472229 2.491590 1.079870 11 12 13 14 15 11 C 0.000000 12 H 2.704999 0.000000 13 H 4.227493 2.500494 0.000000 14 H 1.081474 2.514489 4.372502 0.000000 15 S 4.266107 3.580984 3.974315 4.902478 0.000000 16 O 3.400101 2.014568 3.180445 3.714933 1.698230 17 O 5.582243 4.408059 4.214718 6.146307 1.455940 18 H 1.081641 3.786337 5.158389 1.803730 4.922648 19 H 4.106571 5.613581 5.792653 5.186947 3.983044 16 17 18 19 16 O 0.000000 17 O 2.613959 0.000000 18 H 4.304879 6.300429 0.000000 19 H 4.795687 5.039190 3.861421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508065 0.9813827 0.8670529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1243915054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 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) = -0.340375741305E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000010603 0.000093250 -0.000081235 2 6 0.000016200 0.000087669 -0.000111730 3 6 0.000086390 0.000065237 -0.000051957 4 6 0.000105058 -0.000025609 -0.000020562 5 6 -0.000024766 0.000067300 -0.000081826 6 6 -0.000075085 0.000089818 -0.000085022 7 1 -0.000008041 -0.000016039 0.000017741 8 1 0.000000002 0.000009887 -0.000008095 9 1 0.000006038 0.000006001 -0.000014196 10 6 0.000111355 -0.000081541 0.000036257 11 6 0.000006712 -0.000087446 0.000204555 12 1 -0.000007414 0.000006878 -0.000006037 13 1 -0.000010949 0.000009651 -0.000008737 14 1 -0.000002195 -0.000004138 0.000024552 15 16 -0.000445005 -0.000050824 0.000076675 16 8 0.000057996 0.000194195 -0.000159030 17 8 0.000186204 -0.000335934 0.000242756 18 1 -0.000007137 -0.000022255 0.000025363 19 1 0.000015237 -0.000006101 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445005 RMS 0.000106618 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 = 0.056280487 at pt 145 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35168 # 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 -0.479169 -0.339538 1.714986 2 6 0 -0.304222 0.861451 0.844259 3 6 0 1.102203 0.942887 0.309855 4 6 0 1.589696 -0.357804 -0.216223 5 6 0 0.497893 -1.429699 -0.196380 6 6 0 -0.072519 -1.510115 1.196915 7 1 0 2.811986 2.156211 -0.075508 8 1 0 -0.946324 -0.213572 2.684803 9 1 0 -0.654461 1.797859 1.314193 10 6 0 1.805805 2.078463 0.311256 11 6 0 2.822279 -0.602507 -0.661059 12 1 0 0.801663 -2.401637 -0.633303 13 1 0 -0.149883 -2.473813 1.678165 14 1 0 3.138247 -1.564405 -1.041166 15 16 0 -1.319766 0.481794 -0.692629 16 8 0 -0.533485 -0.966682 -1.099018 17 8 0 -2.684494 0.242860 -0.243948 18 1 0 3.609651 0.138840 -0.680511 19 1 0 1.433896 3.012835 0.704533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.473811 1.506735 0.000000 4 C 2.830213 2.489605 1.485330 0.000000 5 C 2.407576 2.641152 2.500125 1.530158 0.000000 6 C 1.343135 2.408812 2.860780 2.467334 1.507683 7 H 4.501814 3.497589 2.131671 2.798940 4.269471 8 H 1.083811 2.226111 3.342789 3.855925 3.444698 9 H 2.181703 1.104701 2.196711 3.467751 3.745248 10 C 3.610857 2.493476 1.335886 2.502066 3.778296 11 C 4.076064 3.766187 2.507903 1.333049 2.510566 12 H 3.377461 3.748855 3.487938 2.229844 1.108080 13 H 2.159841 3.441396 3.887651 3.330516 2.241363 14 H 4.709816 4.614130 3.501035 2.129419 2.775478 15 S 2.679142 1.880823 2.661487 3.065429 2.684018 16 O 2.883553 2.677865 2.882160 2.378645 1.446679 17 O 3.006670 2.689339 3.890476 4.316279 3.595456 18 H 4.762950 4.262099 2.813292 2.131299 3.518200 19 H 3.989892 2.769302 2.133185 3.497610 4.628591 6 7 8 9 10 6 C 0.000000 7 H 4.835429 0.000000 8 H 2.158325 5.230687 0.000000 9 H 3.360818 3.751792 2.451451 0.000000 10 C 4.146129 1.080756 4.296669 2.671616 0.000000 11 C 3.557482 2.820195 5.054546 4.663807 3.027576 12 H 2.215559 5.012635 4.341994 4.852711 4.687407 13 H 1.079954 5.769329 2.599293 4.316741 5.139686 14 H 3.914202 3.857709 5.691337 5.589022 4.107911 15 S 3.015577 4.500654 3.468435 2.490380 3.650525 16 O 2.403980 4.689585 3.880066 3.671636 4.090728 17 O 3.459974 5.822420 3.436153 2.994471 4.882671 18 H 4.449961 2.252128 5.675072 4.991377 2.828356 19 H 4.792578 1.800390 4.471758 2.491804 1.079831 11 12 13 14 15 11 C 0.000000 12 H 2.705648 0.000000 13 H 4.219894 2.500707 0.000000 14 H 1.081464 2.515340 4.362750 0.000000 15 S 4.281734 3.580245 3.965464 4.917549 0.000000 16 O 3.403760 2.014598 3.182977 3.720515 1.697490 17 O 5.586876 4.392978 4.183191 6.148665 1.456327 18 H 1.081632 3.786958 5.150088 1.803701 4.941348 19 H 4.106476 5.613024 5.793067 5.186850 3.992604 16 17 18 19 16 O 0.000000 17 O 2.611701 0.000000 18 H 4.308468 6.310124 0.000000 19 H 4.791653 5.053070 3.861620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586141 0.9800146 0.8654251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734385323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000088 0.000152 0.000142 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) = -0.340755477947E-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=2.67D-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 0.000004284 0.000004393 -0.000028800 2 6 -0.000000126 0.000018125 -0.000030599 3 6 0.000028359 0.000005910 -0.000028939 4 6 0.000120610 -0.000035404 -0.000029690 5 6 -0.000001369 0.000035578 -0.000050898 6 6 -0.000027049 0.000023953 -0.000041025 7 1 -0.000006641 -0.000003328 0.000000039 8 1 0.000000580 0.000000618 -0.000002592 9 1 0.000002560 -0.000000224 -0.000003676 10 6 0.000016125 -0.000009653 -0.000040626 11 6 -0.000065440 -0.000020716 0.000144751 12 1 -0.000003349 0.000006105 -0.000004529 13 1 -0.000004063 0.000005046 -0.000006485 14 1 -0.000007384 0.000004431 0.000017459 15 16 -0.000239139 -0.000029094 0.000089380 16 8 0.000016073 0.000100313 -0.000047848 17 8 0.000183994 -0.000086234 0.000052761 18 1 -0.000021602 -0.000018204 0.000017815 19 1 0.000003577 -0.000001615 -0.000006496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239139 RMS 0.000056117 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 = 0.000000048 at pt 37 Maximum DWI gradient std dev = 0.123731120 at pt 295 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.65062 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 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 -0.519962 -0.368400 1.748395 2 6 0 -0.142842 0.825299 1.166221 3 6 0 1.104372 0.915499 0.378480 4 6 0 1.612654 -0.375324 -0.159736 5 6 0 0.750223 -1.560500 0.090589 6 6 0 -0.065972 -1.598749 1.202334 7 1 0 2.647086 2.196537 -0.362584 8 1 0 -1.263737 -0.387551 2.547861 9 1 0 -0.564933 1.767658 1.520887 10 6 0 1.727885 2.088815 0.192987 11 6 0 2.782463 -0.510252 -0.799883 12 1 0 0.951332 -2.455803 -0.499773 13 1 0 -0.476119 -2.534404 1.570735 14 1 0 3.141043 -1.451579 -1.191688 15 16 0 -1.350551 0.372552 -0.776904 16 8 0 -0.614522 -0.827339 -1.164531 17 8 0 -2.708174 0.491054 -0.349865 18 1 0 3.465541 0.308808 -0.975913 19 1 0 1.367605 3.023622 0.594603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380603 0.000000 3 C 2.482644 1.477908 0.000000 4 C 2.861654 2.506277 1.488036 0.000000 5 C 2.404744 2.765246 2.517712 1.486974 0.000000 6 C 1.420580 2.425535 2.893074 2.483906 1.379715 7 H 4.589698 3.464280 2.137803 2.779509 4.233058 8 H 1.092114 2.153217 3.465846 3.950298 3.386744 9 H 2.148611 1.091783 2.194960 3.486941 3.853833 10 C 3.675597 2.458307 1.341584 2.491921 3.779392 11 C 4.173710 3.769173 2.497458 1.340316 2.454783 12 H 3.402384 3.839061 3.487180 2.209381 1.091119 13 H 2.173720 3.400340 3.977593 3.466861 2.154817 14 H 4.818747 4.639807 3.495214 2.135234 2.715164 15 S 2.759714 2.332225 2.767011 3.117820 2.983704 16 O 2.950374 2.895876 2.893607 2.484803 1.993836 17 O 3.151132 2.998527 3.904632 4.410932 4.045169 18 H 4.874905 4.227993 2.788830 2.137141 3.464778 19 H 4.049687 2.727787 2.135459 3.490260 4.652888 6 7 8 9 10 6 C 0.000000 7 H 4.920757 0.000000 8 H 2.170734 5.517494 0.000000 9 H 3.418060 3.748129 2.487555 0.000000 10 C 4.223130 1.079442 4.541764 2.668984 0.000000 11 C 3.647914 2.745226 5.253016 4.666895 2.975411 12 H 2.160236 4.953652 4.297939 4.921357 4.662242 13 H 1.085998 5.989485 2.486784 4.303268 5.303769 14 H 4.004741 3.773614 5.875242 5.608549 4.055704 15 S 3.074663 4.413580 3.411650 2.800600 3.655546 16 O 2.549123 4.519407 3.794304 3.734694 3.979155 17 O 3.709155 5.620289 3.354871 3.118159 4.746172 18 H 4.566740 2.146989 5.938684 4.960542 2.748490 19 H 4.877580 1.799263 4.730252 2.483979 1.079334 11 12 13 14 15 11 C 0.000000 12 H 2.688545 0.000000 13 H 4.509476 2.516108 0.000000 14 H 1.080828 2.506401 4.678392 0.000000 15 S 4.226308 3.657193 3.837504 4.865586 0.000000 16 O 3.431183 2.354930 3.227213 3.807189 1.460045 17 O 5.599306 4.700897 4.221869 6.220598 1.428126 18 H 1.080945 3.767098 5.486889 1.803004 4.820624 19 H 4.053971 5.603128 5.936649 5.134525 4.037026 16 17 18 19 16 O 0.000000 17 O 2.604846 0.000000 18 H 4.239495 6.208052 0.000000 19 H 4.674749 4.890593 3.773336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525269 0.9380815 0.8570682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4262098276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= -0.008348 0.000050 -0.007839 Rot= 0.999999 -0.000733 -0.000757 -0.000748 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) = 0.612910631747E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-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 -0.000098105 0.000086203 0.000270972 2 6 0.001682114 0.000437501 0.002332230 3 6 0.000149728 -0.000160633 0.000257575 4 6 0.000303021 -0.000326513 0.000436232 5 6 0.002899836 -0.001172826 0.002454555 6 6 0.000150934 -0.000293702 0.000257630 7 1 -0.000044904 0.000000036 -0.000073087 8 1 -0.000063347 -0.000024682 -0.000133956 9 1 0.000122501 0.000023080 0.000147594 10 6 -0.000117181 -0.000097313 -0.000176749 11 6 -0.000075910 0.000220796 -0.000192708 12 1 0.000298335 -0.000125924 0.000242665 13 1 -0.000105199 0.000077707 -0.000092680 14 1 0.000030003 0.000016751 0.000031636 15 16 -0.002369493 -0.000222283 -0.002269059 16 8 -0.002415740 0.001035388 -0.003245050 17 8 -0.000280543 0.000503147 -0.000138600 18 1 -0.000074418 0.000031858 -0.000117521 19 1 0.000008367 -0.000008591 0.000008320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245050 RMS 0.000973924 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 = 0.000006288 at pt 17 Maximum DWI gradient std dev = 0.043425420 at pt 27 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 -0.520264 -0.365076 1.749646 2 6 0 -0.132042 0.826069 1.182964 3 6 0 1.105654 0.914234 0.380355 4 6 0 1.614398 -0.377056 -0.156612 5 6 0 0.768564 -1.568801 0.109439 6 6 0 -0.063187 -1.601272 1.201612 7 1 0 2.643659 2.196567 -0.368647 8 1 0 -1.272472 -0.389873 2.540932 9 1 0 -0.556338 1.769720 1.531470 10 6 0 1.727221 2.088272 0.191603 11 6 0 2.782372 -0.508719 -0.801491 12 1 0 0.970634 -2.462457 -0.482598 13 1 0 -0.487063 -2.532950 1.565482 14 1 0 3.143546 -1.450343 -1.190184 15 16 0 -1.355924 0.371098 -0.783099 16 8 0 -0.627688 -0.820439 -1.180269 17 8 0 -2.709873 0.493689 -0.350452 18 1 0 3.460530 0.312454 -0.985260 19 1 0 1.368088 3.022989 0.594591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375017 0.000000 3 C 2.480967 1.477783 0.000000 4 C 2.861948 2.508391 1.488148 0.000000 5 C 2.408383 2.774698 2.520414 1.485421 0.000000 6 C 1.427390 2.428389 2.892822 2.481485 1.373210 7 H 4.589073 3.462698 2.137953 2.779905 4.233502 8 H 1.092046 2.150157 3.467602 3.951066 3.386422 9 H 2.146219 1.091770 2.195253 3.488605 3.863063 10 C 3.673908 2.456178 1.341767 2.492353 3.781528 11 C 4.175684 3.770083 2.496585 1.340659 2.451324 12 H 3.406567 3.847648 3.487830 2.206716 1.090854 13 H 2.175935 3.399318 3.977982 3.468374 2.150870 14 H 4.821193 4.641482 3.494398 2.135066 2.709906 15 S 2.766781 2.360146 2.776327 3.126506 3.012189 16 O 2.967035 2.922589 2.906736 2.504279 2.042771 17 O 3.153138 3.017790 3.907580 4.415325 4.069999 18 H 4.877036 4.227478 2.787919 2.137823 3.461816 19 H 4.047099 2.724524 2.135794 3.490742 4.656107 6 7 8 9 10 6 C 0.000000 7 H 4.921007 0.000000 8 H 2.173392 5.521902 0.000000 9 H 3.422804 3.746014 2.489117 0.000000 10 C 4.223554 1.079568 4.545185 2.666713 0.000000 11 C 3.647369 2.743204 5.256203 4.667009 2.973876 12 H 2.155688 4.951616 4.297541 4.929446 4.662199 13 H 1.086322 5.992545 2.482166 4.303361 5.305307 14 H 4.003324 3.771573 5.877672 5.609398 4.054270 15 S 3.082287 4.415968 3.411044 2.820055 3.661218 16 O 2.569381 4.523579 3.801114 3.750672 3.986004 17 O 3.715201 5.617867 3.347672 3.131708 4.745980 18 H 4.567422 2.144149 5.943787 4.959112 2.746434 19 H 4.878608 1.799412 4.733754 2.480290 1.079385 11 12 13 14 15 11 C 0.000000 12 H 2.683501 0.000000 13 H 4.515448 2.514852 0.000000 14 H 1.080826 2.499319 4.684768 0.000000 15 S 4.230829 3.678615 3.834612 4.871201 0.000000 16 O 3.445163 2.395329 3.239077 3.823490 1.451838 17 O 5.601162 4.722542 4.215713 6.224703 1.426671 18 H 1.080738 3.761965 5.494187 1.802754 4.821052 19 H 4.052432 5.604322 5.937395 5.133066 4.043612 16 17 18 19 16 O 0.000000 17 O 2.598274 0.000000 18 H 4.246764 6.205619 0.000000 19 H 4.680298 4.890831 3.771107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453408 0.9333259 0.8547677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0320109248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000028 -0.000018 0.000013 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) = 0.534942003748E-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 -0.000088760 0.000312912 0.000361200 2 6 0.002615212 0.000398917 0.003763806 3 6 0.000333040 -0.000295514 0.000542568 4 6 0.000554446 -0.000472454 0.000814022 5 6 0.004340816 -0.001796437 0.004088381 6 6 0.000383717 -0.000432883 0.000222190 7 1 -0.000080958 0.000000323 -0.000126759 8 1 -0.000130928 -0.000039546 -0.000163372 9 1 0.000202831 0.000041198 0.000248720 10 6 -0.000171250 -0.000154143 -0.000347912 11 6 -0.000062560 0.000391371 -0.000384824 12 1 0.000452898 -0.000182775 0.000384569 13 1 -0.000176756 0.000072957 -0.000118458 14 1 0.000052761 0.000031291 0.000034850 15 16 -0.003681053 -0.000594298 -0.003844391 16 8 -0.003884260 0.001795874 -0.005109995 17 8 -0.000548598 0.000876891 -0.000170284 18 1 -0.000121854 0.000061307 -0.000195379 19 1 0.000011257 -0.000014991 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005109995 RMS 0.001553790 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 = 0.026196190 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60624 # 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 -0.520595 -0.362461 1.751094 2 6 0 -0.121081 0.826755 1.199478 3 6 0 1.107382 0.912812 0.382914 4 6 0 1.616768 -0.378890 -0.152820 5 6 0 0.786475 -1.576503 0.127793 6 6 0 -0.060777 -1.603504 1.201524 7 1 0 2.639716 2.196623 -0.375631 8 1 0 -1.280546 -0.391956 2.534695 9 1 0 -0.546127 1.771525 1.543966 10 6 0 1.726527 2.087656 0.189964 11 6 0 2.782333 -0.506989 -0.803370 12 1 0 0.992127 -2.469933 -0.463089 13 1 0 -0.496807 -2.531697 1.560830 14 1 0 3.146326 -1.448787 -1.188996 15 16 0 -1.361707 0.369880 -0.789528 16 8 0 -0.640326 -0.814295 -1.196573 17 8 0 -2.711900 0.496654 -0.350891 18 1 0 3.454937 0.316571 -0.995632 19 1 0 1.368536 3.022310 0.594238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370448 0.000000 3 C 2.479626 1.477600 0.000000 4 C 2.862425 2.510460 1.488281 0.000000 5 C 2.411935 2.783490 2.522847 1.484051 0.000000 6 C 1.433055 2.431008 2.892501 2.479533 1.368014 7 H 4.589056 3.461143 2.138133 2.780168 4.233724 8 H 1.091983 2.147654 3.469118 3.951878 3.386577 9 H 2.144167 1.091753 2.195340 3.490197 3.871777 10 C 3.672840 2.454108 1.341950 2.492668 3.783334 11 C 4.177978 3.770953 2.495710 1.340957 2.448341 12 H 3.410625 3.856360 3.488835 2.204292 1.090711 13 H 2.177693 3.398668 3.978134 3.469637 2.147744 14 H 4.823955 4.643151 3.493615 2.134921 2.705391 15 S 2.774627 2.388311 2.786717 3.136457 3.040488 16 O 2.984498 2.950207 2.920986 2.524573 2.090614 17 O 3.155668 3.037261 3.911339 4.420767 4.094600 18 H 4.879594 4.226902 2.786917 2.138425 3.459262 19 H 4.045220 2.721348 2.136081 3.491114 4.658910 6 7 8 9 10 6 C 0.000000 7 H 4.921488 0.000000 8 H 2.175553 5.526228 0.000000 9 H 3.426901 3.743682 2.490294 0.000000 10 C 4.224023 1.079670 4.548486 2.664247 0.000000 11 C 3.647632 2.740952 5.259553 4.666932 2.972141 12 H 2.151799 4.949641 4.297643 4.938062 4.662342 13 H 1.086631 5.995388 2.478134 4.303537 5.306685 14 H 4.003003 3.769248 5.880473 5.610142 4.052628 15 S 3.090461 4.418109 3.411370 2.841650 3.667062 16 O 2.590289 4.527499 3.809280 3.769070 3.993219 17 O 3.721440 5.615185 3.341409 3.147436 4.745887 18 H 4.568854 2.140931 5.948951 4.957313 2.744045 19 H 4.879538 1.799529 4.737111 2.476364 1.079432 11 12 13 14 15 11 C 0.000000 12 H 2.678391 0.000000 13 H 4.521244 2.513362 0.000000 14 H 1.080825 2.492039 4.691126 0.000000 15 S 4.235818 3.702922 3.832934 4.877446 0.000000 16 O 3.458849 2.438039 3.251667 3.839449 1.445112 17 O 5.603449 4.746899 4.210965 6.229444 1.425306 18 H 1.080560 3.756812 5.501310 1.802531 4.821345 19 H 4.050689 5.605744 5.938081 5.131391 4.050237 16 17 18 19 16 O 0.000000 17 O 2.593297 0.000000 18 H 4.253282 6.203064 0.000000 19 H 4.686371 4.891029 3.768526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378379 0.9282834 0.8523151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6158445840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000078 -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) = 0.430606136723E-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=8.12D-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 -0.000102477 0.000308576 0.000459479 2 6 0.003121217 0.000331104 0.004448982 3 6 0.000550489 -0.000404584 0.000858677 4 6 0.000837009 -0.000564732 0.001173007 5 6 0.004968930 -0.001981972 0.004835926 6 6 0.000433455 -0.000465212 0.000315296 7 1 -0.000110217 0.000000597 -0.000173327 8 1 -0.000151590 -0.000041620 -0.000162037 9 1 0.000275234 0.000042065 0.000335474 10 6 -0.000206620 -0.000199887 -0.000502338 11 6 -0.000038974 0.000528040 -0.000552264 12 1 0.000567441 -0.000213737 0.000506143 13 1 -0.000186940 0.000064581 -0.000117467 14 1 0.000069397 0.000045512 0.000028160 15 16 -0.004610218 -0.000633322 -0.004800009 16 8 -0.004468555 0.001939412 -0.006251335 17 8 -0.000801048 0.001178116 -0.000135202 18 1 -0.000157891 0.000085689 -0.000255795 19 1 0.000011357 -0.000018625 -0.000011369 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251335 RMS 0.001861935 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 = 0.000003330 at pt 67 Maximum DWI gradient std dev = 0.014765312 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90939 # 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 -0.520965 -0.360532 1.752746 2 6 0 -0.110024 0.827227 1.215676 3 6 0 1.109667 0.911211 0.386281 4 6 0 1.619855 -0.380804 -0.148267 5 6 0 0.803786 -1.583497 0.145637 6 6 0 -0.058730 -1.605461 1.202036 7 1 0 2.635222 2.196679 -0.383624 8 1 0 -1.287881 -0.393780 2.529285 9 1 0 -0.534312 1.772976 1.558315 10 6 0 1.725794 2.086966 0.188014 11 6 0 2.782357 -0.505037 -0.805569 12 1 0 1.015521 -2.477989 -0.441367 13 1 0 -0.505176 -2.530718 1.556912 14 1 0 3.149323 -1.446835 -1.188358 15 16 0 -1.367894 0.368858 -0.796211 16 8 0 -0.652392 -0.808891 -1.213384 17 8 0 -2.714271 0.499993 -0.351163 18 1 0 3.448750 0.321187 -1.007030 19 1 0 1.368872 3.021622 0.593336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366780 0.000000 3 C 2.478612 1.477361 0.000000 4 C 2.863106 2.512401 1.488401 0.000000 5 C 2.415245 2.791347 2.524885 1.482842 0.000000 6 C 1.437634 2.433266 2.892101 2.478054 1.363963 7 H 4.589653 3.459702 2.138340 2.780248 4.233675 8 H 1.091915 2.145640 3.470404 3.952769 3.387075 9 H 2.142390 1.091725 2.195214 3.491651 3.879700 10 C 3.672405 2.452195 1.342133 2.492829 3.784732 11 C 4.180645 3.771767 2.494826 1.341227 2.445939 12 H 3.414462 3.864854 3.490064 2.202115 1.090652 13 H 2.179061 3.398290 3.978061 3.470666 2.145297 14 H 4.827128 4.644791 3.492860 2.134826 2.701808 15 S 2.783250 2.416615 2.798347 3.147772 3.068381 16 O 3.002703 2.978485 2.936415 2.545750 2.137149 17 O 3.158721 3.056823 3.916047 4.427371 4.118794 18 H 4.882596 4.226271 2.785813 2.138953 3.457210 19 H 4.044092 2.718420 2.136326 3.491342 4.661210 6 7 8 9 10 6 C 0.000000 7 H 4.922190 0.000000 8 H 2.177286 5.530484 0.000000 9 H 3.430298 3.741202 2.491080 0.000000 10 C 4.224545 1.079753 4.551691 2.661652 0.000000 11 C 3.648724 2.738421 5.263124 4.666645 2.970187 12 H 2.148510 4.947654 4.298182 4.946859 4.662556 13 H 1.086900 5.998004 2.474802 4.303792 5.307929 14 H 4.003842 3.766575 5.883756 5.610754 4.050751 15 S 3.099167 4.419965 3.412762 2.865344 3.673077 16 O 2.611745 4.531044 3.818865 3.789761 4.000709 17 O 3.727903 5.612207 3.336225 3.165250 4.745879 18 H 4.571035 2.137272 5.954190 4.955145 2.741292 19 H 4.880415 1.799618 4.740380 2.472329 1.079472 11 12 13 14 15 11 C 0.000000 12 H 2.673367 0.000000 13 H 4.526872 2.511657 0.000000 14 H 1.080822 2.484831 4.697517 0.000000 15 S 4.241269 3.729761 3.832624 4.884237 0.000000 16 O 3.472196 2.482707 3.265103 3.854950 1.439815 17 O 5.606201 4.773663 4.207856 6.234803 1.424077 18 H 1.080422 3.751795 5.508238 1.802343 4.821491 19 H 4.048727 5.607244 5.938771 5.129478 4.056832 16 17 18 19 16 O 0.000000 17 O 2.589970 0.000000 18 H 4.258994 6.200400 0.000000 19 H 4.692822 4.891088 3.765556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300797 0.9229634 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 346.1799128859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000126 -0.000025 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) = 0.313815081552E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=2.95D-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=4.61D-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 -0.000107957 0.000233516 0.000524140 2 6 0.003308654 0.000212241 0.004652709 3 6 0.000759786 -0.000478791 0.001146433 4 6 0.001091223 -0.000606022 0.001460899 5 6 0.005054004 -0.001920517 0.005062691 6 6 0.000428405 -0.000443565 0.000413167 7 1 -0.000131477 -0.000000791 -0.000205818 8 1 -0.000150374 -0.000038358 -0.000144846 9 1 0.000325563 0.000034467 0.000394399 10 6 -0.000229175 -0.000233892 -0.000626254 11 6 -0.000019119 0.000624337 -0.000682222 12 1 0.000628799 -0.000219608 0.000588043 13 1 -0.000170022 0.000051374 -0.000102386 14 1 0.000077144 0.000058394 0.000012044 15 16 -0.005140843 -0.000615121 -0.005313731 16 8 -0.004571947 0.001868274 -0.006779014 17 8 -0.000977934 0.001393541 -0.000080251 18 1 -0.000182766 0.000099981 -0.000291566 19 1 0.000008034 -0.000019461 -0.000028437 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779014 RMS 0.001987661 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 = 0.010090796 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21257 # 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 -0.521350 -0.359177 1.754563 2 6 0 -0.098959 0.827407 1.231502 3 6 0 1.112523 0.909448 0.390449 4 6 0 1.623633 -0.382769 -0.142986 5 6 0 0.820428 -1.589793 0.163021 6 6 0 -0.056944 -1.607190 1.203053 7 1 0 2.630245 2.196683 -0.392476 8 1 0 -1.294532 -0.395382 2.524633 9 1 0 -0.521198 1.774030 1.574149 10 6 0 1.725013 2.086209 0.185764 11 6 0 2.782419 -0.502893 -0.808075 12 1 0 1.040229 -2.486315 -0.417888 13 1 0 -0.512233 -2.530019 1.553710 14 1 0 3.152379 -1.444484 -1.188462 15 16 0 -1.374425 0.367945 -0.803132 16 8 0 -0.663958 -0.804040 -1.230537 17 8 0 -2.716913 0.503686 -0.351288 18 1 0 3.442062 0.326194 -1.019194 19 1 0 1.369011 3.020963 0.591753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363814 0.000000 3 C 2.477853 1.477088 0.000000 4 C 2.863948 2.514173 1.488494 0.000000 5 C 2.418221 2.798175 2.526510 1.481784 0.000000 6 C 1.441309 2.435125 2.891616 2.476967 1.360791 7 H 4.590724 3.458436 2.138557 2.780123 4.233369 8 H 1.091847 2.144014 3.471489 3.953737 3.387756 9 H 2.140823 1.091691 2.194924 3.492941 3.886715 10 C 3.672491 2.450515 1.342313 2.492831 3.785734 11 C 4.183617 3.772521 2.493937 1.341476 2.444133 12 H 3.418009 3.872853 3.491396 2.200190 1.090650 13 H 2.180133 3.398077 3.977807 3.471510 2.143369 14 H 4.830691 4.646388 3.492131 2.134789 2.699188 15 S 2.792534 2.444924 2.811186 3.160334 3.095734 16 O 3.021434 3.007072 2.952884 2.567744 2.182387 17 O 3.162220 3.076313 3.921657 4.435034 4.142457 18 H 4.885907 4.225597 2.784606 2.139404 3.455662 19 H 4.043629 2.715861 2.136540 3.491427 4.663027 6 7 8 9 10 6 C 0.000000 7 H 4.923022 0.000000 8 H 2.178687 5.534636 0.000000 9 H 3.433059 3.738695 2.491548 0.000000 10 C 4.225096 1.079820 4.554805 2.659047 0.000000 11 C 3.650492 2.735615 5.266881 4.666182 2.968042 12 H 2.145716 4.945631 4.299016 4.955482 4.662756 13 H 1.087135 6.000377 2.472117 4.304107 5.309059 14 H 4.005693 3.763551 5.887505 5.611241 4.048663 15 S 3.108325 4.421572 3.415124 2.890767 3.679247 16 O 2.633605 4.534143 3.829613 3.812229 4.008320 17 O 3.734596 5.608924 3.332028 3.184689 4.745893 18 H 4.573773 2.133202 5.959421 4.952685 2.738217 19 H 4.881273 1.799682 4.743616 2.468366 1.079504 11 12 13 14 15 11 C 0.000000 12 H 2.668601 0.000000 13 H 4.532328 2.509830 0.000000 14 H 1.080814 2.477978 4.703964 0.000000 15 S 4.247085 3.758426 3.833572 4.891353 0.000000 16 O 3.485208 2.528775 3.279338 3.869931 1.435614 17 O 5.609323 4.802151 4.206305 6.240578 1.422977 18 H 1.080317 3.747075 5.514910 1.802185 4.821511 19 H 4.046579 5.608705 5.939515 5.127357 4.063329 16 17 18 19 16 O 0.000000 17 O 2.588021 0.000000 18 H 4.263976 6.197626 0.000000 19 H 4.699399 4.890887 3.762242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221805 0.9174266 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 345.7309366286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = 0.193436827965E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-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=1.71D-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=6.96D-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 -0.000102425 0.000139943 0.000558948 2 6 0.003293637 0.000081619 0.004568907 3 6 0.000936576 -0.000519918 0.001376629 4 6 0.001291346 -0.000611253 0.001665629 5 6 0.004848550 -0.001744669 0.004989963 6 6 0.000408248 -0.000402350 0.000495990 7 1 -0.000144565 -0.000003556 -0.000223719 8 1 -0.000138884 -0.000033449 -0.000123455 9 1 0.000353045 0.000022338 0.000424730 10 6 -0.000244831 -0.000256437 -0.000713019 11 6 -0.000010686 0.000678802 -0.000770330 12 1 0.000645519 -0.000206920 0.000631230 13 1 -0.000142507 0.000038062 -0.000082833 14 1 0.000076548 0.000068188 -0.000009280 15 16 -0.005375565 -0.000593311 -0.005518691 16 8 -0.004424369 0.001724316 -0.006889825 17 8 -0.001074831 0.001531184 -0.000027847 18 1 -0.000196629 0.000105735 -0.000305756 19 1 0.000001823 -0.000018324 -0.000047270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889825 RMS 0.002001419 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= -0.0004009408 Current lowest Hessian eigenvalue = 0.0000626187 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 = 0.007782259 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51575 # 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 -0.521716 -0.358296 1.756512 2 6 0 -0.087956 0.827269 1.246925 3 6 0 1.115931 0.907550 0.395368 4 6 0 1.628049 -0.384760 -0.137039 5 6 0 0.836420 -1.595444 0.180000 6 6 0 -0.055315 -1.608743 1.204494 7 1 0 2.624876 2.196598 -0.401985 8 1 0 -1.300584 -0.396806 2.520621 9 1 0 -0.507131 1.774673 1.591060 10 6 0 1.724173 2.085394 0.183252 11 6 0 2.782488 -0.500605 -0.810854 12 1 0 1.065692 -2.494635 -0.393131 13 1 0 -0.518105 -2.529587 1.551163 14 1 0 3.155330 -1.441774 -1.189432 15 16 0 -1.381246 0.367079 -0.810267 16 8 0 -0.675108 -0.799583 -1.247912 17 8 0 -2.719752 0.507707 -0.351295 18 1 0 3.434979 0.331462 -1.031854 19 1 0 1.368866 3.020365 0.589409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361393 0.000000 3 C 2.477290 1.476800 0.000000 4 C 2.864913 2.515759 1.488552 0.000000 5 C 2.420838 2.803986 2.527743 1.480860 0.000000 6 C 1.444255 2.436601 2.891061 2.476199 1.358291 7 H 4.592127 3.457372 2.138769 2.779796 4.232831 8 H 1.091779 2.142692 3.472404 3.954769 3.388513 9 H 2.139426 1.091655 2.194518 3.494062 3.892802 10 C 3.672980 2.449100 1.342486 2.492686 3.786381 11 C 4.186811 3.773216 2.493048 1.341707 2.442877 12 H 3.421224 3.880172 3.492724 2.198500 1.090684 13 H 2.180983 3.397952 3.977417 3.472217 2.141833 14 H 4.834582 4.647935 3.491427 2.134806 2.697463 15 S 2.802376 2.473138 2.825165 3.174012 3.122525 16 O 3.040531 3.035722 2.970268 2.590492 2.226441 17 O 3.166098 3.095606 3.928084 4.443622 4.165558 18 H 4.889396 4.224894 2.783312 2.139781 3.454572 19 H 4.043733 2.713729 2.136730 3.491386 4.664419 6 7 8 9 10 6 C 0.000000 7 H 4.923903 0.000000 8 H 2.179834 5.538647 0.000000 9 H 3.435270 3.736270 2.491781 0.000000 10 C 4.225655 1.079877 4.557825 2.656537 0.000000 11 C 3.652770 2.732566 5.270767 4.665585 2.965749 12 H 2.143331 4.943562 4.300012 4.963646 4.662883 13 H 1.087340 6.002495 2.469995 4.304459 5.310089 14 H 4.008367 3.760213 5.891657 5.611621 4.046403 15 S 3.117888 4.422991 3.418310 2.917494 3.685554 16 O 2.655782 4.536804 3.841262 3.835984 4.015952 17 O 3.741533 5.605352 3.328676 3.205252 4.745872 18 H 4.576877 2.128787 5.964563 4.950027 2.734889 19 H 4.882137 1.799727 4.746851 2.464633 1.079527 11 12 13 14 15 11 C 0.000000 12 H 2.664215 0.000000 13 H 4.537600 2.507970 0.000000 14 H 1.080801 2.471680 4.710449 0.000000 15 S 4.253182 3.788260 3.835627 4.898595 0.000000 16 O 3.497910 2.575701 3.294296 3.884338 1.432224 17 O 5.612712 4.831707 4.206156 6.246562 1.421981 18 H 1.080241 3.742769 5.521274 1.802054 4.821451 19 H 4.044292 5.610038 5.940337 5.125077 4.069660 16 17 18 19 16 O 0.000000 17 O 2.587180 0.000000 18 H 4.268344 6.194751 0.000000 19 H 4.705909 4.890314 3.758659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142221 0.9117282 0.8442520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2742167592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000186 -0.000027 0.000107 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) = 0.747664312712E-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 -0.000084533 0.000055290 0.000569788 2 6 0.003158297 -0.000037307 0.004328561 3 6 0.001069016 -0.000532247 0.001536915 4 6 0.001429835 -0.000592641 0.001789649 5 6 0.004511621 -0.001533805 0.004761207 6 6 0.000395628 -0.000359589 0.000556706 7 1 -0.000150401 -0.000007009 -0.000228692 8 1 -0.000123800 -0.000028628 -0.000103534 9 1 0.000360739 0.000009060 0.000431078 10 6 -0.000256639 -0.000268706 -0.000760559 11 6 -0.000014546 0.000694339 -0.000816988 12 1 0.000630112 -0.000183531 0.000642172 13 1 -0.000113475 0.000026533 -0.000063803 14 1 0.000069528 0.000073984 -0.000031341 15 16 -0.005402403 -0.000578093 -0.005515350 16 8 -0.004166162 0.001571323 -0.006740485 17 8 -0.001105341 0.001602599 0.000012971 18 1 -0.000201237 0.000104628 -0.000303361 19 1 -0.000006238 -0.000016200 -0.000064934 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740485 RMS 0.001949810 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006322056 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81896 # 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 -0.522021 -0.357797 1.758567 2 6 0 -0.077067 0.826824 1.261933 3 6 0 1.119848 0.905549 0.400959 4 6 0 1.633035 -0.386755 -0.130503 5 6 0 0.851826 -1.600528 0.196638 6 6 0 -0.053734 -1.610169 1.206304 7 1 0 2.619211 2.196401 -0.411928 8 1 0 -1.306122 -0.398098 2.517115 9 1 0 -0.492445 1.774913 1.608662 10 6 0 1.723265 2.084532 0.180530 11 6 0 2.782536 -0.498233 -0.813857 12 1 0 1.091449 -2.502746 -0.367535 13 1 0 -0.522929 -2.529394 1.549197 14 1 0 3.158030 -1.438779 -1.191304 15 16 0 -1.388312 0.366225 -0.817589 16 8 0 -0.685940 -0.795397 -1.265428 17 8 0 -2.722726 0.512016 -0.351209 18 1 0 3.427612 0.336851 -1.044765 19 1 0 1.368366 3.019845 0.586299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359396 0.000000 3 C 2.476869 1.476509 0.000000 4 C 2.865954 2.517161 1.488577 0.000000 5 C 2.423110 2.808867 2.528637 1.480052 0.000000 6 C 1.446625 2.437739 2.890452 2.475678 1.356302 7 H 4.593726 3.456511 2.138966 2.779288 4.232101 8 H 1.091711 2.141610 3.473175 3.955838 3.389276 9 H 2.138176 1.091619 2.194044 3.495021 3.898010 10 C 3.673756 2.447949 1.342647 2.492417 3.786731 11 C 4.190130 3.773858 2.492170 1.341921 2.442088 12 H 3.424092 3.886725 3.493975 2.197025 1.090737 13 H 2.181667 3.397869 3.976934 3.472820 2.140598 14 H 4.838702 4.649428 3.490753 2.134868 2.696502 15 S 2.812694 2.501185 2.840175 3.188668 3.148808 16 O 3.059887 3.064291 2.988467 2.613942 2.269492 17 O 3.170305 3.114618 3.935225 4.452994 4.188126 18 H 4.892935 4.224181 2.781962 2.140091 3.453867 19 H 4.044285 2.712028 2.136904 3.491243 4.665458 6 7 8 9 10 6 C 0.000000 7 H 4.924762 0.000000 8 H 2.180785 5.542469 0.000000 9 H 3.437025 3.734011 2.491854 0.000000 10 C 4.226198 1.079926 4.560731 2.654203 0.000000 11 C 3.655390 2.729336 5.274706 4.664899 2.963365 12 H 2.141286 4.941459 4.301058 4.971161 4.662906 13 H 1.087518 6.004348 2.468336 4.304826 5.311022 14 H 4.011648 3.756632 5.896104 5.611915 4.044033 15 S 3.127838 4.424290 3.422163 2.945110 3.691982 16 O 2.678245 4.539091 3.853583 3.860612 4.023563 17 O 3.748738 5.601529 3.326013 3.226477 4.745776 18 H 4.580171 2.124129 5.969538 4.947277 2.731399 19 H 4.883011 1.799758 4.750081 2.461239 1.079542 11 12 13 14 15 11 C 0.000000 12 H 2.660273 0.000000 13 H 4.542658 2.506150 0.000000 14 H 1.080782 2.466045 4.716910 0.000000 15 S 4.259492 3.818738 3.838643 4.905805 0.000000 16 O 3.510349 2.623045 3.309899 3.898146 1.429424 17 O 5.616276 4.861789 4.207235 6.252571 1.421065 18 H 1.080188 3.738932 5.527276 1.801946 4.821369 19 H 4.041928 5.611193 5.941231 5.122704 4.075767 16 17 18 19 16 O 0.000000 17 O 2.587203 0.000000 18 H 4.272235 6.191798 0.000000 19 H 4.712233 4.889290 3.754906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062580 0.9059150 0.8414168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8135558525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.391864072753E-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 -0.000054758 -0.000011677 0.000563278 2 6 0.002957418 -0.000132787 0.004011644 3 6 0.001154530 -0.000521696 0.001627788 4 6 0.001510010 -0.000559569 0.001843597 5 6 0.004133083 -0.001327904 0.004459548 6 6 0.000398587 -0.000321861 0.000597668 7 1 -0.000150420 -0.000010371 -0.000223450 8 1 -0.000108117 -0.000024547 -0.000087023 9 1 0.000353460 -0.000003205 0.000419945 10 6 -0.000265447 -0.000272388 -0.000770772 11 6 -0.000027431 0.000676669 -0.000825991 12 1 0.000594874 -0.000156104 0.000629472 13 1 -0.000086603 0.000017360 -0.000047110 14 1 0.000058581 0.000075661 -0.000050480 15 16 -0.005290827 -0.000561893 -0.005375775 16 8 -0.003874249 0.001429305 -0.006444361 17 8 -0.001088939 0.001620453 0.000040889 18 1 -0.000198826 0.000098514 -0.000289772 19 1 -0.000014926 -0.000013959 -0.000079096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444361 RMS 0.001861854 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 = 0.005506721 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12217 # 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 -0.522219 -0.357605 1.760707 2 6 0 -0.066331 0.826102 1.276521 3 6 0 1.124215 0.903481 0.407122 4 6 0 1.638515 -0.388738 -0.123464 5 6 0 0.866737 -1.605132 0.212987 6 6 0 -0.052094 -1.611506 1.208443 7 1 0 2.613339 2.196093 -0.422087 8 1 0 -1.311210 -0.399296 2.513994 9 1 0 -0.477431 1.774775 1.626625 10 6 0 1.722282 2.083637 0.177669 11 6 0 2.782540 -0.495841 -0.817019 12 1 0 1.117173 -2.510519 -0.341452 13 1 0 -0.526811 -2.529409 1.547752 14 1 0 3.160375 -1.435603 -1.194017 15 16 0 -1.395587 0.365372 -0.825074 16 8 0 -0.696560 -0.791394 -1.283048 17 8 0 -2.725787 0.516573 -0.351054 18 1 0 3.420059 0.342229 -1.057728 19 1 0 1.367465 3.019402 0.582487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357730 0.000000 3 C 2.476545 1.476226 0.000000 4 C 2.867027 2.518392 1.488575 0.000000 5 C 2.425069 2.812938 2.529253 1.479343 0.000000 6 C 1.448544 2.438600 2.889806 2.475338 1.354704 7 H 4.595398 3.455833 2.139141 2.778634 4.231224 8 H 1.091644 2.140716 3.473822 3.956915 3.390004 9 H 2.137060 1.091584 2.193539 3.495830 3.902426 10 C 3.674705 2.447041 1.342796 2.492054 3.786849 11 C 4.193472 3.774454 2.491317 1.342118 2.441668 12 H 3.426619 3.892500 3.495111 2.195739 1.090800 13 H 2.182225 3.397802 3.976388 3.473338 2.139594 14 H 4.842930 4.650860 3.490115 2.134963 2.696141 15 S 2.823425 2.529010 2.856093 3.204171 3.174676 16 O 3.079450 3.092713 3.007407 2.638057 2.311750 17 O 3.174812 3.133291 3.942974 4.463017 4.210226 18 H 4.896417 4.223479 2.780592 2.140341 3.453460 19 H 4.045155 2.710723 2.137065 3.491025 4.666217 6 7 8 9 10 6 C 0.000000 7 H 4.925543 0.000000 8 H 2.181579 5.546053 0.000000 9 H 3.438413 3.731969 2.491826 0.000000 10 C 4.226699 1.079970 4.563491 2.652096 0.000000 11 C 3.658190 2.726006 5.278613 4.664172 2.960955 12 H 2.139529 4.939353 4.302078 4.977934 4.662822 13 H 1.087673 6.005929 2.467040 4.305189 5.311849 14 H 4.015310 3.752911 5.900708 5.612146 4.041618 15 S 3.138186 4.425542 3.426545 2.973256 3.698518 16 O 2.701009 4.541119 3.866402 3.885800 4.031165 17 O 3.756245 5.597509 3.323905 3.247982 4.745583 18 H 4.583499 2.119352 5.974276 4.944530 2.727848 19 H 4.883879 1.799780 4.753264 2.458244 1.079551 11 12 13 14 15 11 C 0.000000 12 H 2.656791 0.000000 13 H 4.547455 2.504423 0.000000 14 H 1.080759 2.461094 4.723246 0.000000 15 S 4.265969 3.849493 3.842503 4.912883 0.000000 16 O 3.522594 2.670509 3.326100 3.911378 1.427055 17 O 5.619944 4.892005 4.209390 6.258472 1.420207 18 H 1.080154 3.735573 5.532867 1.801859 4.821319 19 H 4.039552 5.612159 5.942165 5.120308 4.081612 16 17 18 19 16 O 0.000000 17 O 2.587886 0.000000 18 H 4.275795 6.188797 0.000000 19 H 4.718324 4.887777 3.751094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983203 0.9000226 0.8385286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3513509585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000205 -0.000028 0.000112 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) = -0.146819932297E-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=2.90D-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 -0.000014924 -0.000060571 0.000545577 2 6 0.002725422 -0.000202112 0.003664296 3 6 0.001196534 -0.000494696 0.001656977 4 6 0.001540196 -0.000518640 0.001840689 5 6 0.003758124 -0.001143394 0.004130768 6 6 0.000417595 -0.000290404 0.000624017 7 1 -0.000146103 -0.000013055 -0.000210863 8 1 -0.000092883 -0.000021261 -0.000073861 9 1 0.000335963 -0.000013365 0.000397365 10 6 -0.000270673 -0.000269286 -0.000748219 11 6 -0.000044381 0.000633177 -0.000803033 12 1 0.000549409 -0.000128891 0.000601270 13 1 -0.000062773 0.000010376 -0.000032803 14 1 0.000046089 0.000073677 -0.000064432 15 16 -0.005091210 -0.000536734 -0.005151160 16 8 -0.003588366 0.001301685 -0.006076475 17 8 -0.001043354 0.001596627 0.000057859 18 1 -0.000191532 0.000089051 -0.000269560 19 1 -0.000023133 -0.000012183 -0.000088413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076475 RMS 0.001755176 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 = 0.005157629 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.42540 # 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 -0.522257 -0.357659 1.762918 2 6 0 -0.055781 0.825143 1.290684 3 6 0 1.128965 0.901377 0.413749 4 6 0 1.644413 -0.390696 -0.116010 5 6 0 0.881245 -1.609339 0.229095 6 6 0 -0.050296 -1.612785 1.210895 7 1 0 2.607344 2.195689 -0.432256 8 1 0 -1.315877 -0.400435 2.511169 9 1 0 -0.462331 1.774291 1.644683 10 6 0 1.721227 2.082718 0.174748 11 6 0 2.782488 -0.493496 -0.820269 12 1 0 1.142650 -2.517887 -0.315144 13 1 0 -0.529817 -2.529604 1.546800 14 1 0 3.162310 -1.432358 -1.197440 15 16 0 -1.403041 0.364525 -0.832699 16 8 0 -0.707074 -0.787513 -1.300770 17 8 0 -2.728903 0.521331 -0.350846 18 1 0 3.412405 0.347474 -1.070596 19 1 0 1.366145 3.019021 0.578096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.476280 1.475957 0.000000 4 C 2.868086 2.519466 1.488550 0.000000 5 C 2.426754 2.816325 2.529655 1.478720 0.000000 6 C 1.450109 2.439239 2.889137 2.475120 1.353408 7 H 4.597040 3.455308 2.139293 2.777883 4.230253 8 H 1.091578 2.139969 3.474355 3.957964 3.390672 9 H 2.136067 1.091550 2.193034 3.496509 3.906154 10 C 3.675724 2.446337 1.342931 2.491629 3.786794 11 C 4.196742 3.775010 2.490504 1.342298 2.441515 12 H 3.428826 3.897534 3.496118 2.194622 1.090866 13 H 2.182684 3.397739 3.975801 3.473779 2.138769 14 H 4.847136 4.652223 3.489519 2.135079 2.696216 15 S 2.834530 2.556567 2.872785 3.220400 3.200236 16 O 3.099212 3.120973 3.027039 2.662821 2.353432 17 O 3.179609 3.151588 3.951226 4.473571 4.231933 18 H 4.899753 4.222809 2.779242 2.140543 3.453271 19 H 4.046212 2.709752 2.137213 3.490757 4.666760 6 7 8 9 10 6 C 0.000000 7 H 4.926203 0.000000 8 H 2.182246 5.549349 0.000000 9 H 3.439510 3.730168 2.491741 0.000000 10 C 4.227131 1.080009 4.566061 2.650238 0.000000 11 C 3.661025 2.722672 5.282399 4.663442 2.958583 12 H 2.138020 4.937291 4.303023 4.983942 4.662651 13 H 1.087809 6.007232 2.466021 4.305536 5.312555 14 H 4.019138 3.749162 5.905320 5.612333 4.039230 15 S 3.148961 4.426817 3.431358 3.001633 3.705157 16 O 2.724132 4.543036 3.879607 3.911321 4.038815 17 O 3.764097 5.593357 3.322262 3.269464 4.745296 18 H 4.586733 2.114591 5.978717 4.941874 2.724341 19 H 4.884707 1.799795 4.756332 2.455664 1.079554 11 12 13 14 15 11 C 0.000000 12 H 2.653749 0.000000 13 H 4.551936 2.502822 0.000000 14 H 1.080734 2.456796 4.729334 0.000000 15 S 4.272588 3.880297 3.847144 4.919782 0.000000 16 O 3.534738 2.717928 3.342896 3.924110 1.425009 17 O 5.623671 4.922098 4.212510 6.264186 1.419395 18 H 1.080134 3.732665 5.538001 1.801788 4.821349 19 H 4.037230 5.612948 5.943088 5.117960 4.087185 16 17 18 19 16 O 0.000000 17 O 2.589058 0.000000 18 H 4.279169 6.185785 0.000000 19 H 4.724201 4.885776 3.747336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904259 0.8940760 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 343.8888865142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000205 -0.000030 0.000112 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) = -0.247384368498E-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 0.000032309 -0.000094294 0.000522139 2 6 0.002483156 -0.000247477 0.003311970 3 6 0.001201454 -0.000457259 0.001635418 4 6 0.001530217 -0.000474259 0.001793870 5 6 0.003406404 -0.000984322 0.003799109 6 6 0.000449690 -0.000264551 0.000641121 7 1 -0.000138710 -0.000014765 -0.000193465 8 1 -0.000078343 -0.000018709 -0.000063231 9 1 0.000312150 -0.000021087 0.000367981 10 6 -0.000271044 -0.000261116 -0.000698997 11 6 -0.000060440 0.000571742 -0.000754622 12 1 0.000500204 -0.000104087 0.000564047 13 1 -0.000041786 0.000005136 -0.000020282 14 1 0.000033940 0.000068822 -0.000072343 15 16 -0.004839003 -0.000498939 -0.004877592 16 8 -0.003327188 0.001187104 -0.005683268 17 8 -0.000981886 0.001541574 0.000066693 18 1 -0.000181095 0.000077611 -0.000246044 19 1 -0.000030031 -0.000011124 -0.000092505 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683268 RMS 0.001640452 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 = 0.005108244 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72863 # 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 -0.522082 -0.357913 1.765198 2 6 0 -0.045442 0.823987 1.304411 3 6 0 1.134027 0.899266 0.420729 4 6 0 1.650656 -0.392617 -0.108227 5 6 0 0.895435 -1.613218 0.244996 6 6 0 -0.048245 -1.614030 1.213661 7 1 0 2.601305 2.195215 -0.442253 8 1 0 -1.320124 -0.401539 2.508588 9 1 0 -0.447339 1.773500 1.662612 10 6 0 1.720108 2.081785 0.171851 11 6 0 2.782385 -0.491258 -0.823531 12 1 0 1.167754 -2.524828 -0.288798 13 1 0 -0.531967 -2.529956 1.546350 14 1 0 3.163832 -1.429157 -1.201384 15 16 0 -1.410652 0.363699 -0.840449 16 8 0 -0.717592 -0.783716 -1.318613 17 8 0 -2.732056 0.526248 -0.350600 18 1 0 3.404723 0.352487 -1.083257 19 1 0 1.364418 3.018677 0.573289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355138 0.000000 3 C 2.476044 1.475705 0.000000 4 C 2.869097 2.520401 1.488511 0.000000 5 C 2.428201 2.819145 2.529898 1.478172 0.000000 6 C 1.451395 2.439707 2.888454 2.474975 1.352348 7 H 4.598570 3.454905 2.139422 2.777082 4.229239 8 H 1.091514 2.139339 3.474781 3.958956 3.391271 9 H 2.135189 1.091515 2.192550 3.497073 3.909289 10 C 3.676724 2.445795 1.343050 2.491172 3.786619 11 C 4.199857 3.775528 2.489744 1.342460 2.441541 12 H 3.430739 3.901887 3.496997 2.193655 1.090930 13 H 2.183063 3.397672 3.975188 3.474145 2.138085 14 H 4.851199 4.653504 3.488971 2.135207 2.696575 15 S 2.845993 2.583813 2.890120 3.237248 3.225590 16 O 3.119203 3.149087 3.047333 2.688233 2.394745 17 O 3.184702 3.169480 3.959885 4.484554 4.253321 18 H 4.902873 4.222192 2.777950 2.140704 3.453227 19 H 4.047332 2.709043 2.137348 3.490462 4.667138 6 7 8 9 10 6 C 0.000000 7 H 4.926714 0.000000 8 H 2.182807 5.552315 0.000000 9 H 3.440377 3.728610 2.491630 0.000000 10 C 4.227469 1.080045 4.568397 2.648630 0.000000 11 C 3.663773 2.719430 5.285986 4.662741 2.956310 12 H 2.136724 4.935324 4.303866 4.989204 4.662422 13 H 1.087928 6.008259 2.465208 4.305857 5.313120 14 H 4.022941 3.745503 5.909801 5.612490 4.036933 15 S 3.160211 4.428184 3.436544 3.029988 3.711905 16 O 2.747701 4.545010 3.893144 3.937016 4.046600 17 O 3.772339 5.589149 3.321038 3.290682 4.744936 18 H 4.589772 2.109980 5.982816 4.939379 2.720974 19 H 4.885456 1.799806 4.759205 2.453479 1.079553 11 12 13 14 15 11 C 0.000000 12 H 2.651109 0.000000 13 H 4.556046 2.501369 0.000000 14 H 1.080708 2.453086 4.735053 0.000000 15 S 4.279346 3.911021 3.852549 4.926511 0.000000 16 O 3.546898 2.765235 3.360331 3.936470 1.423212 17 O 5.627436 4.951909 4.216538 6.269684 1.418620 18 H 1.080124 3.730166 5.542638 1.801732 4.821506 19 H 4.035019 5.613584 5.943943 5.115719 4.092503 16 17 18 19 16 O 0.000000 17 O 2.590583 0.000000 18 H 4.282504 6.182801 0.000000 19 H 4.729932 4.883326 3.743736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825832 0.8880904 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 343.4266404451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.340643738781E-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=1.88D-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 0.000083976 -0.000116517 0.000497444 2 6 0.002242760 -0.000273147 0.002968267 3 6 0.001176732 -0.000414451 0.001574739 4 6 0.001489569 -0.000429300 0.001714755 5 6 0.003084401 -0.000849175 0.003476818 6 6 0.000490678 -0.000243325 0.000653456 7 1 -0.000129175 -0.000015472 -0.000173274 8 1 -0.000064514 -0.000016763 -0.000054215 9 1 0.000284874 -0.000026436 0.000335042 10 6 -0.000265210 -0.000249410 -0.000629807 11 6 -0.000071690 0.000499872 -0.000687326 12 1 0.000451157 -0.000082490 0.000522393 13 1 -0.000023180 0.000001160 -0.000008879 14 1 0.000023414 0.000061997 -0.000074465 15 16 -0.004558873 -0.000448823 -0.004580205 16 8 -0.003097506 0.001083532 -0.005291695 17 8 -0.000913530 0.001464228 0.000070075 18 1 -0.000168763 0.000065291 -0.000221377 19 1 -0.000035119 -0.000010770 -0.000091746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291695 RMS 0.001524193 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 = 0.005226271 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.03187 # 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 -0.521642 -0.358331 1.767555 2 6 0 -0.035340 0.822672 1.317684 3 6 0 1.139332 0.897171 0.427956 4 6 0 1.657177 -0.394495 -0.100202 5 6 0 0.909376 -1.616826 0.260714 6 6 0 -0.045852 -1.615262 1.216756 7 1 0 2.595299 2.194702 -0.451912 8 1 0 -1.323925 -0.402631 2.506234 9 1 0 -0.432623 1.772440 1.680223 10 6 0 1.718948 2.080846 0.169065 11 6 0 2.782248 -0.489180 -0.826727 12 1 0 1.192416 -2.531341 -0.262550 13 1 0 -0.533244 -2.530451 1.546445 14 1 0 3.164978 -1.426100 -1.205637 15 16 0 -1.418404 0.362913 -0.848313 16 8 0 -0.728223 -0.779978 -1.336613 17 8 0 -2.735233 0.531279 -0.350325 18 1 0 3.397083 0.357185 -1.095627 19 1 0 1.362324 3.018342 0.568247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354121 0.000000 3 C 2.475813 1.475473 0.000000 4 C 2.870031 2.521212 1.488461 0.000000 5 C 2.429443 2.821493 2.530026 1.477687 0.000000 6 C 1.452457 2.440045 2.887765 2.474865 1.351473 7 H 4.599928 3.454590 2.139531 2.776277 4.228229 8 H 1.091451 2.138801 3.475106 3.959866 3.391794 9 H 2.134418 1.091480 2.192102 3.497540 3.911917 10 C 3.677635 2.445374 1.343155 2.490709 3.786368 11 C 4.202751 3.776010 2.489050 1.342605 2.441672 12 H 3.432389 3.905627 3.497758 2.192823 1.090988 13 H 2.183376 3.397598 3.974560 3.474435 2.137515 14 H 4.855016 4.654692 3.488475 2.135336 2.697092 15 S 2.857821 2.610705 2.907973 3.254617 3.250825 16 O 3.139479 3.177085 3.068273 2.714304 2.435877 17 O 3.190111 3.186940 3.968861 4.495874 4.274447 18 H 4.905730 4.221643 2.776748 2.140833 3.453269 19 H 4.048406 2.708521 2.137469 3.490160 4.667389 6 7 8 9 10 6 C 0.000000 7 H 4.927064 0.000000 8 H 2.183277 5.554915 0.000000 9 H 3.441064 3.727280 2.491515 0.000000 10 C 4.227693 1.080077 4.570459 2.647257 0.000000 11 C 3.666338 2.716369 5.289307 4.662094 2.954190 12 H 2.135616 4.933500 4.304595 4.993761 4.662167 13 H 1.088034 6.009017 2.464546 4.306146 5.313530 14 H 4.026562 3.742038 5.914028 5.612627 4.034784 15 S 3.172000 4.429717 3.442088 3.058108 3.718780 16 O 2.771827 4.547221 3.907010 3.962767 4.054631 17 O 3.781025 5.584968 3.320227 3.311438 4.744539 18 H 4.592544 2.105635 5.986538 4.937098 2.717828 19 H 4.886083 1.799815 4.761805 2.451652 1.079549 11 12 13 14 15 11 C 0.000000 12 H 2.648827 0.000000 13 H 4.559739 2.500073 0.000000 14 H 1.080683 2.449893 4.740295 0.000000 15 S 4.286257 3.941599 3.858747 4.933117 0.000000 16 O 3.559207 2.812425 3.378490 3.948626 1.421615 17 O 5.631242 4.981342 4.221454 6.274981 1.417878 18 H 1.080122 3.728023 5.546752 1.801688 4.821837 19 H 4.032970 5.614096 5.944674 5.113638 4.097608 16 17 18 19 16 O 0.000000 17 O 2.592344 0.000000 18 H 4.285950 6.179894 0.000000 19 H 4.735622 4.880495 3.740385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747957 0.8820732 0.8295305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9645491992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.426672266514E-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 0.000137201 -0.000130703 0.000474795 2 6 0.002011027 -0.000283653 0.002640239 3 6 0.001129650 -0.000370191 0.001485961 4 6 0.001426631 -0.000385592 0.001613383 5 6 0.002792324 -0.000734481 0.003169621 6 6 0.000536294 -0.000225891 0.000664258 7 1 -0.000118158 -0.000015323 -0.000151801 8 1 -0.000051413 -0.000015313 -0.000046077 9 1 0.000256089 -0.000029660 0.000300693 10 6 -0.000252159 -0.000235450 -0.000547297 11 6 -0.000075633 0.000424091 -0.000607342 12 1 0.000404362 -0.000064181 0.000479256 13 1 -0.000006583 -0.000001956 0.000001880 14 1 0.000015198 0.000054057 -0.000071736 15 16 -0.004267893 -0.000389173 -0.004276183 16 8 -0.002899477 0.000989342 -0.004916054 17 8 -0.000843906 0.001372079 0.000070199 18 1 -0.000155376 0.000052946 -0.000196807 19 1 -0.000038175 -0.000010949 -0.000086990 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916054 RMS 0.001410398 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 = 0.005420816 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.33510 # 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 -0.520888 -0.358889 1.770010 2 6 0 -0.025504 0.821230 1.330474 3 6 0 1.144816 0.895110 0.435328 4 6 0 1.663913 -0.396323 -0.092014 5 6 0 0.923119 -1.620207 0.276260 6 6 0 -0.043038 -1.616496 1.220211 7 1 0 2.589411 2.194179 -0.461082 8 1 0 -1.327239 -0.403728 2.504123 9 1 0 -0.418327 1.771151 1.697341 10 6 0 1.717778 2.079904 0.166471 11 6 0 2.782105 -0.487302 -0.829781 12 1 0 1.216589 -2.537436 -0.236507 13 1 0 -0.533608 -2.531083 1.547155 14 1 0 3.165821 -1.423268 -1.209983 15 16 0 -1.426284 0.362192 -0.856283 16 8 0 -0.739070 -0.776283 -1.354811 17 8 0 -2.738431 0.536383 -0.350025 18 1 0 3.389552 0.361507 -1.107628 19 1 0 1.359926 3.017986 0.563157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353247 0.000000 3 C 2.475572 1.475261 0.000000 4 C 2.870869 2.521912 1.488405 0.000000 5 C 2.430508 2.823450 2.530073 1.477259 0.000000 6 C 1.453339 2.440282 2.887076 2.474761 1.350747 7 H 4.601074 3.454336 2.139623 2.775510 4.227261 8 H 1.091391 2.138338 3.475334 3.960678 3.392242 9 H 2.133745 1.091444 2.191698 3.497922 3.914109 10 C 3.678406 2.445035 1.343245 2.490264 3.786074 11 C 4.205373 3.776457 2.488429 1.342732 2.441850 12 H 3.433804 3.908819 3.498412 2.192109 1.091038 13 H 2.183633 3.397517 3.973923 3.474647 2.137036 14 H 4.858506 4.655776 3.488035 2.135462 2.697669 15 S 2.870038 2.637197 2.926229 3.272426 3.276011 16 O 3.160115 3.204993 3.089851 2.741050 2.476988 17 O 3.195866 3.203934 3.978074 4.507454 4.295353 18 H 4.908290 4.221172 2.775660 2.140936 3.453351 19 H 4.049350 2.708122 2.137572 3.489866 4.667541 6 7 8 9 10 6 C 0.000000 7 H 4.927249 0.000000 8 H 2.183668 5.557131 0.000000 9 H 3.441605 3.726155 2.491408 0.000000 10 C 4.227791 1.080104 4.572217 2.646098 0.000000 11 C 3.668649 2.713560 5.292316 4.661515 2.952263 12 H 2.134671 4.931861 4.305209 4.997663 4.661911 13 H 1.088127 6.009522 2.463996 4.306398 5.313777 14 H 4.029883 3.738853 5.917907 5.612750 4.032824 15 S 3.184400 4.431498 3.448010 3.085797 3.725814 16 O 2.796634 4.549855 3.921238 3.988474 4.063029 17 O 3.790208 5.580907 3.319855 3.331553 4.744157 18 H 4.594999 2.101650 5.989862 4.935067 2.714967 19 H 4.886558 1.799821 4.764067 2.450133 1.079544 11 12 13 14 15 11 C 0.000000 12 H 2.646859 0.000000 13 H 4.562983 2.498935 0.000000 14 H 1.080659 2.447148 4.744980 0.000000 15 S 4.293353 3.971995 3.865802 4.939676 0.000000 16 O 3.571812 2.859523 3.397491 3.960775 1.420182 17 O 5.635106 5.010333 4.227278 6.280124 1.417170 18 H 1.080124 3.726190 5.550327 1.801653 4.822391 19 H 4.031118 5.614510 5.945241 5.111753 4.102563 16 17 18 19 16 O 0.000000 17 O 2.594250 0.000000 18 H 4.289661 6.177113 0.000000 19 H 4.741399 4.877375 3.737350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670657 0.8760260 0.8263930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5022294037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.505731269158E-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=7.38D-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 0.000189445 -0.000139686 0.000456249 2 6 0.001791598 -0.000282990 0.002331495 3 6 0.001066740 -0.000327269 0.001378832 4 6 0.001348408 -0.000344247 0.001498178 5 6 0.002527797 -0.000636567 0.002879755 6 6 0.000582698 -0.000211599 0.000675413 7 1 -0.000106104 -0.000014557 -0.000130159 8 1 -0.000039104 -0.000014275 -0.000038340 9 1 0.000227078 -0.000031057 0.000266328 10 6 -0.000231492 -0.000220255 -0.000457542 11 6 -0.000071233 0.000349579 -0.000520132 12 1 0.000360791 -0.000048928 0.000436385 13 1 0.000008237 -0.000004504 0.000012240 14 1 0.000009508 0.000045749 -0.000065402 15 16 -0.003977693 -0.000323933 -0.003977003 16 8 -0.002729729 0.000903431 -0.004562664 17 8 -0.000776265 0.001271305 0.000068709 18 1 -0.000141467 0.000041229 -0.000173042 19 1 -0.000039211 -0.000011426 -0.000079301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562664 RMS 0.001301493 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 = 0.005631257 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63834 # 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 -0.519773 -0.359569 1.772591 2 6 0 -0.015966 0.819689 1.342746 3 6 0 1.150415 0.893096 0.442749 4 6 0 1.670807 -0.398095 -0.083742 5 6 0 0.936695 -1.623392 0.291630 6 6 0 -0.039732 -1.617748 1.224067 7 1 0 2.583734 2.193665 -0.469627 8 1 0 -1.330013 -0.404848 2.502294 9 1 0 -0.404586 1.769670 1.713800 10 6 0 1.716641 2.078962 0.164145 11 6 0 2.781998 -0.485652 -0.832619 12 1 0 1.240240 -2.543127 -0.210767 13 1 0 -0.533001 -2.531851 1.548567 14 1 0 3.166457 -1.420720 -1.214215 15 16 0 -1.434287 0.361554 -0.864359 16 8 0 -0.750228 -0.772621 -1.373246 17 8 0 -2.741650 0.541521 -0.349703 18 1 0 3.382203 0.365414 -1.119184 19 1 0 1.357308 3.017584 0.558191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352493 0.000000 3 C 2.475313 1.475068 0.000000 4 C 2.871602 2.522513 1.488347 0.000000 5 C 2.431418 2.825075 2.530064 1.476880 0.000000 6 C 1.454075 2.440441 2.886390 2.474644 1.350141 7 H 4.601989 3.454120 2.139700 2.774809 4.226366 8 H 1.091332 2.137935 3.475472 3.961383 3.392617 9 H 2.133162 1.091407 2.191342 3.498231 3.915925 10 C 3.679005 2.444748 1.343321 2.489852 3.785761 11 C 4.207696 3.776867 2.487885 1.342843 2.442034 12 H 3.435008 3.911520 3.498968 2.191503 1.091080 13 H 2.183844 3.397427 3.973284 3.474783 2.136632 14 H 4.861620 4.656748 3.487650 2.135579 2.698237 15 S 2.882683 2.663237 2.944784 3.290599 3.301193 16 O 3.181197 3.232832 3.112056 2.768484 2.518201 17 O 3.202004 3.220421 3.987449 4.519225 4.316060 18 H 4.910537 4.220783 2.774700 2.141019 3.453441 19 H 4.050106 2.707794 2.137658 3.489588 4.667614 6 7 8 9 10 6 C 0.000000 7 H 4.927276 0.000000 8 H 2.183991 5.558957 0.000000 9 H 3.442028 3.725209 2.491318 0.000000 10 C 4.227759 1.080127 4.573659 2.645127 0.000000 11 C 3.670662 2.711053 5.294980 4.661012 2.950553 12 H 2.133870 4.930434 4.305710 5.000962 4.661676 13 H 1.088209 6.009796 2.463528 4.306608 5.313861 14 H 4.032827 3.736008 5.921375 5.612861 4.031082 15 S 3.197490 4.433614 3.454359 3.112872 3.733049 16 O 2.822247 4.553096 3.935889 4.014045 4.071921 17 O 3.799941 5.577067 3.319973 3.350860 4.743851 18 H 4.597108 2.098088 5.992778 4.933305 2.712429 19 H 4.886861 1.799827 4.765949 2.448875 1.079539 11 12 13 14 15 11 C 0.000000 12 H 2.645170 0.000000 13 H 4.565764 2.497953 0.000000 14 H 1.080638 2.444794 4.749060 0.000000 15 S 4.300677 4.002181 3.873800 4.946286 0.000000 16 O 3.584864 2.906547 3.417466 3.973128 1.418892 17 O 5.639058 5.038830 4.234050 6.285181 1.416495 18 H 1.080129 3.724626 5.553365 1.801626 4.823227 19 H 4.029485 5.614847 5.945615 5.110087 4.107450 16 17 18 19 16 O 0.000000 17 O 2.596222 0.000000 18 H 4.293793 6.174519 0.000000 19 H 4.747400 4.874076 3.734674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593958 0.8699467 0.8231666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0391630603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.578192975519E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=3.03D-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 0.000238626 -0.000145574 0.000442704 2 6 0.001586324 -0.000274381 0.002043923 3 6 0.000993585 -0.000287472 0.001261518 4 6 0.001260510 -0.000305903 0.001376013 5 6 0.002287750 -0.000552238 0.002607668 6 6 0.000626616 -0.000199911 0.000687578 7 1 -0.000093362 -0.000013420 -0.000109138 8 1 -0.000027696 -0.000013590 -0.000030752 9 1 0.000198692 -0.000030928 0.000232871 10 6 -0.000203503 -0.000204572 -0.000365754 11 6 -0.000058677 0.000280098 -0.000430363 12 1 0.000320794 -0.000036409 0.000394749 13 1 0.000021380 -0.000006666 0.000022246 14 1 0.000006221 0.000037645 -0.000056729 15 16 -0.003696014 -0.000257182 -0.003690049 16 8 -0.002583199 0.000825011 -0.004232994 17 8 -0.000712277 0.001166868 0.000066730 18 1 -0.000127378 0.000030610 -0.000150461 19 1 -0.000038393 -0.000011986 -0.000069761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232994 RMS 0.001198878 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 = 0.005815337 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.94156 # 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 -0.518258 -0.360361 1.775335 2 6 0 -0.006760 0.818072 1.354458 3 6 0 1.156073 0.891138 0.450137 4 6 0 1.677808 -0.399809 -0.075455 5 6 0 0.950121 -1.626403 0.306809 6 6 0 -0.035874 -1.619033 1.228368 7 1 0 2.578371 2.193172 -0.477427 8 1 0 -1.332194 -0.406006 2.500805 9 1 0 -0.391526 1.768036 1.729440 10 6 0 1.715591 2.078019 0.162155 11 6 0 2.781973 -0.484245 -0.835172 12 1 0 1.263330 -2.548426 -0.185430 13 1 0 -0.531363 -2.532761 1.550780 14 1 0 3.166995 -1.418494 -1.218153 15 16 0 -1.442406 0.361021 -0.872541 16 8 0 -0.761780 -0.768986 -1.391948 17 8 0 -2.744889 0.546659 -0.349355 18 1 0 3.375109 0.368886 -1.130214 19 1 0 1.354569 3.017116 0.553504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351840 0.000000 3 C 2.475032 1.474896 0.000000 4 C 2.872226 2.523025 1.488287 0.000000 5 C 2.432193 2.826420 2.530014 1.476545 0.000000 6 C 1.454689 2.440538 2.885713 2.474503 1.349633 7 H 4.602670 3.453925 2.139765 2.774193 4.225562 8 H 1.091276 2.137582 3.475529 3.961978 3.392926 9 H 2.132660 1.091369 2.191034 3.498477 3.917411 10 C 3.679419 2.444493 1.343384 2.489482 3.785447 11 C 4.209705 3.777240 2.487418 1.342937 2.442198 12 H 3.436027 3.913783 3.499435 2.190990 1.091112 13 H 2.184014 3.397328 3.972649 3.474847 2.136292 14 H 4.864330 4.657604 3.487320 2.135686 2.698753 15 S 2.895805 2.688773 2.963545 3.309070 3.326395 16 O 3.202805 3.260607 3.134876 2.796611 2.559598 17 O 3.208564 3.236356 3.996919 4.531123 4.336571 18 H 4.912466 4.220474 2.773874 2.141084 3.453518 19 H 4.050642 2.707497 2.137725 3.489334 4.667623 6 7 8 9 10 6 C 0.000000 7 H 4.927160 0.000000 8 H 2.184256 5.560405 0.000000 9 H 3.442353 3.724418 2.491249 0.000000 10 C 4.227603 1.080146 4.574785 2.644317 0.000000 11 C 3.672357 2.708873 5.297286 4.660590 2.949072 12 H 2.133197 4.929233 4.306108 5.003710 4.661474 13 H 1.088283 6.009867 2.463121 4.306777 5.313791 14 H 4.035350 3.733535 5.924397 5.612963 4.029569 15 S 3.211349 4.436163 3.461204 3.139163 3.740538 16 O 2.848784 4.557119 3.951031 4.039385 4.081426 17 O 3.810275 5.573554 3.320646 3.369193 4.743689 18 H 4.598862 2.094980 5.995287 4.931813 2.710231 19 H 4.886988 1.799831 4.767436 2.447831 1.079534 11 12 13 14 15 11 C 0.000000 12 H 2.643726 0.000000 13 H 4.568083 2.497117 0.000000 14 H 1.080619 2.442785 4.752519 0.000000 15 S 4.308278 4.032122 3.882841 4.953050 0.000000 16 O 3.598509 2.953500 3.438552 3.985892 1.417728 17 O 5.643137 5.066779 4.241820 6.290231 1.415855 18 H 1.080135 3.723296 5.555881 1.801603 4.824408 19 H 4.028080 5.615123 5.945792 5.108649 4.112362 16 17 18 19 16 O 0.000000 17 O 2.598200 0.000000 18 H 4.298501 6.172173 0.000000 19 H 4.753765 4.870715 3.732373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517909 0.8638320 0.8198381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5748501785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.644491360339E-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=4.83D-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 0.000283104 -0.000149724 0.000434084 2 6 0.001396151 -0.000260347 0.001778594 3 6 0.000914751 -0.000251758 0.001140586 4 6 0.001167356 -0.000270822 0.001252251 5 6 0.002069201 -0.000478994 0.002353047 6 6 0.000665396 -0.000190335 0.000700375 7 1 -0.000080240 -0.000012119 -0.000089307 8 1 -0.000017291 -0.000013198 -0.000023243 9 1 0.000171519 -0.000029579 0.000200973 10 6 -0.000169158 -0.000188898 -0.000276136 11 6 -0.000039067 0.000218044 -0.000341862 12 1 0.000284402 -0.000026330 0.000354858 13 1 0.000032873 -0.000008538 0.000031786 14 1 0.000005005 0.000030160 -0.000046832 15 16 -0.003427807 -0.000192530 -0.003419807 16 8 -0.002454273 0.000753421 -0.003925710 17 8 -0.000652574 0.001062626 0.000064942 18 1 -0.000113348 0.000021376 -0.000129283 19 1 -0.000035999 -0.000012453 -0.000059318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925710 RMS 0.001103250 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 = 0.005942852 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24479 # 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 -0.516308 -0.361261 1.778282 2 6 0 0.002077 0.816400 1.365568 3 6 0 1.161739 0.889243 0.457417 4 6 0 1.684866 -0.401462 -0.067218 5 6 0 0.963392 -1.629255 0.321766 6 6 0 -0.031416 -1.620362 1.233158 7 1 0 2.573427 2.192701 -0.484373 8 1 0 -1.333729 -0.407220 2.499721 9 1 0 -0.379266 1.766287 1.744111 10 6 0 1.714686 2.077074 0.160559 11 6 0 2.782083 -0.483084 -0.837379 12 1 0 1.285814 -2.553342 -0.160606 13 1 0 -0.528639 -2.533819 1.553886 14 1 0 3.167550 -1.416605 -1.221643 15 16 0 -1.450642 0.360604 -0.880833 16 8 0 -0.773788 -0.765379 -1.410931 17 8 0 -2.748150 0.551767 -0.348979 18 1 0 3.368350 0.371921 -1.140635 19 1 0 1.351818 3.016570 0.549221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351274 0.000000 3 C 2.474730 1.474741 0.000000 4 C 2.872743 2.523459 1.488228 0.000000 5 C 2.432851 2.827522 2.529936 1.476249 0.000000 6 C 1.455203 2.440587 2.885049 2.474332 1.349206 7 H 4.603129 3.453742 2.139822 2.773669 4.224858 8 H 1.091221 2.137271 3.475512 3.962465 3.393174 9 H 2.132231 1.091330 2.190773 3.498670 3.918610 10 C 3.679652 2.444253 1.343435 2.489158 3.785142 11 C 4.211402 3.777575 2.487025 1.343017 2.442327 12 H 3.436881 3.915655 3.499820 2.190560 1.091135 13 H 2.184151 3.397218 3.972024 3.474843 2.136004 14 H 4.866633 4.658347 3.487041 2.135782 2.699193 15 S 2.909460 2.713754 2.982433 3.327780 3.351618 16 O 3.225009 3.288303 3.158285 2.825416 2.601215 17 O 3.215583 3.251685 4.006420 4.543090 4.356869 18 H 4.914082 4.220238 2.773179 2.141136 3.453569 19 H 4.050954 2.707207 2.137774 3.489106 4.667580 6 7 8 9 10 6 C 0.000000 7 H 4.926923 0.000000 8 H 2.184471 5.561500 0.000000 9 H 3.442595 3.723758 2.491200 0.000000 10 C 4.227336 1.080159 4.575612 2.643646 0.000000 11 C 3.673731 2.707023 5.299236 4.660246 2.947817 12 H 2.132633 4.928255 4.306412 5.005960 4.661312 13 H 1.088348 6.009768 2.462762 4.306902 5.313586 14 H 4.037443 3.731439 5.926966 5.613056 4.028286 15 S 3.226048 4.439245 3.468626 3.164509 3.748341 16 O 2.876338 4.562083 3.966738 4.064390 4.091652 17 O 3.821250 5.570474 3.321947 3.386398 4.743743 18 H 4.600270 2.092324 5.997399 4.930582 2.708368 19 H 4.886946 1.799835 4.768538 2.446962 1.079530 11 12 13 14 15 11 C 0.000000 12 H 2.642501 0.000000 13 H 4.569961 2.496419 0.000000 14 H 1.080604 2.441086 4.755370 0.000000 15 S 4.316209 4.061773 3.893023 4.960072 0.000000 16 O 3.612876 3.000348 3.460870 3.999259 1.416676 17 O 5.647383 5.094120 4.250643 6.295358 1.415252 18 H 1.080142 3.722174 5.557904 1.801585 4.826003 19 H 4.026897 5.615348 5.945779 5.107434 4.117401 16 17 18 19 16 O 0.000000 17 O 2.600138 0.000000 18 H 4.303930 6.170140 0.000000 19 H 4.760624 4.867418 3.730440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442584 0.8576793 0.8163943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089260086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.705088646032E-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=6.54D-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 0.000321707 -0.000152892 0.000429588 2 6 0.001221581 -0.000242843 0.001536201 3 6 0.000833899 -0.000220478 0.001021048 4 6 0.001072336 -0.000239054 0.001130885 5 6 0.001869613 -0.000414994 0.002115368 6 6 0.000696978 -0.000182340 0.000712664 7 1 -0.000067060 -0.000010802 -0.000071054 8 1 -0.000007987 -0.000013042 -0.000015857 9 1 0.000145999 -0.000027326 0.000171118 10 6 -0.000129988 -0.000173519 -0.000191856 11 6 -0.000014081 0.000164640 -0.000257651 12 1 0.000251495 -0.000018368 0.000317004 13 1 0.000042703 -0.000010137 0.000040657 14 1 0.000005415 0.000023549 -0.000036612 15 16 -0.003175990 -0.000132780 -0.003168705 16 8 -0.002337512 0.000687993 -0.003638063 17 8 -0.000597174 0.000961437 0.000063650 18 1 -0.000099570 0.000013667 -0.000109655 19 1 -0.000032364 -0.000012711 -0.000048729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638063 RMS 0.001014818 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 = 0.005996012 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.54800 # 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 -0.513901 -0.362265 1.781473 2 6 0 0.010510 0.814691 1.376037 3 6 0 1.167367 0.887415 0.464529 4 6 0 1.691936 -0.403050 -0.059090 5 6 0 0.976496 -1.631959 0.336461 6 6 0 -0.026326 -1.621746 1.238476 7 1 0 2.569011 2.192248 -0.490379 8 1 0 -1.334573 -0.408504 2.499112 9 1 0 -0.367910 1.764461 1.757681 10 6 0 1.713988 2.076124 0.159401 11 6 0 2.782378 -0.482162 -0.839189 12 1 0 1.307640 -2.557886 -0.136410 13 1 0 -0.524789 -2.535031 1.557970 14 1 0 3.168232 -1.415049 -1.224566 15 16 0 -1.458993 0.360315 -0.889241 16 8 0 -0.786297 -0.761800 -1.430189 17 8 0 -2.751433 0.556817 -0.348569 18 1 0 3.362003 0.374531 -1.150363 19 1 0 1.349168 3.015941 0.545446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350782 0.000000 3 C 2.474410 1.474603 0.000000 4 C 2.873160 2.523822 1.488170 0.000000 5 C 2.433406 2.828417 2.529838 1.475985 0.000000 6 C 1.455633 2.440596 2.884405 2.474131 1.348847 7 H 4.603389 3.453563 2.139870 2.773236 4.224254 8 H 1.091168 2.136996 3.475434 3.962850 3.393367 9 H 2.131864 1.091291 2.190554 3.498818 3.919561 10 C 3.679721 2.444024 1.343475 2.488880 3.784854 11 C 4.212801 3.777870 2.486701 1.343084 2.442415 12 H 3.437591 3.917183 3.500130 2.190201 1.091148 13 H 2.184257 3.397099 3.971415 3.474780 2.135762 14 H 4.868544 4.658979 3.486810 2.135867 2.699548 15 S 2.923702 2.738135 3.001382 3.346674 3.376848 16 O 3.247860 3.315891 3.182242 2.854865 2.643042 17 O 3.223095 3.266358 4.015895 4.555070 4.376923 18 H 4.915400 4.220065 2.772608 2.141176 3.453591 19 H 4.051057 2.706915 2.137807 3.488904 4.667497 6 7 8 9 10 6 C 0.000000 7 H 4.926588 0.000000 8 H 2.184644 5.562278 0.000000 9 H 3.442768 3.723208 2.491171 0.000000 10 C 4.226977 1.080169 4.576171 2.643091 0.000000 11 C 3.674801 2.705488 5.300845 4.659974 2.946772 12 H 2.132167 4.927487 4.306635 5.007767 4.661188 13 H 1.088407 6.009534 2.462441 4.306986 5.313272 14 H 4.039121 3.729703 5.929094 5.613143 4.027217 15 S 3.241647 4.442959 3.476708 3.188775 3.756522 16 O 2.904967 4.568121 3.983068 4.088955 4.102686 17 O 3.832891 5.567932 3.323947 3.402334 4.744081 18 H 4.601353 2.090098 5.999137 4.929592 2.706817 19 H 4.886759 1.799839 4.769287 2.446236 1.079528 11 12 13 14 15 11 C 0.000000 12 H 2.641473 0.000000 13 H 4.571432 2.495845 0.000000 14 H 1.080591 2.439664 4.757653 0.000000 15 S 4.324523 4.091077 3.904434 4.967451 0.000000 16 O 3.628074 3.047026 3.484513 4.013392 1.415728 17 O 5.651835 5.120787 4.260558 6.300639 1.414687 18 H 1.080148 3.721234 5.559476 1.801569 4.828084 19 H 4.025920 5.615532 5.945604 5.106428 4.122674 16 17 18 19 16 O 0.000000 17 O 2.602001 0.000000 18 H 4.310214 6.168485 0.000000 19 H 4.768088 4.864306 3.728850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368085 0.8514879 0.8128240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6412418202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.760451320974E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=6.30D-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 0.000353683 -0.000155307 0.000427963 2 6 0.001062905 -0.000223425 0.001317218 3 6 0.000753894 -0.000193529 0.000906553 4 6 0.000978047 -0.000210490 0.001014746 5 6 0.001686941 -0.000358873 0.001894193 6 6 0.000719896 -0.000175375 0.000722853 7 1 -0.000054164 -0.000009552 -0.000054621 8 1 0.000000157 -0.000013054 -0.000008720 9 1 0.000122482 -0.000024495 0.000143674 10 6 -0.000087921 -0.000158585 -0.000115116 11 6 0.000014317 0.000120186 -0.000180024 12 1 0.000221895 -0.000012272 0.000281368 13 1 0.000050851 -0.000011433 0.000048600 14 1 0.000006976 0.000017930 -0.000026738 15 16 -0.002941998 -0.000079788 -0.002937733 16 8 -0.002228123 0.000627982 -0.003366854 17 8 -0.000545770 0.000865284 0.000062881 18 1 -0.000086217 0.000007502 -0.000091694 19 1 -0.000027852 -0.000012705 -0.000038549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366854 RMS 0.000933445 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 = 0.005964305 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85121 # 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 -0.511020 -0.363374 1.784944 2 6 0 0.018512 0.812961 1.385836 3 6 0 1.172917 0.885658 0.471421 4 6 0 1.698977 -0.404572 -0.051122 5 6 0 0.989408 -1.634519 0.350847 6 6 0 -0.020592 -1.623194 1.244347 7 1 0 2.565220 2.191802 -0.495381 8 1 0 -1.334690 -0.409872 2.499044 9 1 0 -0.357537 1.762594 1.770045 10 6 0 1.713555 2.075168 0.158716 11 6 0 2.782905 -0.481464 -0.840560 12 1 0 1.328754 -2.562067 -0.112960 13 1 0 -0.519792 -2.536401 1.563091 14 1 0 3.169142 -1.413809 -1.226835 15 16 0 -1.467461 0.360157 -0.897774 16 8 0 -0.799326 -0.758255 -1.449693 17 8 0 -2.754735 0.561788 -0.348118 18 1 0 3.356146 0.376741 -1.159321 19 1 0 1.346727 3.015228 0.542252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350354 0.000000 3 C 2.474079 1.474480 0.000000 4 C 2.873486 2.524123 1.488113 0.000000 5 C 2.433871 2.829135 2.529725 1.475751 0.000000 6 C 1.455992 2.440574 2.883785 2.473904 1.348544 7 H 4.603483 3.453390 2.139913 2.772886 4.223745 8 H 1.091116 2.136752 3.475305 3.963144 3.393515 9 H 2.131553 1.091252 2.190372 3.498929 3.920301 10 C 3.679652 2.443801 1.343506 2.488644 3.784585 11 C 4.213924 3.778127 2.486439 1.343140 2.442462 12 H 3.438177 3.918411 3.500370 2.189903 1.091154 13 H 2.184340 3.396972 3.970830 3.474668 2.135558 14 H 4.870094 4.659509 3.486622 2.135941 2.699821 15 S 2.938581 2.761887 3.020338 3.365704 3.402057 16 O 3.271380 3.343322 3.206691 2.884894 2.685023 17 O 3.231120 3.280332 4.025293 4.567013 4.396694 18 H 4.916446 4.219942 2.772148 2.141206 3.453582 19 H 4.050983 2.706616 2.137826 3.488725 4.667383 6 7 8 9 10 6 C 0.000000 7 H 4.926183 0.000000 8 H 2.184781 5.562786 0.000000 9 H 3.442884 3.722752 2.491159 0.000000 10 C 4.226552 1.080175 4.576501 2.642633 0.000000 11 C 3.675593 2.704235 5.302138 4.659767 2.945917 12 H 2.131783 4.926902 4.306790 5.009189 4.661097 13 H 1.088459 6.009202 2.462152 4.307030 5.312878 14 H 4.040419 3.728294 5.930815 5.613224 4.026343 15 S 3.258190 4.447399 3.485534 3.211856 3.765143 16 O 2.934689 4.575338 4.000063 4.112976 4.114588 17 O 3.845209 5.566017 3.326707 3.416886 4.744767 18 H 4.602143 2.088260 6.000528 4.928815 2.705545 19 H 4.886457 1.799843 4.769732 2.445626 1.079526 11 12 13 14 15 11 C 0.000000 12 H 2.640618 0.000000 13 H 4.572538 2.495381 0.000000 14 H 1.080580 2.438492 4.759426 0.000000 15 S 4.333268 4.119970 3.917139 4.975272 0.000000 16 O 3.644178 3.093432 3.509531 4.028419 1.414873 17 O 5.656529 5.146713 4.271587 6.306143 1.414160 18 H 1.080153 3.720455 5.560649 1.801554 4.830722 19 H 4.025125 5.615679 5.945300 5.105608 4.128285 16 17 18 19 16 O 0.000000 17 O 2.603767 0.000000 18 H 4.317463 6.167265 0.000000 19 H 4.776250 4.861493 3.727563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294536 0.8452604 0.8091175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1719007136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.811032614916E-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 0.000378658 -0.000156834 0.000427733 2 6 0.000920271 -0.000203344 0.001121889 3 6 0.000676927 -0.000170532 0.000799617 4 6 0.000886517 -0.000184938 0.000905685 5 6 0.001519567 -0.000309655 0.001689286 6 6 0.000733270 -0.000168890 0.000729164 7 1 -0.000041898 -0.000008409 -0.000040146 8 1 0.000007121 -0.000013153 -0.000001983 9 1 0.000101249 -0.000021413 0.000118911 10 6 -0.000045060 -0.000144178 -0.000047272 11 6 0.000044099 0.000084332 -0.000110587 12 1 0.000195396 -0.000007778 0.000248108 13 1 0.000057321 -0.000012376 0.000055360 14 1 0.000009239 0.000013321 -0.000017657 15 16 -0.002726260 -0.000034454 -0.002726859 16 8 -0.002122203 0.000572549 -0.003109119 17 8 -0.000497920 0.000775393 0.000062487 18 1 -0.000073468 0.000002786 -0.000075490 19 1 -0.000022827 -0.000012427 -0.000029127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109119 RMS 0.000858768 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 = 0.005851560 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.15442 # 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 -0.507660 -0.364586 1.788728 2 6 0 0.026064 0.811224 1.394950 3 6 0 1.178360 0.883971 0.478058 4 6 0 1.705954 -0.406026 -0.043355 5 6 0 1.002098 -1.636943 0.364874 6 6 0 -0.014218 -1.624710 1.250782 7 1 0 2.562134 2.191354 -0.499339 8 1 0 -1.334061 -0.411335 2.499572 9 1 0 -0.348199 1.760715 1.781138 10 6 0 1.713441 2.074204 0.158522 11 6 0 2.783705 -0.480967 -0.841468 12 1 0 1.349105 -2.565897 -0.090368 13 1 0 -0.513659 -2.537928 1.569277 14 1 0 3.170365 -1.412855 -1.228397 15 16 0 -1.476051 0.360132 -0.906445 16 8 0 -0.812872 -0.754754 -1.469390 17 8 0 -2.758052 0.566661 -0.347621 18 1 0 3.350845 0.378586 -1.167445 19 1 0 1.344595 3.014438 0.539690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349982 0.000000 3 C 2.473744 1.474370 0.000000 4 C 2.873732 2.524371 1.488059 0.000000 5 C 2.434260 2.829703 2.529602 1.475541 0.000000 6 C 1.456291 2.440529 2.883197 2.473656 1.348288 7 H 4.603446 3.453222 2.139950 2.772607 4.223320 8 H 1.091065 2.136534 3.475139 3.963357 3.393624 9 H 2.131288 1.091214 2.190223 3.499012 3.920865 10 C 3.679478 2.443587 1.343529 2.488444 3.784337 11 C 4.214802 3.778347 2.486230 1.343185 2.442471 12 H 3.438655 3.919382 3.500550 2.189656 1.091153 13 H 2.184401 3.396838 3.970274 3.474517 2.135387 14 H 4.871322 4.659947 3.486471 2.136007 2.700021 15 S 2.954141 2.785004 3.039268 3.384831 3.427212 16 O 3.295560 3.370540 3.231560 2.915420 2.727067 17 O 3.239671 3.293579 4.034571 4.578870 4.416134 18 H 4.917247 4.219859 2.771784 2.141228 3.453545 19 H 4.050771 2.706316 2.137832 3.488567 4.667249 6 7 8 9 10 6 C 0.000000 7 H 4.925734 0.000000 8 H 2.184889 5.563073 0.000000 9 H 3.442953 3.722373 2.491159 0.000000 10 C 4.226086 1.080178 4.576646 2.642256 0.000000 11 C 3.676144 2.703229 5.303149 4.659616 2.945224 12 H 2.131471 4.926472 4.306891 5.010284 4.661032 13 H 1.088507 6.008808 2.461890 4.307040 5.312435 14 H 4.041384 3.727169 5.932171 5.613300 4.025637 15 S 3.275696 4.452645 3.495178 3.233695 3.774263 16 O 2.965469 4.583799 4.017740 4.136356 4.127392 17 O 3.858189 5.564802 3.330275 3.429981 4.745852 18 H 4.602680 2.086758 6.001610 4.928219 2.704515 19 H 4.886074 1.799847 4.769932 2.445110 1.079526 11 12 13 14 15 11 C 0.000000 12 H 2.639916 0.000000 13 H 4.573334 2.495014 0.000000 14 H 1.080572 2.437540 4.760757 0.000000 15 S 4.342486 4.148389 3.931176 4.983605 0.000000 16 O 3.661231 3.139440 3.535920 4.044422 1.414102 17 O 5.661491 5.171831 4.283721 6.311923 1.413671 18 H 1.080157 3.719816 5.561482 1.801540 4.833982 19 H 4.024487 5.615793 5.944907 5.104948 4.134331 16 17 18 19 16 O 0.000000 17 O 2.605423 0.000000 18 H 4.325756 6.166531 0.000000 19 H 4.785173 4.859079 3.726535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222077 0.8390024 0.8052678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7012502973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.857260128379E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=5.75D-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 0.000396619 -0.000157157 0.000427457 2 6 0.000793667 -0.000183596 0.000950167 3 6 0.000604629 -0.000150955 0.000701819 4 6 0.000799286 -0.000162181 0.000804875 5 6 0.001366270 -0.000266564 0.001500541 6 6 0.000736809 -0.000162378 0.000730011 7 1 -0.000030594 -0.000007382 -0.000027661 8 1 0.000012919 -0.000013264 0.000004190 9 1 0.000082504 -0.000018381 0.000097009 10 6 -0.000003465 -0.000130363 0.000011022 11 6 0.000073356 0.000056270 -0.000050342 12 1 0.000171774 -0.000004618 0.000217360 13 1 0.000062133 -0.000012913 0.000060704 14 1 0.000011800 0.000009669 -0.000009664 15 16 -0.002528468 0.000003149 -0.002535310 16 8 -0.002016956 0.000520791 -0.002862581 17 8 -0.000453165 0.000692395 0.000062184 18 1 -0.000061495 -0.000000617 -0.000061096 19 1 -0.000017623 -0.000011905 -0.000020686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862581 RMS 0.000790292 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 = 0.005670589 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45762 # 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 -0.503829 -0.365897 1.792844 2 6 0 0.033164 0.809490 1.403384 3 6 0 1.183674 0.882355 0.484419 4 6 0 1.712837 -0.407412 -0.035824 5 6 0 1.014537 -1.639233 0.378496 6 6 0 -0.007229 -1.626293 1.257771 7 1 0 2.559810 2.190894 -0.502244 8 1 0 -1.332679 -0.412900 2.500737 9 1 0 -0.339908 1.758851 1.790938 10 6 0 1.713687 2.073235 0.158828 11 6 0 2.784809 -0.480645 -0.841900 12 1 0 1.368652 -2.569389 -0.068732 13 1 0 -0.506429 -2.539604 1.576520 14 1 0 3.171965 -1.412150 -1.229234 15 16 0 -1.484766 0.360237 -0.915267 16 8 0 -0.826910 -0.751311 -1.489209 17 8 0 -2.761378 0.571424 -0.347073 18 1 0 3.346153 0.380106 -1.174692 19 1 0 1.342856 3.013580 0.537791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349658 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873910 2.524574 1.488007 0.000000 5 C 2.434584 2.830147 2.529473 1.475354 0.000000 6 C 1.456541 2.440466 2.882644 2.473396 1.348072 7 H 4.603314 3.453062 2.139984 2.772383 4.222967 8 H 1.091015 2.136340 3.474947 3.963501 3.393703 9 H 2.131063 1.091177 2.190100 3.499074 3.921287 10 C 3.679232 2.443384 1.343547 2.488272 3.784109 11 C 4.215470 3.778531 2.486066 1.343222 2.442450 12 H 3.439045 3.920138 3.500676 2.189450 1.091147 13 H 2.184446 3.396700 3.969753 3.474340 2.135244 14 H 4.872275 4.660304 3.486353 2.136066 2.700159 15 S 2.970417 2.807505 3.058153 3.404023 3.452278 16 O 3.320361 3.397488 3.256766 2.946339 2.769053 17 O 3.248744 3.306091 4.043698 4.590599 4.435198 18 H 4.917840 4.219804 2.771501 2.141244 3.453485 19 H 4.050465 2.706022 2.137828 3.488424 4.667102 6 7 8 9 10 6 C 0.000000 7 H 4.925268 0.000000 8 H 2.184972 5.563192 0.000000 9 H 3.442984 3.722057 2.491166 0.000000 10 C 4.225604 1.080178 4.576652 2.641944 0.000000 11 C 3.676494 2.702427 5.303916 4.659510 2.944666 12 H 2.131218 4.926164 4.306949 5.011109 4.660986 13 H 1.088549 6.008386 2.461654 4.307020 5.311972 14 H 4.042070 3.726282 5.933212 5.613371 4.025071 15 S 3.294163 4.458755 3.505703 3.254284 3.783932 16 O 2.997227 4.593534 4.036087 4.159020 4.141101 17 O 3.871797 5.564333 3.334681 3.441597 4.747376 18 H 4.603008 2.085540 6.002425 4.927773 2.703684 19 H 4.885644 1.799850 4.769948 2.444671 1.079526 11 12 13 14 15 11 C 0.000000 12 H 2.639346 0.000000 13 H 4.573874 2.494728 0.000000 14 H 1.080564 2.436782 4.761721 0.000000 15 S 4.352211 4.176281 3.946546 4.992502 0.000000 16 O 3.679238 3.184911 3.563621 4.061440 1.413408 17 O 5.666736 5.196087 4.296918 6.318016 1.413217 18 H 1.080161 3.719298 5.562038 1.801526 4.837921 19 H 4.023976 5.615877 5.944465 5.104420 4.140900 16 17 18 19 16 O 0.000000 17 O 2.606965 0.000000 18 H 4.335145 6.166319 0.000000 19 H 4.794895 4.857144 3.725719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150850 0.8327228 0.8012706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2298353836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -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) = -0.899528092691E-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=5.89D-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 0.000407823 -0.000155911 0.000425879 2 6 0.000682882 -0.000164930 0.000801652 3 6 0.000538185 -0.000134220 0.000614061 4 6 0.000717544 -0.000141994 0.000712913 5 6 0.001226065 -0.000228988 0.001327953 6 6 0.000730788 -0.000155439 0.000724152 7 1 -0.000020519 -0.000006465 -0.000017124 8 1 0.000017594 -0.000013313 0.000009646 9 1 0.000066353 -0.000015635 0.000078045 10 6 0.000035017 -0.000117222 0.000059622 11 6 0.000100448 0.000035019 0.000000270 12 1 0.000150791 -0.000002515 0.000189240 13 1 0.000065346 -0.000013017 0.000064484 14 1 0.000014326 0.000006868 -0.000002903 15 16 -0.002347824 0.000033536 -0.002361832 16 8 -0.001910700 0.000471873 -0.002625874 17 8 -0.000411122 0.000616453 0.000061661 18 1 -0.000050462 -0.000002912 -0.000048528 19 1 -0.000012535 -0.000011189 -0.000013317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625874 RMS 0.000727478 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 = 0.005445575 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76082 # 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 -0.499541 -0.367303 1.797305 2 6 0 0.039827 0.807768 1.411165 3 6 0 1.188850 0.880807 0.490497 4 6 0 1.719604 -0.408730 -0.028550 5 6 0 1.026699 -1.641395 0.391675 6 6 0 0.000332 -1.627938 1.265285 7 1 0 2.558276 2.190418 -0.504115 8 1 0 -1.330555 -0.414568 2.502563 9 1 0 -0.332637 1.757018 1.799474 10 6 0 1.714319 2.072261 0.159630 11 6 0 2.786238 -0.480469 -0.841860 12 1 0 1.387366 -2.572563 -0.048125 13 1 0 -0.498171 -2.541417 1.584774 14 1 0 3.173982 -1.411654 -1.229355 15 16 0 -1.493615 0.360466 -0.924260 16 8 0 -0.841400 -0.747945 -1.509062 17 8 0 -2.764706 0.576064 -0.346471 18 1 0 3.342108 0.381343 -1.181042 19 1 0 1.341571 3.012664 0.536565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473093 1.474184 0.000000 4 C 2.874034 2.524738 1.487957 0.000000 5 C 2.434854 2.830491 2.529341 1.475185 0.000000 6 C 1.456749 2.440391 2.882130 2.473131 1.347889 7 H 4.603120 3.452912 2.140014 2.772202 4.222672 8 H 1.090966 2.136165 3.474738 3.963589 3.393758 9 H 2.130869 1.091141 2.189998 3.499119 3.921595 10 C 3.678944 2.443195 1.343559 2.488123 3.783901 11 C 4.215963 3.778684 2.485940 1.343253 2.442404 12 H 3.439361 3.920718 3.500756 2.189278 1.091136 13 H 2.184478 3.396561 3.969269 3.474147 2.135123 14 H 4.872999 4.660592 3.486262 2.136119 2.700249 15 S 2.987432 2.829441 3.076997 3.423264 3.477228 16 O 3.345717 3.424111 3.282223 2.977537 2.810845 17 O 3.258327 3.317888 4.052652 4.602166 4.453845 18 H 4.918260 4.219767 2.771286 2.141254 3.453408 19 H 4.050104 2.705740 2.137817 3.488295 4.666948 6 7 8 9 10 6 C 0.000000 7 H 4.924804 0.000000 8 H 2.185036 5.563189 0.000000 9 H 3.442987 3.721793 2.491177 0.000000 10 C 4.225127 1.080177 4.576561 2.641684 0.000000 11 C 3.676686 2.701791 5.304479 4.659440 2.944218 12 H 2.131015 4.925946 4.306976 5.011717 4.660950 13 H 1.088587 6.007960 2.461440 4.306976 5.311513 14 H 4.042532 3.725586 5.933991 5.613437 4.024620 15 S 3.313568 4.465766 3.517155 3.273676 3.794193 16 O 3.029836 4.604530 4.055065 4.180921 4.155694 17 O 3.885977 5.564632 3.339931 3.451767 4.749358 18 H 4.603172 2.084556 6.003015 4.927445 2.703017 19 H 4.885197 1.799854 4.769835 2.444291 1.079527 11 12 13 14 15 11 C 0.000000 12 H 2.638886 0.000000 13 H 4.574211 2.494509 0.000000 14 H 1.080558 2.436188 4.762394 0.000000 15 S 4.362466 4.203608 3.963216 5.001996 0.000000 16 O 3.698170 3.229701 3.592516 4.079466 1.412782 17 O 5.672270 5.219441 4.311099 6.324439 1.412796 18 H 1.080164 3.718882 5.562374 1.801511 4.842581 19 H 4.023568 5.615935 5.944006 5.103998 4.148066 16 17 18 19 16 O 0.000000 17 O 2.608394 0.000000 18 H 4.345645 6.166652 0.000000 19 H 4.805428 4.855747 3.725073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080985 0.8264323 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 338.7583245131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.938193932643E-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=9.79D-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=5.14D-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 0.000412768 -0.000152836 0.000422083 2 6 0.000587443 -0.000147828 0.000675488 3 6 0.000478324 -0.000119749 0.000536678 4 6 0.000642175 -0.000124135 0.000630038 5 6 0.001098156 -0.000196376 0.001171410 6 6 0.000715908 -0.000147804 0.000710902 7 1 -0.000011877 -0.000005649 -0.000008463 8 1 0.000021227 -0.000013245 0.000014291 9 1 0.000052819 -0.000013334 0.000062018 10 6 0.000068973 -0.000104855 0.000098832 11 6 0.000124058 0.000019493 0.000041290 12 1 0.000132223 -0.000001217 0.000163828 13 1 0.000067060 -0.000012699 0.000066629 14 1 0.000016568 0.000004801 0.000002580 15 16 -0.002183304 0.000057661 -0.002204825 16 8 -0.001802757 0.000425005 -0.002398616 17 8 -0.000371467 0.000547418 0.000060616 18 1 -0.000040505 -0.000004308 -0.000037739 19 1 -0.000007793 -0.000010341 -0.000007041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398616 RMS 0.000669800 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 = 0.005203761 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06403 # 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 -0.494818 -0.368795 1.802113 2 6 0 0.046086 0.806064 1.418344 3 6 0 1.193889 0.879327 0.496301 4 6 0 1.726243 -0.409981 -0.021544 5 6 0 1.038564 -1.643434 0.404383 6 6 0 0.008410 -1.629636 1.273278 7 1 0 2.557528 2.189924 -0.505001 8 1 0 -1.327713 -0.416337 2.505054 9 1 0 -0.326318 1.755228 1.806828 10 6 0 1.715350 2.071286 0.160912 11 6 0 2.787999 -0.480410 -0.841366 12 1 0 1.405235 -2.575439 -0.028594 13 1 0 -0.488982 -2.543345 1.593955 14 1 0 3.176434 -1.411327 -1.228797 15 16 0 -1.502607 0.360813 -0.933444 16 8 0 -0.856289 -0.744678 -1.528856 17 8 0 -2.768027 0.580575 -0.345815 18 1 0 3.338726 0.382344 -1.186498 19 1 0 1.340782 3.011704 0.536005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472788 1.474104 0.000000 4 C 2.874114 2.524870 1.487910 0.000000 5 C 2.435080 2.830754 2.529208 1.475033 0.000000 6 C 1.456924 2.440307 2.881657 2.472867 1.347734 7 H 4.602894 3.452776 2.140042 2.772052 4.222424 8 H 1.090917 2.136007 3.474523 3.963632 3.393796 9 H 2.130701 1.091108 2.189912 3.499154 3.921818 10 C 3.678638 2.443024 1.343568 2.487990 3.783710 11 C 4.216317 3.778808 2.485845 1.343278 2.442343 12 H 3.439617 3.921158 3.500798 2.189133 1.091123 13 H 2.184498 3.396421 3.968826 3.473946 2.135022 14 H 4.873539 4.660822 3.486193 2.136168 2.700304 15 S 3.005201 2.850895 3.095822 3.442550 3.502047 16 O 3.371543 3.450372 3.307851 3.008901 2.852304 17 O 3.268391 3.329015 4.061427 4.613547 4.472041 18 H 4.918543 4.219741 2.771124 2.141261 3.453320 19 H 4.049719 2.705477 2.137800 3.488176 4.666794 6 7 8 9 10 6 C 0.000000 7 H 4.924360 0.000000 8 H 2.185084 5.563104 0.000000 9 H 3.442967 3.721570 2.491186 0.000000 10 C 4.224669 1.080175 4.576408 2.641466 0.000000 11 C 3.676759 2.701285 5.304877 4.659397 2.943857 12 H 2.130853 4.925792 4.306982 5.012158 4.660916 13 H 1.088621 6.007551 2.461246 4.306913 5.311075 14 H 4.042823 3.725042 5.934559 5.613499 4.024259 15 S 3.333868 4.473690 3.529563 3.291981 3.805073 16 O 3.063137 4.616743 4.074613 4.202045 4.171127 17 O 3.900654 5.565688 3.346012 3.460582 4.751807 18 H 4.603212 2.083760 6.003424 4.927206 2.702479 19 H 4.884754 1.799858 4.769642 2.443961 1.079529 11 12 13 14 15 11 C 0.000000 12 H 2.638519 0.000000 13 H 4.574396 2.494344 0.000000 14 H 1.080552 2.435732 4.762843 0.000000 15 S 4.373263 4.230351 3.981119 5.012099 0.000000 16 O 3.717972 3.273677 3.622439 4.098453 1.412215 17 O 5.678089 5.241867 4.326157 6.331189 1.412406 18 H 1.080167 3.718549 5.562546 1.801495 4.847989 19 H 4.023239 5.615968 5.943556 5.103661 4.155883 16 17 18 19 16 O 0.000000 17 O 2.609717 0.000000 18 H 4.357240 6.167534 0.000000 19 H 4.816760 4.854926 3.724559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012591 0.8201428 0.7928274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2874243224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.973578516675E-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=4.84D-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 0.000412107 -0.000147856 0.000415515 2 6 0.000506666 -0.000132529 0.000570433 3 6 0.000425403 -0.000107048 0.000469566 4 6 0.000573682 -0.000108365 0.000556162 5 6 0.000981886 -0.000168188 0.001030643 6 6 0.000693232 -0.000139370 0.000690196 7 1 -0.000004749 -0.000004923 -0.000001532 8 1 0.000023907 -0.000013023 0.000018062 9 1 0.000041810 -0.000011539 0.000048836 10 6 0.000097457 -0.000093353 0.000129253 11 6 0.000143309 0.000008648 0.000073190 12 1 0.000115842 -0.000000495 0.000141137 13 1 0.000067396 -0.000012007 0.000067177 14 1 0.000018353 0.000003335 0.000006821 15 16 -0.002033646 0.000076546 -0.002062564 16 8 -0.001693365 0.000379664 -0.002181220 17 8 -0.000333993 0.000484937 0.000058813 18 1 -0.000031724 -0.000005013 -0.000028653 19 1 -0.000003571 -0.000009420 -0.000001834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181220 RMS 0.000616790 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 = 0.004971296 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.36724 # 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 -0.489689 -0.370360 1.807259 2 6 0 0.051991 0.804381 1.424991 3 6 0 1.198802 0.877910 0.501852 4 6 0 1.732748 -0.411165 -0.014804 5 6 0 1.050119 -1.645353 0.416603 6 6 0 0.016937 -1.631374 1.281686 7 1 0 2.557533 2.189416 -0.504973 8 1 0 -1.324191 -0.418199 2.508197 9 1 0 -0.320844 1.753483 1.813124 10 6 0 1.716780 2.070317 0.162651 11 6 0 2.790088 -0.480441 -0.840446 12 1 0 1.422264 -2.578038 -0.010158 13 1 0 -0.478982 -2.545363 1.603948 14 1 0 3.179315 -1.411128 -1.227618 15 16 0 -1.511752 0.361271 -0.942843 16 8 0 -0.871518 -0.741537 -1.548494 17 8 0 -2.771333 0.584952 -0.345107 18 1 0 3.336006 0.383150 -1.191088 19 1 0 1.340505 3.010712 0.536093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.472502 1.474031 0.000000 4 C 2.874161 2.524977 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474894 0.000000 6 C 1.457070 2.440219 2.881224 2.472611 1.347602 7 H 4.602655 3.452654 2.140068 2.771923 4.222209 8 H 1.090870 2.135864 3.474308 3.963642 3.393822 9 H 2.130553 1.091076 2.189837 3.499180 3.921977 10 C 3.678335 2.442871 1.343575 2.487870 3.783534 11 C 4.216563 3.778909 2.485774 1.343299 2.442271 12 H 3.439827 3.921487 3.500809 2.189009 1.091108 13 H 2.184510 3.396284 3.968421 3.473745 2.134937 14 H 4.873938 4.661006 3.486143 2.136212 2.700333 15 S 3.023733 2.871981 3.114669 3.461891 3.526729 16 O 3.397741 3.476254 3.333580 3.040321 2.893299 17 O 3.278903 3.339544 4.070030 4.624727 4.489762 18 H 4.918720 4.219723 2.771006 2.141265 3.453226 19 H 4.049337 2.705237 2.137779 3.488064 4.666642 6 7 8 9 10 6 C 0.000000 7 H 4.923943 0.000000 8 H 2.185120 5.562969 0.000000 9 H 3.442932 3.721379 2.491191 0.000000 10 C 4.224242 1.080172 4.576221 2.641280 0.000000 11 C 3.676746 2.700881 5.305147 4.659373 2.943562 12 H 2.130722 4.925677 4.306975 5.012470 4.660880 13 H 1.088652 6.007170 2.461071 4.306836 5.310669 14 H 4.042988 3.724614 5.934964 5.613555 4.023968 15 S 3.355004 4.482513 3.542941 3.309361 3.816592 16 O 3.096947 4.630098 4.094656 4.222421 4.187341 17 O 3.915738 5.567466 3.352891 3.468188 4.754712 18 H 4.603166 2.083116 6.003691 4.927033 2.702042 19 H 4.884333 1.799861 4.769406 2.443669 1.079530 11 12 13 14 15 11 C 0.000000 12 H 2.638226 0.000000 13 H 4.574471 2.494221 0.000000 14 H 1.080546 2.435389 4.763128 0.000000 15 S 4.384608 4.256511 4.000159 5.022808 0.000000 16 O 3.738564 3.316723 3.653184 4.118320 1.411700 17 O 5.684174 5.263360 4.341953 6.338247 1.412044 18 H 1.080169 3.718284 5.562602 1.801477 4.854159 19 H 4.022972 5.615978 5.943132 5.103388 4.164392 16 17 18 19 16 O 0.000000 17 O 2.610941 0.000000 18 H 4.369887 6.168955 0.000000 19 H 4.828863 4.854693 3.724146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945742 0.8138660 0.7883835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8178032608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.100596920233E-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 0.000406607 -0.000141095 0.000406053 2 6 0.000439572 -0.000119036 0.000484806 3 6 0.000379454 -0.000095724 0.000412331 4 6 0.000512289 -0.000094448 0.000490997 5 6 0.000876584 -0.000143908 0.000905085 6 6 0.000664073 -0.000130163 0.000662570 7 1 0.000000862 -0.000004281 0.000003806 8 1 0.000025744 -0.000012637 0.000020957 9 1 0.000033157 -0.000010222 0.000038335 10 6 0.000120016 -0.000082757 0.000151670 11 6 0.000157722 0.000001523 0.000096744 12 1 0.000101429 -0.000000153 0.000121116 13 1 0.000066507 -0.000011027 0.000066259 14 1 0.000019590 0.000002345 0.000009904 15 16 -0.001897541 0.000091156 -0.001933317 16 8 -0.001583401 0.000335560 -0.001974665 17 8 -0.000298552 0.000428558 0.000056095 18 1 -0.000024156 -0.000005214 -0.000021134 19 1 0.000000044 -0.000008477 0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974665 RMS 0.000568054 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 = 0.004773228 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67045 # 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 -0.484184 -0.371987 1.812731 2 6 0 0.057607 0.802723 1.431195 3 6 0 1.203613 0.876553 0.507188 4 6 0 1.739124 -0.412285 -0.008318 5 6 0 1.061359 -1.647159 0.428332 6 6 0 0.025837 -1.633136 1.290436 7 1 0 2.558232 2.188900 -0.504124 8 1 0 -1.320034 -0.420141 2.511966 9 1 0 -0.316078 1.751782 1.818528 10 6 0 1.718593 2.069357 0.164815 11 6 0 2.792491 -0.480535 -0.839139 12 1 0 1.438471 -2.580385 0.007191 13 1 0 -0.468306 -2.547442 1.614611 14 1 0 3.182597 -1.411021 -1.225894 15 16 0 -1.521062 0.361832 -0.952484 16 8 0 -0.887025 -0.738552 -1.567888 17 8 0 -2.774615 0.589190 -0.344351 18 1 0 3.333928 0.383802 -1.194856 19 1 0 1.340741 3.009701 0.536797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472236 1.473964 0.000000 4 C 2.874186 2.525063 1.487825 0.000000 5 C 2.435432 2.831108 2.528948 1.474769 0.000000 6 C 1.457193 2.440129 2.880829 2.472366 1.347489 7 H 4.602418 3.452546 2.140093 2.771809 4.222020 8 H 1.090823 2.135733 3.474096 3.963628 3.393838 9 H 2.130420 1.091046 2.189771 3.499201 3.922089 10 C 3.678045 2.442736 1.343579 2.487759 3.783371 11 C 4.216728 3.778990 2.485723 1.343318 2.442194 12 H 3.440000 3.921733 3.500797 2.188901 1.091093 13 H 2.184516 3.396149 3.968053 3.473549 2.134864 14 H 4.874230 4.661153 3.486108 2.136253 2.700347 15 S 3.043028 2.892837 3.133597 3.481310 3.551281 16 O 3.424213 3.501765 3.359355 3.071705 2.933711 17 O 3.289823 3.349573 4.078479 4.635700 4.506994 18 H 4.918818 4.219707 2.770921 2.141267 3.453131 19 H 4.048971 2.705020 2.137755 3.487957 4.666494 6 7 8 9 10 6 C 0.000000 7 H 4.923559 0.000000 8 H 2.185146 5.562809 0.000000 9 H 3.442885 3.721215 2.491191 0.000000 10 C 4.223849 1.080168 4.576022 2.641119 0.000000 11 C 3.676677 2.700555 5.305320 4.659360 2.943320 12 H 2.130618 4.925585 4.306960 5.012689 4.660838 13 H 1.088679 6.006822 2.460914 4.306749 5.310299 14 H 4.043067 3.724273 5.935245 5.613604 4.023731 15 S 3.376905 4.492197 3.557290 3.326027 3.828755 16 O 3.131073 4.644498 4.115105 4.242117 4.204267 17 O 3.931131 5.569906 3.360521 3.474777 4.758053 18 H 4.603062 2.082593 6.003850 4.926906 2.701686 19 H 4.883941 1.799865 4.769154 2.443408 1.079532 11 12 13 14 15 11 C 0.000000 12 H 2.637994 0.000000 13 H 4.574472 2.494130 0.000000 14 H 1.080539 2.435136 4.763299 0.000000 15 S 4.396495 4.282108 4.020217 5.034100 0.000000 16 O 3.759852 3.358743 3.684523 4.138961 1.411230 17 O 5.690501 5.283926 4.358331 6.345576 1.411706 18 H 1.080170 3.718074 5.562579 1.801458 4.861085 19 H 4.022751 5.615967 5.942741 5.103165 4.173617 16 17 18 19 16 O 0.000000 17 O 2.612075 0.000000 18 H 4.383523 6.170887 0.000000 19 H 4.841698 4.855044 3.723810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880474 0.8076127 0.7837956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3500336257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.103562457055E-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=2.70D-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 0.000397146 -0.000132824 0.000393976 2 6 0.000384966 -0.000107188 0.000416622 3 6 0.000340198 -0.000085460 0.000364276 4 6 0.000457862 -0.000082152 0.000434032 5 6 0.000781596 -0.000123022 0.000793914 6 6 0.000629830 -0.000120342 0.000629022 7 1 0.000005046 -0.000003709 0.000007732 8 1 0.000026857 -0.000012097 0.000023036 9 1 0.000026617 -0.000009292 0.000030289 10 6 0.000136685 -0.000073079 0.000167056 11 6 0.000167248 -0.000002732 0.000112968 12 1 0.000088768 -0.000000045 0.000103626 13 1 0.000064563 -0.000009865 0.000064073 14 1 0.000020249 0.000001716 0.000011954 15 16 -0.001773679 0.000102265 -0.001815460 16 8 -0.001474159 0.000292636 -0.001780188 17 8 -0.000265022 0.000377806 0.000052393 18 1 -0.000017785 -0.000005062 -0.000015023 19 1 0.000003013 -0.000007555 0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815460 RMS 0.000523274 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 = 0.004630203 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97367 # 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 -0.478336 -0.373658 1.818509 2 6 0 0.063010 0.801089 1.437061 3 6 0 1.208349 0.875255 0.512351 4 6 0 1.745381 -0.413341 -0.002068 5 6 0 1.072281 -1.648856 0.439574 6 6 0 0.035031 -1.634904 1.299448 7 1 0 2.559548 2.188385 -0.502561 8 1 0 -1.315291 -0.422148 2.516326 9 1 0 -0.311858 1.750120 1.823235 10 6 0 1.720767 2.068414 0.167369 11 6 0 2.795184 -0.480670 -0.837487 12 1 0 1.453882 -2.582500 0.023477 13 1 0 -0.457101 -2.549554 1.625788 14 1 0 3.186236 -1.410971 -1.223710 15 16 0 -1.530549 0.362490 -0.962392 16 8 0 -0.902754 -0.735754 -1.586959 17 8 0 -2.777862 0.593287 -0.343553 18 1 0 3.332459 0.384337 -1.197861 19 1 0 1.341473 3.008681 0.538080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874194 2.525135 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880468 2.472136 1.347392 7 H 4.602192 3.452452 2.140116 2.771703 4.221847 8 H 1.090776 2.135611 3.473892 3.963596 3.393849 9 H 2.130298 1.091016 2.189711 3.499218 3.922168 10 C 3.677776 2.442619 1.343583 2.487654 3.783216 11 C 4.216836 3.779054 2.485688 1.343334 2.442117 12 H 3.440144 3.921916 3.500765 2.188807 1.091076 13 H 2.184517 3.396019 3.967717 3.473362 2.134800 14 H 4.874444 4.661272 3.486083 2.136291 2.700353 15 S 3.063083 2.913619 3.152674 3.500836 3.575716 16 O 3.450863 3.526937 3.385145 3.102974 2.973441 17 O 3.301108 3.359215 4.086802 4.646465 4.523726 18 H 4.918862 4.219691 2.770861 2.141268 3.453037 19 H 4.048632 2.704828 2.137730 3.487855 4.666349 6 7 8 9 10 6 C 0.000000 7 H 4.923206 0.000000 8 H 2.185164 5.562638 0.000000 9 H 3.442830 3.721072 2.491185 0.000000 10 C 4.223491 1.080163 4.575822 2.640979 0.000000 11 C 3.676573 2.700288 5.305421 4.659354 2.943117 12 H 2.130534 4.925501 4.306940 5.012840 4.660787 13 H 1.088704 6.006505 2.460773 4.306655 5.309965 14 H 4.043088 3.723998 5.935435 5.613647 4.023534 15 S 3.399492 4.502691 3.572600 3.342222 3.841561 16 O 3.165321 4.659833 4.135877 4.261238 4.221835 17 O 3.946727 5.572932 3.368847 3.480576 4.761797 18 H 4.602925 2.082168 6.003931 4.926808 2.701393 19 H 4.883580 1.799868 4.768903 2.443175 1.079533 11 12 13 14 15 11 C 0.000000 12 H 2.637810 0.000000 13 H 4.574425 2.494061 0.000000 14 H 1.080533 2.434955 4.763393 0.000000 15 S 4.408909 4.307172 4.041159 5.045940 0.000000 16 O 3.781735 3.399663 3.716210 4.160253 1.410798 17 O 5.697034 5.303583 4.375121 6.353125 1.411390 18 H 1.080171 3.717908 5.562506 1.801438 4.868754 19 H 4.022565 5.615938 5.942386 5.102977 4.183569 16 17 18 19 16 O 0.000000 17 O 2.613128 0.000000 18 H 4.398071 6.173291 0.000000 19 H 4.855218 4.855958 3.723533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816780 0.8013923 0.7790688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8845607685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000419 -0.000106 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) = -0.106277976097E-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 0.000384600 -0.000123458 0.000379811 2 6 0.000341508 -0.000096707 0.000363716 3 6 0.000307110 -0.000076041 0.000324524 4 6 0.000410020 -0.000071244 0.000384614 5 6 0.000696149 -0.000105038 0.000696012 6 6 0.000591934 -0.000110111 0.000590900 7 1 0.000007958 -0.000003195 0.000010425 8 1 0.000027371 -0.000011425 0.000024394 9 1 0.000021898 -0.000008624 0.000024421 10 6 0.000147872 -0.000064274 0.000176448 11 6 0.000172173 -0.000004828 0.000123001 12 1 0.000077672 -0.000000075 0.000088472 13 1 0.000061752 -0.000008628 0.000060873 14 1 0.000020363 0.000001344 0.000013127 15 16 -0.001660856 0.000110404 -0.001707538 16 8 -0.001367084 0.000251054 -0.001598995 17 8 -0.000233260 0.000332203 0.000047701 18 1 -0.000012539 -0.000004681 -0.000010142 19 1 0.000005358 -0.000006676 0.000008237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707538 RMS 0.000482197 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 = 0.004564001 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27690 # 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 -0.472176 -0.375356 1.824577 2 6 0 0.068286 0.799485 1.442703 3 6 0 1.213044 0.874014 0.517395 4 6 0 1.751530 -0.414333 0.003973 5 6 0 1.082888 -1.650445 0.450339 6 6 0 0.044440 -1.636661 1.308637 7 1 0 2.561388 2.187883 -0.500402 8 1 0 -1.310012 -0.424202 2.521237 9 1 0 -0.308009 1.748493 1.827459 10 6 0 1.723271 2.067496 0.170275 11 6 0 2.798137 -0.480822 -0.835537 12 1 0 1.468526 -2.584403 0.038736 13 1 0 -0.445516 -2.551667 1.637316 14 1 0 3.190175 -1.410950 -1.221157 15 16 0 -1.540224 0.363235 -0.972594 16 8 0 -0.918650 -0.733178 -1.605642 17 8 0 -2.781063 0.597240 -0.342722 18 1 0 3.331556 0.384788 -1.200167 19 1 0 1.342674 3.007665 0.539902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348398 0.000000 3 C 2.471764 1.473846 0.000000 4 C 2.874193 2.525194 1.487752 0.000000 5 C 2.435694 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439948 2.880138 2.471921 1.347308 7 H 4.601981 3.452370 2.140138 2.771604 4.221686 8 H 1.090730 2.135498 3.473696 3.963554 3.393857 9 H 2.130186 1.090987 2.189654 3.499231 3.922223 10 C 3.677530 2.442519 1.343585 2.487555 3.783069 11 C 4.216904 3.779107 2.485664 1.343348 2.442044 12 H 3.440267 3.922052 3.500720 2.188723 1.091060 13 H 2.184515 3.395892 3.967410 3.473186 2.134744 14 H 4.874604 4.661369 3.486068 2.136327 2.700355 15 S 3.083895 2.934498 3.171979 3.520503 3.600050 16 O 3.477610 3.551831 3.410934 3.134068 3.012406 17 O 3.312716 3.368596 4.095034 4.657025 4.539951 18 H 4.918869 4.219676 2.770821 2.141268 3.452948 19 H 4.048321 2.704658 2.137703 3.487757 4.666208 6 7 8 9 10 6 C 0.000000 7 H 4.922884 0.000000 8 H 2.185177 5.562466 0.000000 9 H 3.442770 3.720946 2.491172 0.000000 10 C 4.223165 1.080158 4.575630 2.640856 0.000000 11 C 3.676452 2.700065 5.305472 4.659350 2.942944 12 H 2.130466 4.925417 4.306919 5.012943 4.660726 13 H 1.088725 6.006217 2.460646 4.306557 5.309662 14 H 4.043075 3.723769 5.935560 5.613683 4.023367 15 S 3.422683 4.513926 3.588859 3.358213 3.855004 16 O 3.199507 4.675982 4.156893 4.279924 4.239976 17 O 3.962419 5.576450 3.377809 3.485838 4.765904 18 H 4.602769 2.081822 6.003954 4.926728 2.701148 19 H 4.883250 1.799871 4.768663 2.442964 1.079534 11 12 13 14 15 11 C 0.000000 12 H 2.637665 0.000000 13 H 4.574351 2.494010 0.000000 14 H 1.080525 2.434831 4.763440 0.000000 15 S 4.421832 4.331736 4.062840 5.058280 0.000000 16 O 3.804109 3.439422 3.748004 4.182062 1.410399 17 O 5.703732 5.322347 4.392146 6.360831 1.411092 18 H 1.080171 3.717776 5.562405 1.801417 4.877140 19 H 4.022405 5.615891 5.942063 5.102817 4.194253 16 17 18 19 16 O 0.000000 17 O 2.614109 0.000000 18 H 4.413446 6.176120 0.000000 19 H 4.869378 4.857405 3.723301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754612 0.7952121 0.7742098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4217056934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.108765151950E-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=2.06D-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 0.000369878 -0.000113417 0.000364291 2 6 0.000307708 -0.000087291 0.000323791 3 6 0.000279501 -0.000067328 0.000292065 4 6 0.000368175 -0.000061501 0.000341987 5 6 0.000619462 -0.000089513 0.000610073 6 6 0.000551740 -0.000099733 0.000549712 7 1 0.000009797 -0.000002729 0.000012077 8 1 0.000027417 -0.000010651 0.000025171 9 1 0.000018701 -0.000008083 0.000020435 10 6 0.000154258 -0.000056257 0.000180927 11 6 0.000173033 -0.000005348 0.000128027 12 1 0.000067918 -0.000000166 0.000075413 13 1 0.000058266 -0.000007417 0.000056936 14 1 0.000019993 0.000001149 0.000013577 15 16 -0.001557925 0.000115919 -0.001608336 16 8 -0.001263569 0.000211067 -0.001432081 17 8 -0.000203191 0.000291316 0.000042122 18 1 -0.000008297 -0.000004165 -0.000006291 19 1 0.000007134 -0.000005852 0.000010105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608336 RMS 0.000444618 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 = 0.004596108 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58012 # 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 -0.465729 -0.377065 1.830919 2 6 0 0.073524 0.797912 1.448239 3 6 0 1.217736 0.872831 0.522373 4 6 0 1.757586 -0.415259 0.009832 5 6 0 1.093176 -1.651929 0.460637 6 6 0 0.053981 -1.638387 1.317921 7 1 0 2.563653 2.187404 -0.497766 8 1 0 -1.304242 -0.426284 2.526666 9 1 0 -0.304348 1.746894 1.831425 10 6 0 1.726070 2.066610 0.173496 11 6 0 2.801316 -0.480974 -0.833334 12 1 0 1.482426 -2.586111 0.053005 13 1 0 -0.433701 -2.553754 1.649030 14 1 0 3.194349 -1.410932 -1.218328 15 16 0 -1.550097 0.364056 -0.983114 16 8 0 -0.934663 -0.730857 -1.623886 17 8 0 -2.784206 0.601048 -0.341867 18 1 0 3.331172 0.385183 -1.201837 19 1 0 1.344313 3.006663 0.542220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348260 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874186 2.525245 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457464 2.439860 2.879833 2.471722 1.347236 7 H 4.601785 3.452299 2.140158 2.771508 4.221530 8 H 1.090684 2.135392 3.473510 3.963504 3.393862 9 H 2.130081 1.090957 2.189600 3.499240 3.922262 10 C 3.677306 2.442433 1.343587 2.487459 3.782927 11 C 4.216945 3.779150 2.485650 1.343361 2.441975 12 H 3.440373 3.922154 3.500664 2.188647 1.091043 13 H 2.184510 3.395770 3.967126 3.473020 2.134694 14 H 4.874726 4.661451 3.486060 2.136359 2.700357 15 S 3.105461 2.955647 3.191590 3.540344 3.624293 16 O 3.504389 3.576525 3.436724 3.164940 3.050532 17 O 3.324611 3.377847 4.103208 4.667381 4.555657 18 H 4.918850 4.219659 2.770797 2.141267 3.452864 19 H 4.048038 2.704507 2.137675 3.487661 4.666070 6 7 8 9 10 6 C 0.000000 7 H 4.922586 0.000000 8 H 2.185184 5.562299 0.000000 9 H 3.442705 3.720835 2.491155 0.000000 10 C 4.222866 1.080152 4.575448 2.640748 0.000000 11 C 3.676323 2.699876 5.305488 4.659344 2.942795 12 H 2.130409 4.925327 4.306898 5.013011 4.660653 13 H 1.088744 6.005951 2.460531 4.306458 5.309386 14 H 4.043043 3.723575 5.935641 5.613711 4.023222 15 S 3.446390 4.525826 3.606055 3.374279 3.869071 16 O 3.233459 4.692826 4.178090 4.298340 4.258627 17 O 3.978099 5.580360 3.387357 3.490825 4.770331 18 H 4.602608 2.081539 6.003939 4.926657 2.700943 19 H 4.882946 1.799874 4.768438 2.442775 1.079535 11 12 13 14 15 11 C 0.000000 12 H 2.637550 0.000000 13 H 4.574263 2.493970 0.000000 14 H 1.080517 2.434751 4.763458 0.000000 15 S 4.435234 4.355825 4.085111 5.071062 0.000000 16 O 3.826873 3.477966 3.779669 4.204250 1.410029 17 O 5.710549 5.340229 4.409231 6.368623 1.410811 18 H 1.080171 3.717671 5.562290 1.801394 4.886213 19 H 4.022265 5.615828 5.941767 5.102677 4.205666 16 17 18 19 16 O 0.000000 17 O 2.615024 0.000000 18 H 4.429563 6.179320 0.000000 19 H 4.884138 4.859347 3.723104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693887 0.7890778 0.7692275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9616836950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.111044235221E-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 0.000353841 -0.000103108 0.000348225 2 6 0.000282070 -0.000078645 0.000294614 3 6 0.000256594 -0.000059217 0.000265842 4 6 0.000331601 -0.000052735 0.000305304 5 6 0.000550638 -0.000076033 0.000534699 6 6 0.000510496 -0.000089438 0.000506972 7 1 0.000010765 -0.000002301 0.000012881 8 1 0.000027119 -0.000009813 0.000025514 9 1 0.000016722 -0.000007560 0.000018010 10 6 0.000156672 -0.000048935 0.000181546 11 6 0.000170543 -0.000004764 0.000129215 12 1 0.000059332 -0.000000289 0.000064175 13 1 0.000054298 -0.000006308 0.000052527 14 1 0.000019230 0.000001065 0.000013466 15 16 -0.001463883 0.000118971 -0.001516852 16 8 -0.001164864 0.000173026 -0.001280057 17 8 -0.000174679 0.000254741 0.000035776 18 1 -0.000004918 -0.000003569 -0.000003289 19 1 0.000008425 -0.000005087 0.000011432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516852 RMS 0.000410359 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 = 0.004746242 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.88335 # 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 -0.459017 -0.378764 1.837525 2 6 0 0.078809 0.796376 1.453789 3 6 0 1.222460 0.871709 0.527341 4 6 0 1.763559 -0.416116 0.015536 5 6 0 1.103140 -1.653307 0.470476 6 6 0 0.063579 -1.640065 1.327220 7 1 0 2.566242 2.186962 -0.494773 8 1 0 -1.298017 -0.428374 2.532587 9 1 0 -0.300694 1.745325 1.835359 10 6 0 1.729130 2.065766 0.176993 11 6 0 2.804685 -0.481108 -0.830919 12 1 0 1.495593 -2.587634 0.066311 13 1 0 -0.421802 -2.555788 1.660772 14 1 0 3.198686 -1.410896 -1.215310 15 16 0 -1.560173 0.364939 -0.993970 16 8 0 -0.950752 -0.728825 -1.641657 17 8 0 -2.787273 0.604708 -0.341000 18 1 0 3.331262 0.385547 -1.202930 19 1 0 1.346355 3.005688 0.544997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471362 1.473742 0.000000 4 C 2.874176 2.525290 1.487692 0.000000 5 C 2.435902 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471538 1.347172 7 H 4.601604 3.452238 2.140177 2.771414 4.221379 8 H 1.090639 2.135292 3.473332 3.963451 3.393865 9 H 2.129982 1.090927 2.189546 3.499246 3.922289 10 C 3.677103 2.442359 1.343588 2.487366 3.782789 11 C 4.216968 3.779187 2.485643 1.343374 2.441912 12 H 3.440466 3.922231 3.500601 2.188578 1.091026 13 H 2.184504 3.395653 3.966862 3.472866 2.134649 14 H 4.874822 4.661520 3.486056 2.136389 2.700361 15 S 3.127779 2.977235 3.211580 3.560385 3.648445 16 O 3.531155 3.601114 3.462530 3.195553 3.087756 17 O 3.336760 3.387098 4.111358 4.677529 4.570824 18 H 4.918817 4.219643 2.770783 2.141265 3.452787 19 H 4.047779 2.704373 2.137646 3.487568 4.665934 6 7 8 9 10 6 C 0.000000 7 H 4.922308 0.000000 8 H 2.185188 5.562140 0.000000 9 H 3.442639 3.720737 2.491134 0.000000 10 C 4.222590 1.080146 4.575279 2.640653 0.000000 11 C 3.676195 2.699713 5.305480 4.659336 2.942663 12 H 2.130363 4.925229 4.306876 5.013054 4.660571 13 H 1.088761 6.005702 2.460428 4.306358 5.309130 14 H 4.043003 3.723405 5.935691 5.613731 4.023093 15 S 3.470524 4.538311 3.624180 3.390701 3.883746 16 O 3.267026 4.710245 4.199426 4.316669 4.277733 17 O 3.993661 5.584559 3.397447 3.495800 4.775030 18 H 4.602447 2.081307 6.003897 4.926591 2.700768 19 H 4.882664 1.799877 4.768229 2.442606 1.079536 11 12 13 14 15 11 C 0.000000 12 H 2.637460 0.000000 13 H 4.574171 2.493937 0.000000 14 H 1.080509 2.434705 4.763461 0.000000 15 S 4.449086 4.379451 4.107820 5.084223 0.000000 16 O 3.849930 3.515242 3.810986 4.226680 1.409685 17 O 5.717431 5.357228 4.426204 6.376424 1.410544 18 H 1.080170 3.717588 5.562170 1.801371 4.895940 19 H 4.022141 5.615752 5.941494 5.102551 4.217806 16 17 18 19 16 O 0.000000 17 O 2.615880 0.000000 18 H 4.446342 6.182834 0.000000 19 H 4.899464 4.861747 3.722935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634490 0.7829939 0.7641331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5046458941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.113134343679E-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 0.000337276 -0.000092855 0.000332383 2 6 0.000263124 -0.000070545 0.000274073 3 6 0.000237586 -0.000051635 0.000244797 4 6 0.000299550 -0.000044777 0.000273736 5 6 0.000488776 -0.000064267 0.000468493 6 6 0.000469283 -0.000079432 0.000464049 7 1 0.000011061 -0.000001904 0.000013026 8 1 0.000026597 -0.000008939 0.000025570 9 1 0.000015681 -0.000006977 0.000016834 10 6 0.000155985 -0.000042210 0.000179293 11 6 0.000165467 -0.000003435 0.000127620 12 1 0.000051738 -0.000000430 0.000054484 13 1 0.000050029 -0.000005349 0.000047884 14 1 0.000018172 0.000001045 0.000012948 15 16 -0.001377837 0.000119638 -0.001432277 16 8 -0.001071973 0.000137280 -0.001143113 17 8 -0.000147593 0.000222105 0.000028822 18 1 -0.000002246 -0.000002934 -0.000000959 19 1 0.000009325 -0.000004380 0.000012336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432277 RMS 0.000379255 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 = 0.005034073 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18658 # 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 -0.452058 -0.380436 1.844394 2 6 0 0.084228 0.794887 1.459468 3 6 0 1.227246 0.870652 0.532350 4 6 0 1.769455 -0.416901 0.021107 5 6 0 1.112764 -1.654575 0.479855 6 6 0 0.073158 -1.641676 1.336463 7 1 0 2.569058 2.186569 -0.491535 8 1 0 -1.291362 -0.430450 2.538989 9 1 0 -0.296873 1.743785 1.839477 10 6 0 1.732418 2.064972 0.180734 11 6 0 2.808207 -0.481210 -0.828329 12 1 0 1.508023 -2.588983 0.078667 13 1 0 -0.409956 -2.557745 1.672396 14 1 0 3.203116 -1.410824 -1.212184 15 16 0 -1.570453 0.365868 -1.005180 16 8 0 -0.966877 -0.727114 -1.658932 17 8 0 -2.790247 0.608219 -0.340132 18 1 0 3.331785 0.385901 -1.203491 19 1 0 1.348773 3.004752 0.548199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874165 2.525331 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471368 1.347117 7 H 4.601437 3.452184 2.140196 2.771322 4.221230 8 H 1.090594 2.135197 3.473162 3.963397 3.393867 9 H 2.129888 1.090896 2.189493 3.499249 3.922307 10 C 3.676917 2.442295 1.343590 2.487277 3.782654 11 C 4.216981 3.779219 2.485641 1.343385 2.441855 12 H 3.440550 3.922292 3.500533 2.188515 1.091009 13 H 2.184497 3.395540 3.966616 3.472722 2.134607 14 H 4.874901 4.661581 3.486056 2.136416 2.700367 15 S 3.150849 2.999419 3.232016 3.580639 3.672488 16 O 3.557881 3.625703 3.488374 3.225876 3.124019 17 O 3.349137 3.396470 4.119508 4.687456 4.585423 18 H 4.918775 4.219626 2.770778 2.141263 3.452717 19 H 4.047544 2.704253 2.137616 3.487478 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922048 0.000000 8 H 2.185189 5.561988 0.000000 9 H 3.442571 3.720650 2.491110 0.000000 10 C 4.222333 1.080139 4.575122 2.640569 0.000000 11 C 3.676071 2.699568 5.305457 4.659325 2.942545 12 H 2.130323 4.925122 4.306855 5.013080 4.660479 13 H 1.088775 6.005467 2.460334 4.306259 5.308892 14 H 4.042961 3.723251 5.935719 5.613743 4.022976 15 S 3.494994 4.551301 3.643233 3.407746 3.899013 16 O 3.300074 4.728129 4.220882 4.335103 4.297245 17 O 4.009000 5.588941 3.408053 3.501017 4.779951 18 H 4.602291 2.081115 6.003838 4.926526 2.700617 19 H 4.882401 1.799880 4.768036 2.442454 1.079536 11 12 13 14 15 11 C 0.000000 12 H 2.637390 0.000000 13 H 4.574078 2.493910 0.000000 14 H 1.080500 2.434686 4.763456 0.000000 15 S 4.463348 4.402599 4.130820 5.097690 0.000000 16 O 3.873193 3.551187 3.841759 4.249222 1.409364 17 O 5.724323 5.373324 4.442902 6.384153 1.410291 18 H 1.080168 3.717522 5.562050 1.801347 4.906289 19 H 4.022027 5.615664 5.941238 5.102435 4.230670 16 17 18 19 16 O 0.000000 17 O 2.616683 0.000000 18 H 4.463712 6.186606 0.000000 19 H 4.915332 4.864564 3.722786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576286 0.7769638 0.7589403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0507229768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.115053621507E-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=2.06D-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 0.000320857 -0.000082900 0.000317400 2 6 0.000249499 -0.000062834 0.000260259 3 6 0.000221719 -0.000044535 0.000227944 4 6 0.000271285 -0.000037486 0.000246485 5 6 0.000433013 -0.000053929 0.000410156 6 6 0.000428998 -0.000069863 0.000422105 7 1 0.000010853 -0.000001533 0.000012684 8 1 0.000025956 -0.000008060 0.000025463 9 1 0.000015333 -0.000006301 0.000016613 10 6 0.000153028 -0.000036007 0.000175041 11 6 0.000158565 -0.000001637 0.000124171 12 1 0.000044980 -0.000000580 0.000046085 13 1 0.000045623 -0.000004559 0.000043209 14 1 0.000016916 0.000001056 0.000012156 15 16 -0.001299008 0.000117981 -0.001353949 16 8 -0.000985619 0.000104132 -0.001021026 17 8 -0.000121793 0.000193062 0.000021425 18 1 -0.000000134 -0.000002278 0.000000852 19 1 0.000009929 -0.000003729 0.000012926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353949 RMS 0.000351137 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 = 0.005475503 at pt 143 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.48981 # 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 -0.444862 -0.382062 1.851530 2 6 0 0.089856 0.793453 1.465382 3 6 0 1.232122 0.869667 0.537445 4 6 0 1.775273 -0.417605 0.026563 5 6 0 1.122024 -1.655729 0.488767 6 6 0 0.082649 -1.643204 1.345583 7 1 0 2.572009 2.186237 -0.488157 8 1 0 -1.284290 -0.432491 2.545874 9 1 0 -0.292724 1.742283 1.843980 10 6 0 1.735899 2.064241 0.184688 11 6 0 2.811847 -0.481266 -0.825595 12 1 0 1.519691 -2.590160 0.090069 13 1 0 -0.398291 -2.559603 1.683770 14 1 0 3.207571 -1.410699 -1.209020 15 16 0 -1.580933 0.366822 -1.016750 16 8 0 -0.983004 -0.725754 -1.675704 17 8 0 -2.793104 0.611577 -0.339273 18 1 0 3.332707 0.386264 -1.203555 19 1 0 1.351539 3.003866 0.551801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874155 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457644 2.439610 2.879044 2.471211 1.347068 7 H 4.601283 3.452137 2.140213 2.771231 4.221083 8 H 1.090549 2.135106 3.473000 3.963341 3.393869 9 H 2.129799 1.090864 2.189440 3.499248 3.922320 10 C 3.676748 2.442241 1.343591 2.487190 3.782523 11 C 4.216988 3.779248 2.485644 1.343395 2.441805 12 H 3.440626 3.922340 3.500463 2.188458 1.090991 13 H 2.184490 3.395432 3.966383 3.472588 2.134567 14 H 4.874969 4.661637 3.486059 2.136441 2.700376 15 S 3.174667 3.022338 3.252945 3.601104 3.696386 16 O 3.584564 3.650402 3.514282 3.255881 3.159261 17 O 3.361723 3.406071 4.127674 4.697140 4.599408 18 H 4.918729 4.219610 2.770779 2.141261 3.452652 19 H 4.047327 2.704145 2.137585 3.487390 4.665669 6 7 8 9 10 6 C 0.000000 7 H 4.921802 0.000000 8 H 2.185187 5.561845 0.000000 9 H 3.442503 3.720572 2.491084 0.000000 10 C 4.222092 1.080131 4.574977 2.640496 0.000000 11 C 3.675954 2.699437 5.305424 4.659309 2.942438 12 H 2.130290 4.925006 4.306835 5.013095 4.660380 13 H 1.088788 6.005243 2.460248 4.306162 5.308667 14 H 4.042919 3.723108 5.935734 5.613749 4.022866 15 S 3.519705 4.564714 3.663221 3.425661 3.914852 16 O 3.332492 4.746375 4.242463 4.353834 4.317124 17 O 4.024019 5.593403 3.419163 3.506707 4.785043 18 H 4.602143 2.080952 6.003769 4.926460 2.700485 19 H 4.882154 1.799882 4.767858 2.442318 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637336 0.000000 13 H 4.573989 2.493887 0.000000 14 H 1.080490 2.434687 4.763450 0.000000 15 S 4.477980 4.425230 4.153963 5.111391 0.000000 16 O 3.896581 3.585728 3.871816 4.271752 1.409064 17 O 5.731168 5.388475 4.459172 6.391726 1.410049 18 H 1.080165 3.717471 5.561935 1.801323 4.917228 19 H 4.021922 5.615567 5.940996 5.102326 4.244260 16 17 18 19 16 O 0.000000 17 O 2.617435 0.000000 18 H 4.481614 6.190582 0.000000 19 H 4.931726 4.867763 3.722652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519128 0.7709908 0.7536654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6000739813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.116819275550E-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=5.73D-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 0.000305096 -0.000073410 0.000303710 2 6 0.000239967 -0.000055442 0.000251511 3 6 0.000208328 -0.000037884 0.000214409 4 6 0.000246159 -0.000030774 0.000222837 5 6 0.000382560 -0.000044782 0.000358523 6 6 0.000390332 -0.000060823 0.000382032 7 1 0.000010292 -0.000001187 0.000012020 8 1 0.000025282 -0.000007196 0.000025295 9 1 0.000015486 -0.000005531 0.000017082 10 6 0.000148513 -0.000030263 0.000169518 11 6 0.000150513 0.000000435 0.000119616 12 1 0.000038923 -0.000000727 0.000038763 13 1 0.000041222 -0.000003935 0.000038658 14 1 0.000015542 0.000001087 0.000011203 15 16 -0.001226628 0.000114096 -0.001281284 16 8 -0.000906228 0.000073783 -0.000913234 17 8 -0.000097225 0.000167306 0.000013781 18 1 0.000001552 -0.000001623 0.000002276 19 1 0.000010313 -0.000003131 0.000013284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281284 RMS 0.000325816 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 = 0.006071012 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.79304 # 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 -0.437434 -0.383622 1.858943 2 6 0 0.095760 0.792086 1.471628 3 6 0 1.237107 0.868763 0.542665 4 6 0 1.781008 -0.418224 0.031916 5 6 0 1.130887 -1.656762 0.497196 6 6 0 0.091985 -1.644631 1.354523 7 1 0 2.575013 2.185977 -0.484730 8 1 0 -1.276804 -0.434475 2.553258 9 1 0 -0.288105 1.740828 1.849051 10 6 0 1.739546 2.063582 0.188829 11 6 0 2.815572 -0.481264 -0.822742 12 1 0 1.530558 -2.591168 0.100495 13 1 0 -0.386921 -2.561342 1.694781 14 1 0 3.211988 -1.410510 -1.205878 15 16 0 -1.591601 0.367777 -1.028681 16 8 0 -0.999102 -0.724769 -1.691975 17 8 0 -2.795818 0.614783 -0.338435 18 1 0 3.334001 0.386650 -1.203145 19 1 0 1.354632 3.003043 0.555781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470859 1.473610 0.000000 4 C 2.874146 2.525407 1.487624 0.000000 5 C 2.436159 2.831583 2.528167 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471066 1.347024 7 H 4.601139 3.452095 2.140230 2.771142 4.220939 8 H 1.090505 2.135019 3.472846 3.963287 3.393870 9 H 2.129715 1.090830 2.189387 3.499245 3.922329 10 C 3.676593 2.442194 1.343592 2.487107 3.782396 11 C 4.216992 3.779277 2.485651 1.343405 2.441761 12 H 3.440697 3.922380 3.500393 2.188405 1.090974 13 H 2.184482 3.395329 3.966164 3.472462 2.134530 14 H 4.875030 4.661690 3.486064 2.136462 2.700386 15 S 3.199231 3.046108 3.274402 3.621761 3.720081 16 O 3.611215 3.675317 3.540281 3.285541 3.193421 17 O 3.374501 3.415990 4.135859 4.706548 4.612723 18 H 4.918682 4.219597 2.770785 2.141258 3.452594 19 H 4.047127 2.704046 2.137554 3.487305 4.665541 6 7 8 9 10 6 C 0.000000 7 H 4.921569 0.000000 8 H 2.185183 5.561711 0.000000 9 H 3.442435 3.720502 2.491059 0.000000 10 C 4.221866 1.080123 4.574843 2.640432 0.000000 11 C 3.675845 2.699314 5.305385 4.659290 2.942337 12 H 2.130261 4.924885 4.306815 5.013100 4.660277 13 H 1.088800 6.005028 2.460170 4.306069 5.308454 14 H 4.042881 3.722971 5.935740 5.613749 4.022761 15 S 3.544561 4.578473 3.684154 3.444665 3.931238 16 O 3.364189 4.764891 4.264199 4.373048 4.337340 17 O 4.038621 5.597846 3.430777 3.513075 4.790256 18 H 4.602004 2.080808 6.003693 4.926394 2.700366 19 H 4.881920 1.799885 4.767693 2.442196 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573906 2.493866 0.000000 14 H 1.080480 2.434702 4.763443 0.000000 15 S 4.492935 4.447277 4.177109 5.125249 0.000000 16 O 3.920026 3.618781 3.901011 4.294161 1.408783 17 O 5.737907 5.402621 4.474876 6.399063 1.409819 18 H 1.080162 3.717430 5.561825 1.801299 4.928728 19 H 4.021823 5.615463 5.940766 5.102221 4.258572 16 17 18 19 16 O 0.000000 17 O 2.618140 0.000000 18 H 4.499999 6.194712 0.000000 19 H 4.948641 4.871308 3.722531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462869 0.7650786 0.7483270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1529154962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.118447512623E-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 0.000290348 -0.000064477 0.000291533 2 6 0.000233470 -0.000048351 0.000246421 3 6 0.000196841 -0.000031659 0.000203442 4 6 0.000223626 -0.000024567 0.000202185 5 6 0.000336753 -0.000036648 0.000312644 6 6 0.000353769 -0.000052349 0.000344427 7 1 0.000009483 -0.000000868 0.000011165 8 1 0.000024639 -0.000006367 0.000025120 9 1 0.000015979 -0.000004704 0.000018005 10 6 0.000143028 -0.000024940 0.000163292 11 6 0.000141880 0.000002638 0.000114535 12 1 0.000033451 -0.000000856 0.000032339 13 1 0.000036934 -0.000003449 0.000034337 14 1 0.000014121 0.000001131 0.000010181 15 16 -0.001159999 0.000108103 -0.001213699 16 8 -0.000833987 0.000046388 -0.000818865 17 8 -0.000073805 0.000144541 0.000006041 18 1 0.000002920 -0.000000982 0.000003415 19 1 0.000010549 -0.000002584 0.000013482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213699 RMS 0.000303085 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 = 0.006818887 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09626 # 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 -0.429780 -0.385100 1.866648 2 6 0 0.101995 0.790800 1.478286 3 6 0 1.242213 0.867948 0.548039 4 6 0 1.786646 -0.418747 0.037169 5 6 0 1.139315 -1.657668 0.505120 6 6 0 0.101107 -1.645944 1.363233 7 1 0 2.577996 2.185800 -0.481332 8 1 0 -1.268900 -0.436382 2.561164 9 1 0 -0.282897 1.739431 1.854842 10 6 0 1.743332 2.063006 0.193133 11 6 0 2.819355 -0.481193 -0.819787 12 1 0 1.540571 -2.592007 0.109911 13 1 0 -0.375951 -2.562946 1.705332 14 1 0 3.216312 -1.410245 -1.202807 15 16 0 -1.602441 0.368706 -1.040964 16 8 0 -1.015147 -0.724179 -1.707762 17 8 0 -2.798359 0.617834 -0.337628 18 1 0 3.335652 0.387072 -1.202270 19 1 0 1.358037 3.002295 0.560125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874139 2.525445 1.487608 0.000000 5 C 2.436237 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439459 2.878597 2.470931 1.346986 7 H 4.601007 3.452059 2.140247 2.771055 4.220799 8 H 1.090460 2.134937 3.472699 3.963234 3.393870 9 H 2.129635 1.090796 2.189333 3.499239 3.922336 10 C 3.676451 2.442153 1.343593 2.487026 3.782273 11 C 4.216996 3.779306 2.485660 1.343414 2.441723 12 H 3.440763 3.922414 3.500323 2.188356 1.090956 13 H 2.184475 3.395231 3.965957 3.472345 2.134494 14 H 4.875086 4.661741 3.486070 2.136481 2.700398 15 S 3.224526 3.070812 3.296396 3.642576 3.743500 16 O 3.637862 3.700550 3.566396 3.314833 3.226446 17 O 3.387459 3.426298 4.144055 4.715639 4.625302 18 H 4.918637 4.219586 2.770795 2.141255 3.452541 19 H 4.046942 2.703954 2.137522 3.487222 4.665418 6 7 8 9 10 6 C 0.000000 7 H 4.921349 0.000000 8 H 2.185177 5.561586 0.000000 9 H 3.442369 3.720439 2.491035 0.000000 10 C 4.221652 1.080114 4.574719 2.640375 0.000000 11 C 3.675744 2.699197 5.305344 4.659269 2.942241 12 H 2.130236 4.924760 4.306796 5.013100 4.660170 13 H 1.088810 6.004823 2.460098 4.305979 5.308251 14 H 4.042847 3.722837 5.935740 5.613745 4.022659 15 S 3.569462 4.592502 3.706042 3.464935 3.948144 16 O 3.395097 4.783596 4.286134 4.392916 4.357867 17 O 4.052719 5.602176 3.442908 3.520292 4.795538 18 H 4.601873 2.080677 6.003616 4.926327 2.700256 19 H 4.881699 1.799889 4.767541 2.442085 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493846 0.000000 14 H 1.080470 2.434727 4.763438 0.000000 15 S 4.508162 4.468652 4.200119 5.139186 0.000000 16 O 3.943468 3.650261 3.929229 4.316353 1.408521 17 O 5.744480 5.415689 4.489890 6.406084 1.409599 18 H 1.080157 3.717397 5.561721 1.801275 4.940760 19 H 4.021729 5.615356 5.940548 5.102119 4.273605 16 17 18 19 16 O 0.000000 17 O 2.618800 0.000000 18 H 4.518832 6.198947 0.000000 19 H 4.966077 4.875166 3.722417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407377 0.7592320 0.7429449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7095437886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.119953407197E-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 0.000276794 -0.000056172 0.000280866 2 6 0.000229112 -0.000041589 0.000243803 3 6 0.000186790 -0.000025840 0.000194421 4 6 0.000203255 -0.000018824 0.000184031 5 6 0.000295045 -0.000029379 0.000271725 6 6 0.000319601 -0.000044427 0.000309650 7 1 0.000008501 -0.000000578 0.000010231 8 1 0.000024070 -0.000005590 0.000024966 9 1 0.000016695 -0.000003876 0.000019184 10 6 0.000137021 -0.000020014 0.000156786 11 6 0.000133107 0.000004869 0.000109328 12 1 0.000028474 -0.000000939 0.000026682 13 1 0.000032842 -0.000003063 0.000030312 14 1 0.000012707 0.000001192 0.000009157 15 16 -0.001098380 0.000100181 -0.001150576 16 8 -0.000768845 0.000022008 -0.000736836 17 8 -0.000051529 0.000124500 -0.000001648 18 1 0.000004050 -0.000000368 0.000004350 19 1 0.000010690 -0.000002092 0.000013567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150576 RMS 0.000282706 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 = 0.007705453 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.39948 # 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 -0.421903 -0.386478 1.874659 2 6 0 0.108603 0.789607 1.485419 3 6 0 1.247447 0.867232 0.553587 4 6 0 1.792172 -0.419167 0.042325 5 6 0 1.147264 -1.658440 0.512514 6 6 0 0.109962 -1.647129 1.371673 7 1 0 2.580898 2.185716 -0.478030 8 1 0 -1.260570 -0.438191 2.569621 9 1 0 -0.277003 1.738106 1.861476 10 6 0 1.747232 2.062523 0.197582 11 6 0 2.823169 -0.481045 -0.816746 12 1 0 1.549668 -2.592675 0.118276 13 1 0 -0.365467 -2.564398 1.715346 14 1 0 3.220494 -1.409896 -1.199842 15 16 0 -1.613426 0.369580 -1.053579 16 8 0 -1.031117 -0.723999 -1.723088 17 8 0 -2.800698 0.620734 -0.336860 18 1 0 3.337646 0.387541 -1.200932 19 1 0 1.361738 3.001633 0.564821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347635 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874134 2.525482 1.487594 0.000000 5 C 2.436311 2.831660 2.527991 1.474035 0.000000 6 C 1.457777 2.439389 2.878393 2.470807 1.346951 7 H 4.600885 3.452028 2.140263 2.770970 4.220666 8 H 1.090416 2.134857 3.472559 3.963183 3.393871 9 H 2.129560 1.090762 2.189279 3.499232 3.922341 10 C 3.676321 2.442118 1.343594 2.486948 3.782156 11 C 4.217001 3.779337 2.485671 1.343423 2.441689 12 H 3.440826 3.922446 3.500255 2.188312 1.090939 13 H 2.184469 3.395138 3.965761 3.472235 2.134460 14 H 4.875140 4.661792 3.486077 2.136498 2.700411 15 S 3.250528 3.096501 3.318921 3.663499 3.766553 16 O 3.664539 3.726189 3.592648 3.343735 3.258287 17 O 3.400582 3.437041 4.152244 4.724365 4.637075 18 H 4.918595 4.219580 2.770807 2.141251 3.452493 19 H 4.046770 2.703869 2.137489 3.487141 4.665300 6 7 8 9 10 6 C 0.000000 7 H 4.921141 0.000000 8 H 2.185169 5.561469 0.000000 9 H 3.442305 3.720382 2.491012 0.000000 10 C 4.221452 1.080105 4.574604 2.640325 0.000000 11 C 3.675652 2.699081 5.305302 4.659246 2.942149 12 H 2.130215 4.924635 4.306777 5.013097 4.660062 13 H 1.088819 6.004627 2.460031 4.305894 5.308060 14 H 4.042818 3.722703 5.935738 5.613739 4.022559 15 S 3.594306 4.606730 3.728885 3.486609 3.965537 16 O 3.425168 4.802423 4.308327 4.413587 4.378687 17 O 4.066230 5.606307 3.455567 3.528490 4.800838 18 H 4.601752 2.080550 6.003540 4.926262 2.700152 19 H 4.881490 1.799892 4.767401 2.441984 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493828 0.000000 14 H 1.080459 2.434760 4.763434 0.000000 15 S 4.523608 4.489250 4.222864 5.153126 0.000000 16 O 3.966863 3.680084 3.956385 4.338253 1.408276 17 O 5.750833 5.427599 4.504106 6.412717 1.409389 18 H 1.080152 3.717372 5.561624 1.801251 4.953297 19 H 4.021636 5.615247 5.940341 5.102019 4.289350 16 17 18 19 16 O 0.000000 17 O 2.619418 0.000000 18 H 4.538090 6.203246 0.000000 19 H 4.984037 4.879301 3.722308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352542 0.7534568 0.7375395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2703356778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.121350729644E-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=2.05D-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=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264458 -0.000048528 0.000271525 2 6 0.000226144 -0.000035203 0.000242675 3 6 0.000177804 -0.000020427 0.000186835 4 6 0.000184719 -0.000013525 0.000167982 5 6 0.000257020 -0.000022854 0.000235166 6 6 0.000287955 -0.000037017 0.000277808 7 1 0.000007407 -0.000000318 0.000009306 8 1 0.000023600 -0.000004879 0.000024825 9 1 0.000017547 -0.000003108 0.000020450 10 6 0.000130806 -0.000015467 0.000150279 11 6 0.000124512 0.000007061 0.000104258 12 1 0.000023919 -0.000000939 0.000021695 13 1 0.000028998 -0.000002733 0.000026615 14 1 0.000011338 0.000001276 0.000008180 15 16 -0.001041072 0.000090569 -0.001091165 16 8 -0.000710551 0.000000627 -0.000665933 17 8 -0.000030368 0.000106927 -0.000009204 18 1 0.000004993 0.000000197 0.000005135 19 1 0.000010772 -0.000001659 0.000013569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091165 RMS 0.000264414 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 = 0.008714977 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.70269 # 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 -0.413807 -0.387742 1.882985 2 6 0 0.115611 0.788519 1.493070 3 6 0 1.252806 0.866623 0.559321 4 6 0 1.797566 -0.419478 0.047378 5 6 0 1.154694 -1.659070 0.519352 6 6 0 0.118504 -1.648172 1.379811 7 1 0 2.583668 2.185732 -0.474871 8 1 0 -1.251806 -0.439886 2.578651 9 1 0 -0.270352 1.736866 1.869043 10 6 0 1.751224 2.062141 0.202159 11 6 0 2.826993 -0.480812 -0.813625 12 1 0 1.557795 -2.593169 0.125552 13 1 0 -0.355541 -2.565688 1.724762 14 1 0 3.224497 -1.409455 -1.197008 15 16 0 -1.624529 0.370370 -1.066495 16 8 0 -1.047001 -0.724237 -1.737988 17 8 0 -2.802802 0.623485 -0.336139 18 1 0 3.339976 0.388066 -1.199130 19 1 0 1.365723 3.001068 0.569859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874131 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527913 1.473985 0.000000 6 C 1.457815 2.439324 2.878200 2.470691 1.346921 7 H 4.600773 3.452000 2.140279 2.770888 4.220539 8 H 1.090373 2.134782 3.472426 3.963134 3.393871 9 H 2.129491 1.090727 2.189225 3.499224 3.922346 10 C 3.676202 2.442088 1.343596 2.486873 3.782046 11 C 4.217007 3.779370 2.485684 1.343432 2.441660 12 H 3.440886 3.922475 3.500190 2.188271 1.090922 13 H 2.184463 3.395050 3.965576 3.472133 2.134427 14 H 4.875194 4.661843 3.486085 2.136512 2.700423 15 S 3.277196 3.123189 3.341946 3.684469 3.789145 16 O 3.691288 3.752310 3.619057 3.372236 3.288915 17 O 3.413853 3.448243 4.160399 4.732679 4.647978 18 H 4.918557 4.219578 2.770821 2.141248 3.452450 19 H 4.046611 2.703789 2.137456 3.487064 4.665187 6 7 8 9 10 6 C 0.000000 7 H 4.920945 0.000000 8 H 2.185160 5.561361 0.000000 9 H 3.442243 3.720329 2.490993 0.000000 10 C 4.221263 1.080096 4.574499 2.640280 0.000000 11 C 3.675568 2.698966 5.305263 4.659222 2.942058 12 H 2.130198 4.924511 4.306760 5.013091 4.659956 13 H 1.088828 6.004443 2.459969 4.305815 5.307879 14 H 4.042793 3.722568 5.935735 5.613731 4.022459 15 S 3.618990 4.621091 3.752670 3.509770 3.983376 16 O 3.454378 4.821322 4.330840 4.435186 4.399788 17 O 4.079086 5.610163 3.468768 3.537760 4.806106 18 H 4.601640 2.080422 6.003466 4.926198 2.700050 19 H 4.881292 1.799896 4.767271 2.441890 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637227 0.000000 13 H 4.573690 2.493810 0.000000 14 H 1.080449 2.434797 4.763433 0.000000 15 S 4.539218 4.508960 4.245219 5.166997 0.000000 16 O 3.990179 3.708187 3.982424 4.359803 1.408050 17 O 5.756914 5.438275 4.517436 6.418900 1.409190 18 H 1.080147 3.717353 5.561534 1.801228 4.966308 19 H 4.021546 5.615139 5.940145 5.101919 4.305791 16 17 18 19 16 O 0.000000 17 O 2.619995 0.000000 18 H 4.557758 6.207568 0.000000 19 H 5.002529 4.883680 3.722201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298290 0.7477601 0.7321304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8357295525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.122651768790E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 0.000253234 -0.000041574 0.000263183 2 6 0.000223934 -0.000029246 0.000242216 3 6 0.000169588 -0.000015414 0.000180260 4 6 0.000167773 -0.000008667 0.000153713 5 6 0.000222355 -0.000016976 0.000202473 6 6 0.000258834 -0.000030062 0.000248870 7 1 0.000006239 -0.000000089 0.000008457 8 1 0.000023230 -0.000004245 0.000024665 9 1 0.000018466 -0.000002464 0.000021667 10 6 0.000124597 -0.000011289 0.000143938 11 6 0.000116304 0.000009168 0.000099461 12 1 0.000019733 -0.000000814 0.000017317 13 1 0.000025433 -0.000002415 0.000023255 14 1 0.000010039 0.000001391 0.000007276 15 16 -0.000987260 0.000079530 -0.001034659 16 8 -0.000658692 -0.000017842 -0.000604880 17 8 -0.000010413 0.000091604 -0.000016529 18 1 0.000005784 0.000000691 0.000005815 19 1 0.000010820 -0.000001286 0.000013502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034659 RMS 0.000247919 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 = 0.009815041 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00591 # 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 -0.405500 -0.388879 1.891630 2 6 0 0.123032 0.787545 1.501263 3 6 0 1.258286 0.866129 0.565244 4 6 0 1.802813 -0.419672 0.052326 5 6 0 1.161571 -1.659552 0.525618 6 6 0 0.126697 -1.649066 1.387621 7 1 0 2.586270 2.185855 -0.471889 8 1 0 -1.242606 -0.441453 2.588269 9 1 0 -0.262903 1.735721 1.877594 10 6 0 1.755291 2.061868 0.206851 11 6 0 2.830810 -0.480488 -0.810432 12 1 0 1.564904 -2.593487 0.131711 13 1 0 -0.346230 -2.566803 1.733541 14 1 0 3.228294 -1.408918 -1.194322 15 16 0 -1.635713 0.371045 -1.079672 16 8 0 -1.062795 -0.724890 -1.752505 17 8 0 -2.804644 0.626095 -0.335473 18 1 0 3.342639 0.388654 -1.196862 19 1 0 1.369980 3.000608 0.575230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874131 2.525560 1.487575 0.000000 5 C 2.436454 2.831736 2.527842 1.473939 0.000000 6 C 1.457850 2.439262 2.878020 2.470584 1.346894 7 H 4.600670 3.451976 2.140296 2.770809 4.220420 8 H 1.090329 2.134710 3.472299 3.963087 3.393871 9 H 2.129426 1.090692 2.189171 3.499215 3.922352 10 C 3.676093 2.442063 1.343597 2.486801 3.781942 11 C 4.217017 3.779405 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394968 3.965401 3.472037 2.134396 14 H 4.875247 4.661896 3.486092 2.136524 2.700436 15 S 3.304473 3.150854 3.365425 3.705416 3.811177 16 O 3.718152 3.778975 3.645644 3.400335 3.318318 17 O 3.427251 3.459907 4.168490 4.740535 4.657952 18 H 4.918524 4.219580 2.770835 2.141244 3.452411 19 H 4.046463 2.703713 2.137423 3.486989 4.665081 6 7 8 9 10 6 C 0.000000 7 H 4.920761 0.000000 8 H 2.185149 5.561260 0.000000 9 H 3.442186 3.720280 2.490977 0.000000 10 C 4.221086 1.080087 4.574403 2.640239 0.000000 11 C 3.675491 2.698851 5.305226 4.659198 2.941969 12 H 2.130183 4.924391 4.306743 5.013085 4.659852 13 H 1.088836 6.004268 2.459912 4.305741 5.307709 14 H 4.042772 3.722431 5.935734 5.613722 4.022360 15 S 3.643414 4.635523 3.777363 3.534455 4.001616 16 O 3.482726 4.840257 4.353732 4.457808 4.421166 17 O 4.091231 5.613681 3.482512 3.548152 4.811296 18 H 4.601536 2.080292 6.003396 4.926135 2.699950 19 H 4.881106 1.799901 4.767150 2.441803 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573630 2.493793 0.000000 14 H 1.080438 2.434838 4.763434 0.000000 15 S 4.554934 4.527675 4.267070 5.180731 0.000000 16 O 4.013402 3.734531 4.007321 4.380971 1.407840 17 O 5.762678 5.447652 4.529815 6.424581 1.409000 18 H 1.080141 3.717339 5.561451 1.801206 4.979762 19 H 4.021457 5.615033 5.939960 5.101819 4.322903 16 17 18 19 16 O 0.000000 17 O 2.620530 0.000000 18 H 4.577834 6.211880 0.000000 19 H 5.021561 4.888269 3.722096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244588 0.7421492 0.7267356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4061891876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000489 -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) = -0.123867178850E-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 0.000242926 -0.000035333 0.000255437 2 6 0.000221954 -0.000023761 0.000241738 3 6 0.000161901 -0.000010807 0.000174349 4 6 0.000152230 -0.000004247 0.000140952 5 6 0.000190817 -0.000011662 0.000173265 6 6 0.000232132 -0.000023500 0.000222664 7 1 0.000005034 0.000000108 0.000007728 8 1 0.000022951 -0.000003699 0.000024445 9 1 0.000019402 -0.000001990 0.000022726 10 6 0.000118530 -0.000007466 0.000137847 11 6 0.000108612 0.000011154 0.000095000 12 1 0.000015878 -0.000000528 0.000013503 13 1 0.000022162 -0.000002072 0.000020220 14 1 0.000008826 0.000001541 0.000006464 15 16 -0.000936116 0.000067341 -0.000980173 16 8 -0.000612751 -0.000033524 -0.000552389 17 8 0.000008231 0.000078328 -0.000023565 18 1 0.000006439 0.000001094 0.000006415 19 1 0.000010843 -0.000000978 0.000013373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980173 RMS 0.000232915 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 = 0.010976165 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30912 # 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 -0.396993 -0.389882 1.900588 2 6 0 0.130867 0.786692 1.510001 3 6 0 1.263878 0.865755 0.571354 4 6 0 1.807897 -0.419745 0.057163 5 6 0 1.167869 -1.659880 0.531298 6 6 0 0.134512 -1.649801 1.395086 7 1 0 2.588678 2.186091 -0.469103 8 1 0 -1.232977 -0.442881 2.598475 9 1 0 -0.254637 1.734680 1.887149 10 6 0 1.759417 2.061711 0.211648 11 6 0 2.834611 -0.480068 -0.807168 12 1 0 1.570964 -2.593626 0.136743 13 1 0 -0.337570 -2.567737 1.741656 14 1 0 3.231870 -1.408280 -1.191788 15 16 0 -1.646941 0.371576 -1.093058 16 8 0 -1.078506 -0.725954 -1.766689 17 8 0 -2.806199 0.628574 -0.334868 18 1 0 3.345629 0.389308 -1.194126 19 1 0 1.374495 3.000259 0.580921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473438 0.000000 4 C 2.874133 2.525600 1.487568 0.000000 5 C 2.436522 2.831775 2.527776 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 4.600576 3.451956 2.140312 2.770733 4.220308 8 H 1.090287 2.134642 3.472180 3.963043 3.393872 9 H 2.129368 1.090658 2.189117 3.499206 3.922358 10 C 3.675993 2.442041 1.343599 2.486733 3.781844 11 C 4.217029 3.779442 2.485712 1.343447 2.441613 12 H 3.441001 3.922533 3.500071 2.188201 1.090889 13 H 2.184455 3.394892 3.965237 3.471947 2.134366 14 H 4.875301 4.661950 3.486100 2.136534 2.700449 15 S 3.332282 3.179440 3.389299 3.726272 3.832558 16 O 3.745173 3.806229 3.672430 3.428049 3.346515 17 O 3.440754 3.472017 4.176484 4.747898 4.666956 18 H 4.918496 4.219586 2.770850 2.141240 3.452375 19 H 4.046325 2.703641 2.137390 3.486917 4.664982 6 7 8 9 10 6 C 0.000000 7 H 4.920589 0.000000 8 H 2.185137 5.561167 0.000000 9 H 3.442132 3.720234 2.490965 0.000000 10 C 4.220919 1.080077 4.574313 2.640202 0.000000 11 C 3.675422 2.698736 5.305191 4.659174 2.941882 12 H 2.130170 4.924275 4.306728 5.013080 4.659751 13 H 1.088843 6.004104 2.459858 4.305674 5.307548 14 H 4.042755 3.722294 5.935734 5.613713 4.022261 15 S 3.667479 4.649974 3.802910 3.560645 4.020209 16 O 3.510231 4.859216 4.377059 4.481519 4.442825 17 O 4.102623 5.616812 3.496791 3.559676 4.816368 18 H 4.601440 2.080159 6.003331 4.926073 2.699852 19 H 4.880930 1.799906 4.767038 2.441720 1.079537 11 12 13 14 15 11 C 0.000000 12 H 2.637214 0.000000 13 H 4.573576 2.493776 0.000000 14 H 1.080428 2.434881 4.763437 0.000000 15 S 4.570704 4.545299 4.288312 5.194269 0.000000 16 O 4.036536 3.759114 4.031083 4.401752 1.407647 17 O 5.768092 5.455689 4.541198 6.429724 1.408821 18 H 1.080134 3.717329 5.561374 1.801185 4.993624 19 H 4.021369 5.614930 5.939785 5.101720 4.340651 16 17 18 19 16 O 0.000000 17 O 2.621026 0.000000 18 H 4.598326 6.216152 0.000000 19 H 5.041146 4.893032 3.721992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191445 0.7366315 0.7213703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9821582270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.125005884507E-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=9.79D-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 0.000233270 -0.000029803 0.000247852 2 6 0.000219765 -0.000018779 0.000240685 3 6 0.000154553 -0.000006603 0.000168803 4 6 0.000137955 -0.000000274 0.000129477 5 6 0.000162217 -0.000006843 0.000147218 6 6 0.000207698 -0.000017288 0.000198956 7 1 0.000003821 0.000000278 0.000007144 8 1 0.000022737 -0.000003244 0.000024117 9 1 0.000020301 -0.000001718 0.000023543 10 6 0.000112675 -0.000003985 0.000132027 11 6 0.000101487 0.000012997 0.000090866 12 1 0.000012331 -0.000000055 0.000010222 13 1 0.000019181 -0.000001677 0.000017494 14 1 0.000007713 0.000001730 0.000005750 15 16 -0.000886812 0.000054289 -0.000926806 16 8 -0.000572140 -0.000046585 -0.000507209 17 8 0.000025435 0.000066909 -0.000030277 18 1 0.000006963 0.000001388 0.000006953 19 1 0.000010850 -0.000000736 0.000013185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926806 RMS 0.000219096 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 = 0.012173340 at pt 143 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61233 # 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 -0.388301 -0.390744 1.909843 2 6 0 0.139104 0.785965 1.519268 3 6 0 1.269571 0.865505 0.577642 4 6 0 1.812809 -0.419693 0.061887 5 6 0 1.173575 -1.660051 0.536391 6 6 0 0.141931 -1.650372 1.402195 7 1 0 2.590883 2.186444 -0.466514 8 1 0 -1.222930 -0.444165 2.609253 9 1 0 -0.245560 1.733747 1.897693 10 6 0 1.763590 2.061672 0.216542 11 6 0 2.838387 -0.479550 -0.803835 12 1 0 1.575963 -2.593583 0.140653 13 1 0 -0.329586 -2.568482 1.749097 14 1 0 3.235218 -1.407540 -1.189403 15 16 0 -1.658174 0.371938 -1.106597 16 8 0 -1.094155 -0.727416 -1.780598 17 8 0 -2.807447 0.630936 -0.334333 18 1 0 3.348942 0.390031 -1.190924 19 1 0 1.379257 3.000025 0.586922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874137 2.525641 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470390 1.346848 7 H 4.600490 3.451940 2.140328 2.770660 4.220202 8 H 1.090245 2.134579 3.472066 3.963002 3.393873 9 H 2.129315 1.090625 2.189064 3.499196 3.922366 10 C 3.675901 2.442023 1.343601 2.486667 3.781751 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922562 3.500018 2.188172 1.090874 13 H 2.184452 3.394821 3.965083 3.471862 2.134337 14 H 4.875355 4.662004 3.486108 2.136542 2.700463 15 S 3.360532 3.208862 3.413497 3.746966 3.853206 16 O 3.772391 3.834106 3.699445 3.455413 3.373551 17 O 3.454334 3.484542 4.184351 4.754742 4.674967 18 H 4.918471 4.219593 2.770863 2.141237 3.452344 19 H 4.046195 2.703573 2.137357 3.486848 4.664887 6 7 8 9 10 6 C 0.000000 7 H 4.920426 0.000000 8 H 2.185125 5.561080 0.000000 9 H 3.442082 3.720191 2.490957 0.000000 10 C 4.220761 1.080068 4.574231 2.640169 0.000000 11 C 3.675359 2.698623 5.305160 4.659149 2.941797 12 H 2.130160 4.924162 4.306714 5.013075 4.659652 13 H 1.088851 6.003948 2.459808 4.305614 5.307395 14 H 4.042743 3.722157 5.935736 5.613703 4.022163 15 S 3.691091 4.664400 3.829230 3.588282 4.039105 16 O 3.536938 4.878207 4.400864 4.506358 4.464783 17 O 4.113238 5.619523 3.511585 3.572310 4.821291 18 H 4.601351 2.080029 6.003269 4.926010 2.699756 19 H 4.880762 1.799911 4.766933 2.441641 1.079538 11 12 13 14 15 11 C 0.000000 12 H 2.637215 0.000000 13 H 4.573527 2.493760 0.000000 14 H 1.080417 2.434928 4.763444 0.000000 15 S 4.586476 4.561753 4.308852 5.207560 0.000000 16 O 4.059605 3.781972 4.053744 4.422165 1.407471 17 O 5.773132 5.462364 4.551566 6.434308 1.408652 18 H 1.080128 3.717325 5.561303 1.801165 5.007859 19 H 4.021283 5.614829 5.939619 5.101623 4.358995 16 17 18 19 16 O 0.000000 17 O 2.621483 0.000000 18 H 4.619255 6.220363 0.000000 19 H 5.061298 4.897936 3.721890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138910 0.7312127 0.7160471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5640154433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.126075070314E-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 0.000223982 -0.000024977 0.000240021 2 6 0.000217008 -0.000014312 0.000238618 3 6 0.000147394 -0.000002806 0.000163377 4 6 0.000124843 0.000003257 0.000119094 5 6 0.000136409 -0.000002462 0.000124062 6 6 0.000185338 -0.000011393 0.000177476 7 1 0.000002631 0.000000422 0.000006712 8 1 0.000022552 -0.000002880 0.000023637 9 1 0.000021121 -0.000001659 0.000024061 10 6 0.000107069 -0.000000830 0.000126462 11 6 0.000094936 0.000014676 0.000087022 12 1 0.000009078 0.000000612 0.000007441 13 1 0.000016481 -0.000001216 0.000015046 14 1 0.000006705 0.000001955 0.000005136 15 16 -0.000838544 0.000040675 -0.000873721 16 8 -0.000536240 -0.000057231 -0.000468180 17 8 0.000041039 0.000057162 -0.000036634 18 1 0.000007358 0.000001565 0.000007436 19 1 0.000010841 -0.000000558 0.000012934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873721 RMS 0.000206171 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 = 0.013390654 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91555 # 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 -0.379444 -0.391462 1.919372 2 6 0 0.147723 0.785366 1.529036 3 6 0 1.275355 0.865383 0.584095 4 6 0 1.817544 -0.419514 0.066496 5 6 0 1.178687 -1.660061 0.540905 6 6 0 0.148944 -1.650776 1.408944 7 1 0 2.592884 2.186917 -0.464112 8 1 0 -1.212491 -0.445302 2.620570 9 1 0 -0.235697 1.732924 1.909187 10 6 0 1.767805 2.061755 0.221529 11 6 0 2.842139 -0.478932 -0.800429 12 1 0 1.579911 -2.593355 0.143467 13 1 0 -0.322285 -2.569035 1.755866 14 1 0 3.238342 -1.406695 -1.187158 15 16 0 -1.669371 0.372104 -1.120227 16 8 0 -1.109774 -0.729262 -1.794296 17 8 0 -2.808376 0.633198 -0.333875 18 1 0 3.352576 0.390826 -1.187260 19 1 0 1.384252 2.999911 0.593221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470303 1.346828 7 H 4.600410 3.451927 2.140345 2.770592 4.220101 8 H 1.090204 2.134519 3.471959 3.962963 3.393873 9 H 2.129269 1.090593 2.189012 3.499186 3.922375 10 C 3.675816 2.442009 1.343603 2.486605 3.781663 11 C 4.217057 3.779515 2.485740 1.343460 2.441581 12 H 3.441111 3.922591 3.499968 2.188145 1.090860 13 H 2.184451 3.394755 3.964937 3.471783 2.134310 14 H 4.875409 4.662056 3.486115 2.136549 2.700477 15 S 3.389117 3.239014 3.437943 3.767433 3.873047 16 O 3.799845 3.862632 3.726724 3.482482 3.399501 17 O 3.467962 3.497444 4.192068 4.761054 4.681981 18 H 4.918447 4.219598 2.770876 2.141233 3.452316 19 H 4.046073 2.703509 2.137324 3.486782 4.664797 6 7 8 9 10 6 C 0.000000 7 H 4.920271 0.000000 8 H 2.185112 5.561000 0.000000 9 H 3.442037 3.720152 2.490956 0.000000 10 C 4.220610 1.080058 4.574155 2.640140 0.000000 11 C 3.675302 2.698516 5.305129 4.659121 2.941715 12 H 2.130153 4.924050 4.306702 5.013072 4.659555 13 H 1.088858 6.003798 2.459761 4.305561 5.307248 14 H 4.042734 3.722024 5.935738 5.613690 4.022067 15 S 3.714165 4.678767 3.856223 3.617265 4.058252 16 O 3.562907 4.897261 4.425181 4.532346 4.487069 17 O 4.123069 5.621799 3.526862 3.586001 4.826042 18 H 4.601268 2.079908 6.003209 4.925943 2.699665 19 H 4.880602 1.799918 4.766834 2.441568 1.079539 11 12 13 14 15 11 C 0.000000 12 H 2.637223 0.000000 13 H 4.573484 2.493746 0.000000 14 H 1.080407 2.434979 4.763454 0.000000 15 S 4.602202 4.576976 4.328609 5.220561 0.000000 16 O 4.082653 3.803180 4.075359 4.442257 1.407310 17 O 5.777788 5.467683 4.560917 6.438327 1.408493 18 H 1.080122 3.717326 5.561238 1.801147 5.022430 19 H 4.021199 5.614729 5.939458 5.101527 4.377887 16 17 18 19 16 O 0.000000 17 O 2.621903 0.000000 18 H 4.640653 6.224496 0.000000 19 H 5.082040 4.902955 3.721792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087068 0.7258972 0.7107750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1520386787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000477 -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) = -0.127080270245E-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=4.40D-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 0.000214790 -0.000020824 0.000231601 2 6 0.000213405 -0.000010357 0.000235220 3 6 0.000140313 0.000000583 0.000157870 4 6 0.000112800 0.000006353 0.000109628 5 6 0.000113255 0.000001527 0.000103547 6 6 0.000164854 -0.000005804 0.000157944 7 1 0.000001495 0.000000545 0.000006426 8 1 0.000022365 -0.000002603 0.000022978 9 1 0.000021819 -0.000001801 0.000024247 10 6 0.000101727 0.000002017 0.000121123 11 6 0.000088938 0.000016182 0.000083411 12 1 0.000006116 0.000001461 0.000005130 13 1 0.000014047 -0.000000686 0.000012853 14 1 0.000005802 0.000002210 0.000004617 15 16 -0.000790602 0.000026734 -0.000820255 16 8 -0.000504461 -0.000065629 -0.000434209 17 8 0.000054904 0.000048911 -0.000042621 18 1 0.000007626 0.000001618 0.000007867 19 1 0.000010808 -0.000000436 0.000012624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820255 RMS 0.000193880 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 = 0.014625797 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.21876 # 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 -0.370444 -0.392037 1.929143 2 6 0 0.156696 0.784893 1.539263 3 6 0 1.281220 0.865388 0.590701 4 6 0 1.822105 -0.419205 0.070992 5 6 0 1.183213 -1.659906 0.544855 6 6 0 0.155548 -1.651010 1.415329 7 1 0 2.594695 2.187514 -0.461873 8 1 0 -1.201689 -0.446292 2.632381 9 1 0 -0.225086 1.732210 1.921571 10 6 0 1.772058 2.061962 0.226610 11 6 0 2.845870 -0.478213 -0.796949 12 1 0 1.582832 -2.592938 0.145226 13 1 0 -0.315665 -2.569392 1.761969 14 1 0 3.241256 -1.405745 -1.185039 15 16 0 -1.680493 0.372053 -1.133883 16 8 0 -1.125412 -0.731475 -1.807849 17 8 0 -2.808980 0.635378 -0.333504 18 1 0 3.356527 0.391692 -1.183143 19 1 0 1.389471 2.999916 0.599808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469926 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 4.600335 3.451917 2.140361 2.770528 4.220002 8 H 1.090163 2.134464 3.471858 3.962925 3.393874 9 H 2.129228 1.090563 2.188962 3.499175 3.922385 10 C 3.675737 2.441998 1.343604 2.486546 3.781576 11 C 4.217070 3.779548 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499920 2.188122 1.090847 13 H 2.184451 3.394695 3.964798 3.471709 2.134284 14 H 4.875460 4.662105 3.486121 2.136554 2.700494 15 S 3.417922 3.269773 3.462559 3.787612 3.892021 16 O 3.827571 3.891829 3.754316 3.509332 3.424464 17 O 3.481611 3.510677 4.199619 4.766835 4.688012 18 H 4.918421 4.219600 2.770886 2.141229 3.452292 19 H 4.045958 2.703449 2.137290 3.486719 4.664708 6 7 8 9 10 6 C 0.000000 7 H 4.920121 0.000000 8 H 2.185098 5.560924 0.000000 9 H 3.441997 3.720117 2.490959 0.000000 10 C 4.220464 1.080048 4.574084 2.640116 0.000000 11 C 3.675250 2.698419 5.305097 4.659087 2.941638 12 H 2.130147 4.923937 4.306690 5.013071 4.659455 13 H 1.088865 6.003651 2.459717 4.305515 5.307104 14 H 4.042729 3.721897 5.935740 5.613672 4.021975 15 S 3.736618 4.693051 3.883772 3.647470 4.077603 16 O 3.588214 4.916436 4.450032 4.559484 4.509728 17 O 4.132120 5.623638 3.542580 3.600682 4.830609 18 H 4.601190 2.079806 6.003147 4.925870 2.699583 19 H 4.880446 1.799924 4.766741 2.441502 1.079540 11 12 13 14 15 11 C 0.000000 12 H 2.637238 0.000000 13 H 4.573445 2.493732 0.000000 14 H 1.080398 2.435037 4.763467 0.000000 15 S 4.617840 4.590924 4.347507 5.233240 0.000000 16 O 4.105746 3.822844 4.096002 4.462099 1.407166 17 O 5.782059 5.471675 4.569265 6.441790 1.408343 18 H 1.080116 3.717335 5.561178 1.801130 5.037299 19 H 4.021120 5.614628 5.939301 5.101434 4.397275 16 17 18 19 16 O 0.000000 17 O 2.622285 0.000000 18 H 4.662568 6.228543 0.000000 19 H 5.103403 4.908065 3.721701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036029 0.7206866 0.7055607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7463899037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000472 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) = -0.128025556267E-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=7.91D-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 0.000205459 -0.000017299 0.000222337 2 6 0.000208764 -0.000006895 0.000230299 3 6 0.000133241 0.000003567 0.000152141 4 6 0.000101754 0.000009022 0.000100935 5 6 0.000092622 0.000005163 0.000085440 6 6 0.000146055 -0.000000524 0.000140100 7 1 0.000000445 0.000000650 0.000006271 8 1 0.000022137 -0.000002404 0.000022123 9 1 0.000022361 -0.000002123 0.000024094 10 6 0.000096639 0.000004574 0.000115962 11 6 0.000083449 0.000017503 0.000079974 12 1 0.000003446 0.000002467 0.000003255 13 1 0.000011860 -0.000000092 0.000010890 14 1 0.000005004 0.000002488 0.000004183 15 16 -0.000742401 0.000012696 -0.000765975 16 8 -0.000476253 -0.000071948 -0.000404311 17 8 0.000066899 0.000041972 -0.000048214 18 1 0.000007770 0.000001552 0.000008245 19 1 0.000010748 -0.000000366 0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765975 RMS 0.000182016 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 = 0.015884086 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52198 # 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 -0.361325 -0.392469 1.939116 2 6 0 0.165994 0.784546 1.549904 3 6 0 1.287158 0.865523 0.597445 4 6 0 1.826496 -0.418766 0.075379 5 6 0 1.187171 -1.659583 0.548260 6 6 0 0.161745 -1.651072 1.421351 7 1 0 2.596336 2.188237 -0.459767 8 1 0 -1.190562 -0.447141 2.644628 9 1 0 -0.213776 1.731602 1.934770 10 6 0 1.776353 2.062294 0.231789 11 6 0 2.849588 -0.477392 -0.793389 12 1 0 1.584766 -2.592327 0.145983 13 1 0 -0.309716 -2.569551 1.767422 14 1 0 3.243978 -1.404688 -1.183025 15 16 0 -1.691498 0.371763 -1.147498 16 8 0 -1.141128 -0.734040 -1.821326 17 8 0 -2.809260 0.637499 -0.333231 18 1 0 3.360793 0.392628 -1.178581 19 1 0 1.394906 3.000042 0.606673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347187 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458000 2.439012 2.877260 2.470144 1.346796 7 H 4.600265 3.451910 2.140377 2.770469 4.219903 8 H 1.090124 2.134412 3.471763 3.962888 3.393875 9 H 2.129194 1.090534 2.188912 3.499161 3.922398 10 C 3.675662 2.441991 1.343606 2.486490 3.781489 11 C 4.217079 3.779574 2.485765 1.343470 2.441563 12 H 3.441217 3.922649 3.499873 2.188101 1.090835 13 H 2.184451 3.394639 3.964666 3.471640 2.134260 14 H 4.875507 4.662149 3.486126 2.136558 2.700514 15 S 3.446825 3.301006 3.487265 3.807446 3.910077 16 O 3.855605 3.921716 3.782278 3.536054 3.448557 17 O 3.495252 3.524196 4.206993 4.772095 4.693088 18 H 4.918391 4.219593 2.770895 2.141225 3.452272 19 H 4.045848 2.703393 2.137257 3.486659 4.664619 6 7 8 9 10 6 C 0.000000 7 H 4.919972 0.000000 8 H 2.185084 5.560852 0.000000 9 H 3.441962 3.720088 2.490969 0.000000 10 C 4.220320 1.080038 4.574017 2.640098 0.000000 11 C 3.675200 2.698336 5.305063 4.659046 2.941569 12 H 2.130144 4.923819 4.306680 5.013071 4.659352 13 H 1.088872 6.003502 2.459676 4.305476 5.306961 14 H 4.042727 3.721781 5.935737 5.613647 4.021889 15 S 3.758372 4.707235 3.911746 3.678750 4.097111 16 O 3.612946 4.935806 4.475433 4.587770 4.532820 17 O 4.140409 5.625056 3.558689 3.616273 4.834991 18 H 4.601115 2.079735 6.003080 4.925784 2.699514 19 H 4.880292 1.799932 4.766653 2.441443 1.079542 11 12 13 14 15 11 C 0.000000 12 H 2.637261 0.000000 13 H 4.573410 2.493720 0.000000 14 H 1.080388 2.435105 4.763484 0.000000 15 S 4.633349 4.603567 4.365479 5.245567 0.000000 16 O 4.128964 3.841098 4.115757 4.481780 1.407037 17 O 5.785956 5.474384 4.576640 6.444717 1.408203 18 H 1.080110 3.717351 5.561121 1.801114 5.052429 19 H 4.021047 5.614524 5.939145 5.101347 4.417109 16 17 18 19 16 O 0.000000 17 O 2.622634 0.000000 18 H 4.685060 6.232505 0.000000 19 H 5.125428 4.913251 3.721619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985922 0.7155806 0.7004083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3471197144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.128913806421E-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=4.57D-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 0.000195818 -0.000014340 0.000212078 2 6 0.000202997 -0.000003907 0.000223795 3 6 0.000126137 0.000006154 0.000146096 4 6 0.000091637 0.000011289 0.000092896 5 6 0.000074383 0.000008470 0.000069524 6 6 0.000128766 0.000004432 0.000123723 7 1 -0.000000496 0.000000741 0.000006228 8 1 0.000021829 -0.000002272 0.000021065 9 1 0.000022724 -0.000002595 0.000023606 10 6 0.000091796 0.000006859 0.000110936 11 6 0.000078412 0.000018631 0.000076651 12 1 0.000001071 0.000003596 0.000001777 13 1 0.000009902 0.000000553 0.000009126 14 1 0.000004307 0.000002779 0.000003824 15 16 -0.000693511 -0.000001208 -0.000710741 16 8 -0.000451101 -0.000076385 -0.000377628 17 8 0.000076877 0.000036165 -0.000053351 18 1 0.000007796 0.000001378 0.000008566 19 1 0.000010657 -0.000000341 0.000011826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710741 RMS 0.000170426 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 = 0.017172578 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82520 # 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 -0.352113 -0.392760 1.949249 2 6 0 0.175583 0.784320 1.560905 3 6 0 1.293164 0.865787 0.604314 4 6 0 1.830727 -0.418193 0.079662 5 6 0 1.190582 -1.659088 0.551145 6 6 0 0.167539 -1.650960 1.427009 7 1 0 2.597836 2.189089 -0.457753 8 1 0 -1.179153 -0.447851 2.657244 9 1 0 -0.201819 1.731095 1.948707 10 6 0 1.780696 2.062752 0.237073 11 6 0 2.853304 -0.476468 -0.789743 12 1 0 1.585761 -2.591515 0.145795 13 1 0 -0.304425 -2.569507 1.772235 14 1 0 3.246532 -1.403524 -1.181098 15 16 0 -1.702345 0.371217 -1.161005 16 8 0 -1.156992 -0.736945 -1.834796 17 8 0 -2.809221 0.639580 -0.333070 18 1 0 3.365372 0.393635 -1.173583 19 1 0 1.400552 3.000290 0.613809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874160 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458027 2.438972 2.877129 2.470071 1.346782 7 H 4.600196 3.451907 2.140393 2.770414 4.219799 8 H 1.090086 2.134366 3.471674 3.962851 3.393876 9 H 2.129166 1.090507 2.188865 3.499145 3.922411 10 C 3.675590 2.441988 1.343607 2.486437 3.781398 11 C 4.217082 3.779592 2.485775 1.343475 2.441560 12 H 3.441268 3.922678 3.499827 2.188084 1.090823 13 H 2.184453 3.394588 3.964539 3.471574 2.134237 14 H 4.875547 4.662185 3.486131 2.136562 2.700538 15 S 3.475697 3.332576 3.511983 3.826882 3.927165 16 O 3.883979 3.952314 3.810678 3.562754 3.471911 17 O 3.508858 3.537958 4.214193 4.776856 4.697248 18 H 4.918353 4.219575 2.770900 2.141220 3.452256 19 H 4.045741 2.703343 2.137225 3.486602 4.664528 6 7 8 9 10 6 C 0.000000 7 H 4.919822 0.000000 8 H 2.185070 5.560783 0.000000 9 H 3.441932 3.720065 2.490986 0.000000 10 C 4.220175 1.080029 4.573955 2.640086 0.000000 11 C 3.675153 2.698273 5.305021 4.658994 2.941509 12 H 2.130142 4.923693 4.306672 5.013073 4.659242 13 H 1.088880 6.003349 2.459637 4.305444 5.306814 14 H 4.042727 3.721680 5.935728 5.613612 4.021810 15 S 3.779349 4.721311 3.940003 3.710950 4.116732 16 O 3.637193 4.955467 4.501387 4.617193 4.556419 17 O 4.147957 5.626081 3.575137 3.632692 4.839196 18 H 4.601041 2.079707 6.003003 4.925683 2.699463 19 H 4.880138 1.799940 4.766569 2.441393 1.079545 11 12 13 14 15 11 C 0.000000 12 H 2.637295 0.000000 13 H 4.573379 2.493710 0.000000 14 H 1.080379 2.435186 4.763506 0.000000 15 S 4.648692 4.614883 4.382458 5.257518 0.000000 16 O 4.152403 3.858090 4.134710 4.501407 1.406922 17 O 5.789499 5.475870 4.583072 6.447136 1.408073 18 H 1.080104 3.717378 5.561066 1.801099 5.067782 19 H 4.020982 5.614413 5.938984 5.101266 4.437337 16 17 18 19 16 O 0.000000 17 O 2.622949 0.000000 18 H 4.708204 6.236388 0.000000 19 H 5.148167 4.918508 3.721551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936892 0.7105769 0.6953206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9541902925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.129747021431E-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 0.000185765 -0.000011885 0.000200779 2 6 0.000196083 -0.000001364 0.000215750 3 6 0.000118998 0.000008358 0.000139705 4 6 0.000082387 0.000013173 0.000085415 5 6 0.000058402 0.000011473 0.000055586 6 6 0.000112832 0.000009050 0.000108629 7 1 -0.000001314 0.000000824 0.000006269 8 1 0.000021419 -0.000002197 0.000019819 9 1 0.000022891 -0.000003187 0.000022811 10 6 0.000087196 0.000008884 0.000106016 11 6 0.000073776 0.000019572 0.000073391 12 1 -0.000001010 0.000004808 0.000000655 13 1 0.000008155 0.000001239 0.000007543 14 1 0.000003705 0.000003073 0.000003532 15 16 -0.000643731 -0.000014842 -0.000654712 16 8 -0.000428577 -0.000079041 -0.000353371 17 8 0.000084785 0.000031311 -0.000057991 18 1 0.000007708 0.000001105 0.000008828 19 1 0.000010530 -0.000000354 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654712 RMS 0.000159024 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 = 0.018510543 at pt 143 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12842 # 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 -0.342837 -0.392912 1.959495 2 6 0 0.185433 0.784214 1.572216 3 6 0 1.299235 0.866181 0.611294 4 6 0 1.834812 -0.417485 0.083848 5 6 0 1.193473 -1.658417 0.553533 6 6 0 0.172935 -1.650672 1.432299 7 1 0 2.599230 2.190075 -0.455790 8 1 0 -1.167511 -0.448428 2.670154 9 1 0 -0.189271 1.730684 1.963299 10 6 0 1.785098 2.063339 0.242471 11 6 0 2.857030 -0.475440 -0.786006 12 1 0 1.585871 -2.590495 0.144723 13 1 0 -0.299779 -2.569257 1.776419 14 1 0 3.248943 -1.402249 -1.179236 15 16 0 -1.712991 0.370397 -1.174337 16 8 0 -1.173081 -0.740181 -1.848324 17 8 0 -2.808874 0.641641 -0.333035 18 1 0 3.370265 0.394711 -1.168159 19 1 0 1.406407 3.000661 0.621214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469688 1.473310 0.000000 4 C 2.874163 2.525821 1.487562 0.000000 5 C 2.436899 2.832015 2.527472 1.473713 0.000000 6 C 1.458052 2.438935 2.877003 2.470001 1.346769 7 H 4.600129 3.451908 2.140409 2.770364 4.219689 8 H 1.090049 2.134323 3.471590 3.962812 3.393877 9 H 2.129145 1.090483 2.188819 3.499125 3.922426 10 C 3.675520 2.441989 1.343608 2.486387 3.781302 11 C 4.217076 3.779599 2.485783 1.343478 2.441561 12 H 3.441319 3.922707 3.499780 2.188070 1.090812 13 H 2.184456 3.394540 3.964416 3.471512 2.134217 14 H 4.875580 4.662210 3.486135 2.136564 2.700568 15 S 3.504407 3.364344 3.536635 3.845867 3.943241 16 O 3.912721 3.983646 3.839592 3.589546 3.494660 17 O 3.522404 3.551926 4.221225 4.781146 4.700537 18 H 4.918302 4.219541 2.770903 2.141215 3.452243 19 H 4.045638 2.703297 2.137192 3.486548 4.664432 6 7 8 9 10 6 C 0.000000 7 H 4.919667 0.000000 8 H 2.185056 5.560716 0.000000 9 H 3.441906 3.720049 2.491009 0.000000 10 C 4.220028 1.080019 4.573896 2.640084 0.000000 11 C 3.675107 2.698235 5.304970 4.658927 2.941462 12 H 2.130142 4.923552 4.306665 5.013076 4.659122 13 H 1.088888 6.003187 2.459601 4.305419 5.306661 14 H 4.042728 3.721599 5.935709 5.613565 4.021740 15 S 3.799472 4.735270 3.968392 3.743910 4.136426 16 O 3.661044 4.975528 4.527891 4.647744 4.580608 17 O 4.154791 5.626749 3.591861 3.649861 4.843244 18 H 4.600966 2.079735 6.002912 4.925561 2.699435 19 H 4.879980 1.799948 4.766490 2.441356 1.079549 11 12 13 14 15 11 C 0.000000 12 H 2.637340 0.000000 13 H 4.573350 2.493703 0.000000 14 H 1.080371 2.435283 4.763531 0.000000 15 S 4.663832 4.624856 4.398374 5.269069 0.000000 16 O 4.176171 3.873979 4.152943 4.521096 1.406821 17 O 5.792713 5.476197 4.588597 6.449085 1.407950 18 H 1.080099 3.717416 5.561013 1.801086 5.083318 19 H 4.020927 5.614292 5.938818 5.101194 4.457907 16 17 18 19 16 O 0.000000 17 O 2.623233 0.000000 18 H 4.732082 6.240206 0.000000 19 H 5.171680 4.923836 3.721501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889094 0.7056718 0.6902997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5675114796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.130526652424E-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 0.000175276 -0.000009863 0.000188489 2 6 0.000188085 0.000000762 0.000206304 3 6 0.000111848 0.000010189 0.000132975 4 6 0.000073953 0.000014695 0.000078419 5 6 0.000044537 0.000014186 0.000043430 6 6 0.000098125 0.000013318 0.000094672 7 1 -0.000001994 0.000000900 0.000006370 8 1 0.000020890 -0.000002167 0.000018407 9 1 0.000022862 -0.000003868 0.000021742 10 6 0.000082824 0.000010666 0.000101175 11 6 0.000069485 0.000020324 0.000070157 12 1 -0.000002800 0.000006064 -0.000000155 13 1 0.000006600 0.000001952 0.000006119 14 1 0.000003190 0.000003365 0.000003291 15 16 -0.000593016 -0.000028134 -0.000598381 16 8 -0.000408324 -0.000079976 -0.000330824 17 8 0.000090574 0.000027238 -0.000062045 18 1 0.000007515 0.000000746 0.000009032 19 1 0.000010369 -0.000000397 0.000010822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598381 RMS 0.000147783 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 = 0.019904976 at pt 143 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43164 # 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 -0.333527 -0.392928 1.969803 2 6 0 0.195509 0.784226 1.583783 3 6 0 1.305369 0.866707 0.618376 4 6 0 1.838764 -0.416639 0.087941 5 6 0 1.195869 -1.657562 0.555446 6 6 0 0.177937 -1.650203 1.437216 7 1 0 2.600557 2.191199 -0.453831 8 1 0 -1.155687 -0.448878 2.683281 9 1 0 -0.176185 1.730362 1.978464 10 6 0 1.789573 2.064056 0.247995 11 6 0 2.860782 -0.474306 -0.782170 12 1 0 1.585152 -2.589257 0.142828 13 1 0 -0.295766 -2.568797 1.779978 14 1 0 3.251239 -1.400862 -1.177419 15 16 0 -1.723391 0.369285 -1.187429 16 8 0 -1.189479 -0.743743 -1.861969 17 8 0 -2.808235 0.643699 -0.333140 18 1 0 3.375476 0.395857 -1.162315 19 1 0 1.412474 3.001155 0.628886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469618 1.473297 0.000000 4 C 2.874163 2.525847 1.487564 0.000000 5 C 2.436957 2.832053 2.527427 1.473691 0.000000 6 C 1.458076 2.438900 2.876880 2.469933 1.346758 7 H 4.600061 3.451912 2.140425 2.770319 4.219568 8 H 1.090013 2.134285 3.471511 3.962772 3.393878 9 H 2.129130 1.090460 2.188776 3.499101 3.922441 10 C 3.675452 2.441994 1.343607 2.486340 3.781197 11 C 4.217059 3.779592 2.485790 1.343481 2.441567 12 H 3.441370 3.922734 3.499730 2.188058 1.090802 13 H 2.184460 3.394496 3.964295 3.471453 2.134198 14 H 4.875601 4.662223 3.486138 2.136566 2.700604 15 S 3.532818 3.396170 3.561144 3.864349 3.958257 16 O 3.941853 4.015731 3.869099 3.616546 3.516937 17 O 3.535863 3.566066 4.228103 4.785001 4.703003 18 H 4.918237 4.219488 2.770903 2.141209 3.452235 19 H 4.045537 2.703258 2.137159 3.486497 4.664328 6 7 8 9 10 6 C 0.000000 7 H 4.919503 0.000000 8 H 2.185042 5.560651 0.000000 9 H 3.441885 3.720043 2.491040 0.000000 10 C 4.219874 1.080009 4.573840 2.640091 0.000000 11 C 3.675060 2.698229 5.304905 4.658844 2.941430 12 H 2.130145 4.923394 4.306660 5.013081 4.658988 13 H 1.088896 6.003011 2.459568 4.305400 5.306499 14 H 4.042730 3.721541 5.935677 5.613501 4.021682 15 S 3.818656 4.749111 3.996758 3.777467 4.156153 16 O 3.684578 4.996110 4.554930 4.679412 4.605479 17 O 4.160934 5.627109 3.608800 3.667703 4.847161 18 H 4.600889 2.079832 6.002801 4.925413 2.699435 19 H 4.879816 1.799957 4.766415 2.441333 1.079554 11 12 13 14 15 11 C 0.000000 12 H 2.637398 0.000000 13 H 4.573324 2.493698 0.000000 14 H 1.080363 2.435401 4.763561 0.000000 15 S 4.678730 4.633466 4.413155 5.280195 0.000000 16 O 4.200378 3.888921 4.170530 4.540968 1.406733 17 O 5.795629 5.475436 4.593245 6.450602 1.407836 18 H 1.080095 3.717468 5.560960 1.801073 5.098998 19 H 4.020883 5.614158 5.938641 5.101132 4.478771 16 17 18 19 16 O 0.000000 17 O 2.623488 0.000000 18 H 4.756787 6.243977 0.000000 19 H 5.196035 4.929247 3.721472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842691 0.7008610 0.6853472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1869878924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.131253905733E-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 0.000164391 -0.000008209 0.000175336 2 6 0.000179124 0.000002493 0.000195675 3 6 0.000104731 0.000011659 0.000125955 4 6 0.000066281 0.000015878 0.000071859 5 6 0.000032641 0.000016627 0.000032856 6 6 0.000084547 0.000017226 0.000081757 7 1 -0.000002532 0.000000973 0.000006505 8 1 0.000020236 -0.000002172 0.000016862 9 1 0.000022643 -0.000004616 0.000020444 10 6 0.000078684 0.000012215 0.000096411 11 6 0.000065492 0.000020897 0.000066922 12 1 -0.000004306 0.000007331 -0.000000696 13 1 0.000005223 0.000002683 0.000004837 14 1 0.000002754 0.000003649 0.000003097 15 16 -0.000541539 -0.000041084 -0.000542473 16 8 -0.000390038 -0.000079188 -0.000309356 17 8 0.000094271 0.000023791 -0.000065430 18 1 0.000007223 0.000000312 0.000009177 19 1 0.000010173 -0.000000466 0.000010261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542473 RMS 0.000136732 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 = 0.021370625 at pt 143 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73487 # 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 -0.324216 -0.392807 1.980120 2 6 0 0.205782 0.784352 1.595557 3 6 0 1.311567 0.867366 0.625549 4 6 0 1.842598 -0.415651 0.091949 5 6 0 1.197795 -1.656519 0.556904 6 6 0 0.182544 -1.649550 1.441747 7 1 0 2.601860 2.192465 -0.451828 8 1 0 -1.143737 -0.449205 2.696539 9 1 0 -0.162614 1.730126 1.994125 10 6 0 1.794138 2.064905 0.253659 11 6 0 2.864574 -0.473064 -0.778230 12 1 0 1.583657 -2.587790 0.140163 13 1 0 -0.292382 -2.568119 1.782909 14 1 0 3.253446 -1.399359 -1.175627 15 16 0 -1.733498 0.367865 -1.200216 16 8 0 -1.206271 -0.747630 -1.875782 17 8 0 -2.807324 0.645771 -0.333401 18 1 0 3.381009 0.397072 -1.156058 19 1 0 1.418759 3.001773 0.636828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469551 1.473285 0.000000 4 C 2.874159 2.525868 1.487567 0.000000 5 C 2.437012 2.832091 2.527380 1.473671 0.000000 6 C 1.458099 2.438868 2.876758 2.469866 1.346748 7 H 4.599991 3.451921 2.140440 2.770278 4.219432 8 H 1.089978 2.134251 3.471437 3.962728 3.393880 9 H 2.129121 1.090440 2.188736 3.499072 3.922458 10 C 3.675383 2.442004 1.343606 2.486294 3.781082 11 C 4.217027 3.779568 2.485795 1.343482 2.441577 12 H 3.441420 3.922761 3.499676 2.188050 1.090793 13 H 2.184465 3.394455 3.964175 3.471397 2.134181 14 H 4.875608 4.662222 3.486140 2.136568 2.700647 15 S 3.560792 3.427917 3.585434 3.882274 3.972163 16 O 3.971385 4.048587 3.899278 3.643868 3.538866 17 O 3.549204 3.580348 4.234849 4.788456 4.704696 18 H 4.918151 4.219412 2.770901 2.141203 3.452230 19 H 4.045438 2.703226 2.137127 3.486448 4.664214 6 7 8 9 10 6 C 0.000000 7 H 4.919328 0.000000 8 H 2.185029 5.560587 0.000000 9 H 3.441869 3.720048 2.491078 0.000000 10 C 4.219712 1.079999 4.573786 2.640109 0.000000 11 C 3.675011 2.698259 5.304823 4.658741 2.941414 12 H 2.130149 4.923213 4.306656 5.013086 4.658837 13 H 1.088905 6.002819 2.459537 4.305387 5.306325 14 H 4.042732 3.721512 5.935628 5.613419 4.021637 15 S 3.836815 4.762833 4.024937 3.811462 4.175873 16 O 3.707865 5.017336 4.582476 4.712183 4.631126 17 O 4.166408 5.627216 3.625883 3.686149 4.850983 18 H 4.600808 2.080012 6.002667 4.925236 2.699469 19 H 4.879644 1.799967 4.766345 2.441328 1.079560 11 12 13 14 15 11 C 0.000000 12 H 2.637472 0.000000 13 H 4.573298 2.493697 0.000000 14 H 1.080356 2.435542 4.763594 0.000000 15 S 4.693347 4.640693 4.426720 5.290869 0.000000 16 O 4.225138 3.903066 4.187528 4.561145 1.406658 17 O 5.798284 5.473655 4.597041 6.451731 1.407729 18 H 1.080090 3.717534 5.560906 1.801061 5.114781 19 H 4.020854 5.614008 5.938451 5.101082 4.499881 16 17 18 19 16 O 0.000000 17 O 2.623714 0.000000 18 H 4.782414 6.247726 0.000000 19 H 5.221304 4.934761 3.721470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797859 0.6961404 0.6804652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8125562608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.131929997366E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=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 0.000153210 -0.000006862 0.000161514 2 6 0.000169364 0.000003852 0.000184124 3 6 0.000097699 0.000012783 0.000118716 4 6 0.000059327 0.000016739 0.000065695 5 6 0.000022571 0.000018811 0.000023680 6 6 0.000072007 0.000020773 0.000069815 7 1 -0.000002925 0.000001044 0.000006659 8 1 0.000019458 -0.000002203 0.000015225 9 1 0.000022250 -0.000005412 0.000018963 10 6 0.000074781 0.000013552 0.000091732 11 6 0.000061760 0.000021297 0.000063680 12 1 -0.000005543 0.000008581 -0.000001012 13 1 0.000004013 0.000003426 0.000003684 14 1 0.000002388 0.000003921 0.000002936 15 16 -0.000489643 -0.000053770 -0.000487903 16 8 -0.000373448 -0.000076639 -0.000288411 17 8 0.000095941 0.000020854 -0.000068039 18 1 0.000006842 -0.000000187 0.000009267 19 1 0.000009948 -0.000000559 0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489643 RMS 0.000125941 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 = 0.022927911 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03808 # 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 -0.314939 -0.392550 1.990390 2 6 0 0.216219 0.784591 1.607485 3 6 0 1.317830 0.868160 0.632802 4 6 0 1.846329 -0.414517 0.095876 5 6 0 1.199277 -1.655277 0.557923 6 6 0 0.186754 -1.648707 1.445877 7 1 0 2.603186 2.193878 -0.449732 8 1 0 -1.131724 -0.449411 2.709840 9 1 0 -0.148612 1.729969 2.010203 10 6 0 1.798814 2.065890 0.259480 11 6 0 2.868424 -0.471711 -0.774179 12 1 0 1.581441 -2.586083 0.136779 13 1 0 -0.289623 -2.567215 1.785202 14 1 0 3.255590 -1.397736 -1.173846 15 16 0 -1.743264 0.366122 -1.212635 16 8 0 -1.223538 -0.751842 -1.889799 17 8 0 -2.806161 0.647869 -0.333834 18 1 0 3.386868 0.398356 -1.149394 19 1 0 1.425271 3.002518 0.645044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469488 1.473275 0.000000 4 C 2.874152 2.525883 1.487569 0.000000 5 C 2.437067 2.832127 2.527331 1.473652 0.000000 6 C 1.458123 2.438837 2.876637 2.469801 1.346739 7 H 4.599919 3.451933 2.140455 2.770242 4.219280 8 H 1.089944 2.134221 3.471368 3.962679 3.393881 9 H 2.129118 1.090423 2.188698 3.499037 3.922476 10 C 3.675314 2.442018 1.343604 2.486251 3.780953 11 C 4.216979 3.779526 2.485798 1.343482 2.441593 12 H 3.441470 3.922786 3.499618 2.188044 1.090784 13 H 2.184471 3.394417 3.964055 3.471343 2.134167 14 H 4.875600 4.662203 3.486141 2.136570 2.700699 15 S 3.588184 3.459446 3.609429 3.899587 3.984906 16 O 4.001314 4.082221 3.930201 3.671618 3.560557 17 O 3.562398 3.594745 4.241487 4.791553 4.705661 18 H 4.918044 4.219310 2.770895 2.141196 3.452231 19 H 4.045340 2.703201 2.137095 3.486402 4.664088 6 7 8 9 10 6 C 0.000000 7 H 4.919139 0.000000 8 H 2.185017 5.560524 0.000000 9 H 3.441858 3.720065 2.491124 0.000000 10 C 4.219539 1.079990 4.573735 2.640140 0.000000 11 C 3.674958 2.698329 5.304721 4.658614 2.941418 12 H 2.130155 4.923006 4.306654 5.013093 4.658666 13 H 1.088915 6.002606 2.459509 4.305380 5.306135 14 H 4.042733 3.721514 5.935559 5.613315 4.021608 15 S 3.853854 4.776436 4.052763 3.845735 4.195552 16 O 3.730955 5.039333 4.610486 4.746037 4.657643 17 O 4.171232 5.627132 3.643037 3.705134 4.854751 18 H 4.600720 2.080285 6.002505 4.925025 2.699540 19 H 4.879462 1.799977 4.766279 2.441341 1.079567 11 12 13 14 15 11 C 0.000000 12 H 2.637563 0.000000 13 H 4.573273 2.493699 0.000000 14 H 1.080349 2.435710 4.763631 0.000000 15 S 4.707640 4.646515 4.438983 5.301061 0.000000 16 O 4.250557 3.916550 4.203976 4.581742 1.406596 17 O 5.800713 5.470921 4.600005 6.452515 1.407629 18 H 1.080087 3.717618 5.560850 1.801049 5.130624 19 H 4.020840 5.613838 5.938244 5.101045 4.521191 16 17 18 19 16 O 0.000000 17 O 2.623912 0.000000 18 H 4.809054 6.251480 0.000000 19 H 5.247556 4.940404 3.721496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754782 0.6915063 0.6756563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4442357868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.132556339177E-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 0.000141870 -0.000005757 0.000147248 2 6 0.000158982 0.000004850 0.000171943 3 6 0.000090838 0.000013571 0.000111362 4 6 0.000053038 0.000017293 0.000059901 5 6 0.000014178 0.000020754 0.000015728 6 6 0.000060458 0.000023955 0.000058826 7 1 -0.000003179 0.000001114 0.000006800 8 1 0.000018565 -0.000002250 0.000013539 9 1 0.000021707 -0.000006235 0.000017352 10 6 0.000071111 0.000014680 0.000087147 11 6 0.000058254 0.000021538 0.000060427 12 1 -0.000006526 0.000009791 -0.000001146 13 1 0.000002957 0.000004176 0.000002645 14 1 0.000002076 0.000004181 0.000002798 15 16 -0.000437866 -0.000066300 -0.000435675 16 8 -0.000358308 -0.000072239 -0.000267487 17 8 0.000095753 0.000018295 -0.000069801 18 1 0.000006385 -0.000000746 0.000009316 19 1 0.000009708 -0.000000671 0.000009076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437866 RMS 0.000115513 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 = 0.024627374 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34130 # 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 -0.305735 -0.392156 2.000555 2 6 0 0.226788 0.784944 1.619518 3 6 0 1.324161 0.869093 0.640127 4 6 0 1.849972 -0.413232 0.099723 5 6 0 1.200334 -1.653831 0.558512 6 6 0 0.190562 -1.647667 1.449583 7 1 0 2.604585 2.195443 -0.447493 8 1 0 -1.119711 -0.449500 2.723093 9 1 0 -0.134230 1.729886 2.026625 10 6 0 1.803623 2.067014 0.265474 11 6 0 2.872345 -0.470245 -0.770015 12 1 0 1.578552 -2.584124 0.132721 13 1 0 -0.287494 -2.566078 1.786839 14 1 0 3.257697 -1.395990 -1.172061 15 16 0 -1.752642 0.364042 -1.224627 16 8 0 -1.241353 -0.756383 -1.904042 17 8 0 -2.804770 0.650002 -0.334451 18 1 0 3.393061 0.399708 -1.142327 19 1 0 1.432024 3.003390 0.653542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.469427 1.473267 0.000000 4 C 2.874139 2.525891 1.487572 0.000000 5 C 2.437120 2.832163 2.527278 1.473636 0.000000 6 C 1.458145 2.438808 2.876516 2.469735 1.346732 7 H 4.599844 3.451950 2.140469 2.770211 4.219108 8 H 1.089912 2.134195 3.471303 3.962625 3.393882 9 H 2.129121 1.090407 2.188663 3.498994 3.922494 10 C 3.675242 2.442037 1.343601 2.486210 3.780808 11 C 4.216912 3.779463 2.485800 1.343482 2.441614 12 H 3.441520 3.922811 3.499554 2.188042 1.090776 13 H 2.184478 3.394381 3.963934 3.471292 2.134154 14 H 4.875573 4.662166 3.486142 2.136572 2.700760 15 S 3.614854 3.490625 3.633057 3.916233 3.996431 16 O 4.031615 4.116625 3.961923 3.699881 3.582098 17 O 3.575405 3.609231 4.248044 4.794330 4.705942 18 H 4.917910 4.219180 2.770887 2.141188 3.452235 19 H 4.045242 2.703185 2.137063 3.486359 4.663948 6 7 8 9 10 6 C 0.000000 7 H 4.918933 0.000000 8 H 2.185005 5.560460 0.000000 9 H 3.441850 3.720096 2.491177 0.000000 10 C 4.219352 1.079980 4.573687 2.640186 0.000000 11 C 3.674901 2.698445 5.304597 4.658462 2.941443 12 H 2.130163 4.922768 4.306655 5.013101 4.658472 13 H 1.088925 6.002369 2.459483 4.305380 5.305927 14 H 4.042731 3.721551 5.935467 5.613186 4.021596 15 S 3.869679 4.789927 4.080067 3.880132 4.215155 16 O 3.753875 5.062218 4.638896 4.780941 4.685109 17 O 4.175413 5.626926 3.660178 3.724595 4.858510 18 H 4.600625 2.080661 6.002311 4.924776 2.699653 19 H 4.879266 1.799987 4.766219 2.441377 1.079575 11 12 13 14 15 11 C 0.000000 12 H 2.637672 0.000000 13 H 4.573248 2.493704 0.000000 14 H 1.080343 2.435907 4.763672 0.000000 15 S 4.721569 4.650906 4.449852 5.310741 0.000000 16 O 4.276728 3.929492 4.219888 4.602863 1.406546 17 O 5.802957 5.467297 4.602143 6.452998 1.407537 18 H 1.080083 3.717720 5.560790 1.801039 5.146485 19 H 4.020843 5.613647 5.938019 5.101024 4.542662 16 17 18 19 16 O 0.000000 17 O 2.624083 0.000000 18 H 4.836792 6.255272 0.000000 19 H 5.274853 4.946210 3.721554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713658 0.6869565 0.6709241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0821615406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.133134649086E-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 0.000130537 -0.000004834 0.000132792 2 6 0.000148198 0.000005495 0.000159434 3 6 0.000084196 0.000014047 0.000103979 4 6 0.000047382 0.000017561 0.000054463 5 6 0.000007307 0.000022470 0.000008843 6 6 0.000049845 0.000026777 0.000048750 7 1 -0.000003296 0.000001184 0.000006927 8 1 0.000017570 -0.000002308 0.000011846 9 1 0.000021031 -0.000007079 0.000015656 10 6 0.000067702 0.000015615 0.000082700 11 6 0.000054945 0.000021629 0.000057177 12 1 -0.000007273 0.000010940 -0.000001133 13 1 0.000002052 0.000004933 0.000001714 14 1 0.000001822 0.000004426 0.000002682 15 16 -0.000386845 -0.000078831 -0.000386724 16 8 -0.000344385 -0.000065928 -0.000246215 17 8 0.000093917 0.000016063 -0.000070678 18 1 0.000005848 -0.000001356 0.000009321 19 1 0.000009447 -0.000000804 0.000008467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386845 RMS 0.000105564 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 = 0.026554272 at pt 286 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64451 # 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 -0.296644 -0.391623 2.010550 2 6 0 0.237457 0.785407 1.631604 3 6 0 1.330563 0.870165 0.647515 4 6 0 1.853540 -0.411791 0.103493 5 6 0 1.200988 -1.652169 0.558680 6 6 0 0.193958 -1.646424 1.452841 7 1 0 2.606111 2.197164 -0.445059 8 1 0 -1.107769 -0.449472 2.736201 9 1 0 -0.119523 1.729874 2.043315 10 6 0 1.808590 2.068278 0.271660 11 6 0 2.876352 -0.468662 -0.765735 12 1 0 1.575040 -2.581900 0.128026 13 1 0 -0.286002 -2.564696 1.787796 14 1 0 3.259789 -1.394115 -1.170261 15 16 0 -1.761586 0.361609 -1.236138 16 8 0 -1.259777 -0.761253 -1.918513 17 8 0 -2.803177 0.652181 -0.335262 18 1 0 3.399593 0.401130 -1.134864 19 1 0 1.439036 3.004390 0.662332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469368 1.473260 0.000000 4 C 2.874120 2.525892 1.487574 0.000000 5 C 2.437172 2.832197 2.527222 1.473621 0.000000 6 C 1.458168 2.438780 2.876393 2.469670 1.346725 7 H 4.599764 3.451972 2.140483 2.770184 4.218914 8 H 1.089881 2.134173 3.471241 3.962566 3.393883 9 H 2.129130 1.090393 2.188631 3.498945 3.922513 10 C 3.675169 2.442062 1.343597 2.486170 3.780647 11 C 4.216824 3.779378 2.485800 1.343480 2.441641 12 H 3.441571 3.922835 3.499484 2.188044 1.090768 13 H 2.184486 3.394348 3.963811 3.471242 2.134144 14 H 4.875527 4.662109 3.486142 2.136573 2.700831 15 S 3.640659 3.521324 3.656250 3.932161 4.006684 16 O 4.062240 4.151771 3.994482 3.728723 3.603552 17 O 3.588184 3.623777 4.254547 4.796827 4.705581 18 H 4.917749 4.219019 2.770876 2.141179 3.452244 19 H 4.045144 2.703177 2.137032 3.486318 4.663792 6 7 8 9 10 6 C 0.000000 7 H 4.918707 0.000000 8 H 2.184995 5.560396 0.000000 9 H 3.441848 3.720141 2.491238 0.000000 10 C 4.219151 1.079971 4.573640 2.640246 0.000000 11 C 3.674839 2.698610 5.304447 4.658282 2.941491 12 H 2.130173 4.922498 4.306657 5.013109 4.658254 13 H 1.088936 6.002106 2.459461 4.305385 5.305699 14 H 4.042727 3.721626 5.935349 5.613032 4.021602 15 S 3.884193 4.803317 4.106678 3.914503 4.234658 16 O 3.776626 5.086098 4.667620 4.816843 4.713595 17 O 4.178960 5.626671 3.677217 3.744469 4.862312 18 H 4.600520 2.081150 6.002081 4.924486 2.699812 19 H 4.879057 1.799998 4.766163 2.441437 1.079584 11 12 13 14 15 11 C 0.000000 12 H 2.637801 0.000000 13 H 4.573223 2.493714 0.000000 14 H 1.080337 2.436136 4.763716 0.000000 15 S 4.735093 4.653843 4.459237 5.319879 0.000000 16 O 4.303728 3.941988 4.235255 4.624595 1.406508 17 O 5.805054 5.462847 4.603460 6.453224 1.407452 18 H 1.080081 3.717842 5.560726 1.801028 5.162324 19 H 4.020864 5.613432 5.937773 5.101019 4.564259 16 17 18 19 16 O 0.000000 17 O 2.624226 0.000000 18 H 4.865693 6.259133 0.000000 19 H 5.303246 4.952216 3.721648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674694 0.6824894 0.6662725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7265896150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS IRC.chk" B after Tr= 0.000440 0.000111 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) = -0.133666986176E-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 0.000119373 -0.000004044 0.000118389 2 6 0.000137179 0.000005802 0.000146869 3 6 0.000077856 0.000014221 0.000096668 4 6 0.000042311 0.000017561 0.000049368 5 6 0.000001822 0.000023973 0.000002880 6 6 0.000040155 0.000029243 0.000039605 7 1 -0.000003283 0.000001258 0.000007006 8 1 0.000016493 -0.000002369 0.000010190 9 1 0.000020250 -0.000007927 0.000013923 10 6 0.000064550 0.000016356 0.000078416 11 6 0.000051816 0.000021586 0.000053945 12 1 -0.000007808 0.000012014 -0.000001017 13 1 0.000001286 0.000005696 0.000000878 14 1 0.000001606 0.000004659 0.000002576 15 16 -0.000337326 -0.000091460 -0.000341915 16 8 -0.000331421 -0.000057667 -0.000224297 17 8 0.000090709 0.000014068 -0.000070657 18 1 0.000005251 -0.000002015 0.000009298 19 1 0.000009182 -0.000000955 0.000007875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341915 RMS 0.000096219 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 = 0.028864555 at pt 286 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94772 # 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 -0.287710 -0.390951 2.020315 2 6 0 0.248191 0.785981 1.643692 3 6 0 1.337039 0.871378 0.654955 4 6 0 1.857047 -0.410191 0.107184 5 6 0 1.201257 -1.650286 0.558429 6 6 0 0.196930 -1.644970 1.455620 7 1 0 2.607822 2.199044 -0.442377 8 1 0 -1.095971 -0.449328 2.749067 9 1 0 -0.104544 1.729925 2.060201 10 6 0 1.813744 2.069684 0.278056 11 6 0 2.880459 -0.466961 -0.761340 12 1 0 1.570951 -2.579399 0.122728 13 1 0 -0.285157 -2.563062 1.788045 14 1 0 3.261886 -1.392110 -1.168441 15 16 0 -1.770059 0.358811 -1.247123 16 8 0 -1.278853 -0.766452 -1.933192 17 8 0 -2.801405 0.654410 -0.336272 18 1 0 3.406469 0.402618 -1.127011 19 1 0 1.446326 3.005519 0.671427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469310 1.473256 0.000000 4 C 2.874095 2.525886 1.487576 0.000000 5 C 2.437223 2.832230 2.527162 1.473607 0.000000 6 C 1.458191 2.438754 2.876269 2.469604 1.346718 7 H 4.599678 3.451998 2.140496 2.770161 4.218695 8 H 1.089851 2.134155 3.471183 3.962499 3.393884 9 H 2.129145 1.090382 2.188603 3.498888 3.922533 10 C 3.675092 2.442092 1.343591 2.486132 3.780467 11 C 4.216714 3.779269 2.485798 1.343476 2.441673 12 H 3.441622 3.922857 3.499406 2.188048 1.090761 13 H 2.184495 3.394317 3.963684 3.471193 2.134137 14 H 4.875460 4.662030 3.486142 2.136575 2.700913 15 S 3.665467 3.551425 3.678951 3.947329 4.015620 16 O 4.093114 4.187602 4.027889 3.758181 3.624953 17 O 3.600687 3.638352 4.261024 4.799083 4.704616 18 H 4.917558 4.218825 2.770863 2.141169 3.452258 19 H 4.045045 2.703179 2.137001 3.486279 4.663620 6 7 8 9 10 6 C 0.000000 7 H 4.918459 0.000000 8 H 2.184985 5.560331 0.000000 9 H 3.441849 3.720202 2.491307 0.000000 10 C 4.218933 1.079962 4.573595 2.640324 0.000000 11 C 3.674771 2.698825 5.304269 4.658074 2.941563 12 H 2.130185 4.922192 4.306661 5.013119 4.658009 13 H 1.088948 6.001814 2.459442 4.305395 5.305449 14 H 4.042720 3.721741 5.935202 5.612850 4.021627 15 S 3.897307 4.816630 4.132435 3.948706 4.254045 16 O 3.799181 5.111061 4.696548 4.853667 4.743147 17 O 4.181870 5.626446 3.694057 3.764687 4.866210 18 H 4.600406 2.081756 6.001814 4.924153 2.700018 19 H 4.878832 1.800010 4.766113 2.441522 1.079595 11 12 13 14 15 11 C 0.000000 12 H 2.637950 0.000000 13 H 4.573196 2.493728 0.000000 14 H 1.080332 2.436398 4.763764 0.000000 15 S 4.748179 4.655310 4.467048 5.328451 0.000000 16 O 4.331606 3.954108 4.250040 4.647000 1.406482 17 O 5.807042 5.457628 4.603950 6.453235 1.407374 18 H 1.080079 3.717984 5.560657 1.801019 5.178107 19 H 4.020905 5.613191 5.937505 5.101030 4.585960 16 17 18 19 16 O 0.000000 17 O 2.624341 0.000000 18 H 4.895804 6.263096 0.000000 19 H 5.332767 4.958466 3.721779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638108 0.6781051 0.6617058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3779118063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.134155719107E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-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=8.15D-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=2.16D-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 0.000108538 -0.000003325 0.000104264 2 6 0.000126126 0.000005766 0.000134504 3 6 0.000071866 0.000014114 0.000089519 4 6 0.000037788 0.000017303 0.000044615 5 6 -0.000002421 0.000025288 -0.000002280 6 6 0.000031352 0.000031354 0.000031366 7 1 -0.000003147 0.000001333 0.000007041 8 1 0.000015347 -0.000002423 0.000008605 9 1 0.000019381 -0.000008768 0.000012194 10 6 0.000061671 0.000016917 0.000074339 11 6 0.000048838 0.000021418 0.000050743 12 1 -0.000008146 0.000012999 -0.000000824 13 1 0.000000660 0.000006463 0.000000133 14 1 0.000001427 0.000004878 0.000002479 15 16 -0.000290135 -0.000104258 -0.000301835 16 8 -0.000319140 -0.000047504 -0.000201578 17 8 0.000086489 0.000012286 -0.000069828 18 1 0.000004594 -0.000002716 0.000009251 19 1 0.000008913 -0.000001125 0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319140 RMS 0.000087596 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 = 0.031813145 at pt 286 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25092 # 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 -0.278978 -0.390138 2.029782 2 6 0 0.258957 0.786663 1.655730 3 6 0 1.343594 0.872733 0.662438 4 6 0 1.860505 -0.408430 0.110793 5 6 0 1.201159 -1.648173 0.557762 6 6 0 0.199468 -1.643299 1.457889 7 1 0 2.609782 2.201085 -0.439393 8 1 0 -1.084394 -0.449070 2.761591 9 1 0 -0.089351 1.730035 2.077207 10 6 0 1.819118 2.071232 0.284684 11 6 0 2.884677 -0.465142 -0.756833 12 1 0 1.566331 -2.576612 0.116858 13 1 0 -0.284969 -2.561164 1.787553 14 1 0 3.264007 -1.389970 -1.166598 15 16 0 -1.778034 0.355637 -1.257545 16 8 0 -1.298602 -0.771978 -1.948035 17 8 0 -2.799479 0.656698 -0.337483 18 1 0 3.413692 0.404171 -1.118780 19 1 0 1.453920 3.006774 0.680842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469538 1.346713 7 H 4.599586 3.452029 2.140509 2.770141 4.218450 8 H 1.089822 2.134141 3.471129 3.962425 3.393886 9 H 2.129165 1.090372 2.188578 3.498822 3.922553 10 C 3.675012 2.442127 1.343584 2.486096 3.780267 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499322 2.188057 1.090755 13 H 2.184506 3.394287 3.963554 3.471146 2.134131 14 H 4.875371 4.661930 3.486141 2.136578 2.701005 15 S 3.689156 3.580822 3.701120 3.961706 4.023206 16 O 4.124132 4.224035 4.062123 3.788258 3.646305 17 O 3.612857 3.652919 4.267502 4.801135 4.703084 18 H 4.917335 4.218597 2.770847 2.141158 3.452276 19 H 4.044946 2.703190 2.136970 3.486242 4.663429 6 7 8 9 10 6 C 0.000000 7 H 4.918189 0.000000 8 H 2.184977 5.560265 0.000000 9 H 3.441854 3.720280 2.491383 0.000000 10 C 4.218698 1.079953 4.573551 2.640418 0.000000 11 C 3.674696 2.699092 5.304063 4.657835 2.941660 12 H 2.130199 4.921848 4.306668 5.013129 4.657738 13 H 1.088960 6.001491 2.459425 4.305411 5.305176 14 H 4.042710 3.721896 5.935027 5.612639 4.021672 15 S 3.908944 4.829905 4.157180 3.982612 4.273317 16 O 3.821483 5.137175 4.725540 4.891312 4.773788 17 O 4.184141 5.626333 3.710593 3.785179 4.870260 18 H 4.600282 2.082484 6.001506 4.923775 2.700273 19 H 4.878590 1.800022 4.766069 2.441636 1.079606 11 12 13 14 15 11 C 0.000000 12 H 2.638120 0.000000 13 H 4.573168 2.493747 0.000000 14 H 1.080327 2.436695 4.763815 0.000000 15 S 4.760805 4.655303 4.473209 5.336440 0.000000 16 O 4.360382 3.965895 4.264183 4.670113 1.406466 17 O 5.808959 5.451698 4.603604 6.453072 1.407304 18 H 1.080077 3.718146 5.560583 1.801009 5.193807 19 H 4.020967 5.612924 5.937212 5.101060 4.607755 16 17 18 19 16 O 0.000000 17 O 2.624429 0.000000 18 H 4.927140 6.267192 0.000000 19 H 5.363426 4.965003 3.721947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604117 0.6738040 0.6572283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0366252287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\alternative endo\endo TS 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) = -0.134603444550E-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 0.000098175 -0.000002633 0.000090618 2 6 0.000115166 0.000005397 0.000122535 3 6 0.000066279 0.000013752 0.000082600 4 6 0.000033764 0.000016813 0.000040186 5 6 -0.000005548 0.000026425 -0.000006741 6 6 0.000023425 0.000033116 0.000024035 7 1 -0.000002893 0.000001412 0.000007016 8 1 0.000014152 -0.000002464 0.000007124 9 1 0.000018443 -0.000009587 0.000010506 10 6 0.000059059 0.000017293 0.000070497 11 6 0.000046000 0.000021140 0.000047595 12 1 -0.000008309 0.000013884 -0.000000587 13 1 0.000000167 0.000007234 -0.000000530 14 1 0.000001275 0.000005085 0.000002386 15 16 -0.000246091 -0.000117082 -0.000266785 16 8 -0.000307219 -0.000035674 -0.000178066 17 8 0.000081618 0.000010659 -0.000068317 18 1 0.000003887 -0.000003452 0.000009187 19 1 0.000008648 -0.000001315 0.000006740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307219 RMS 0.000079789 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 = 0.035706290 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55412 # 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 -14.55412 2 -0.01986 -14.25092 3 -0.01981 -13.94772 4 -0.01975 -13.64451 5 -0.01970 -13.34130 6 -0.01963 -13.03808 7 -0.01957 -12.73487 8 -0.01949 -12.43164 9 -0.01942 -12.12842 10 -0.01933 -11.82520 11 -0.01924 -11.52198 12 -0.01915 -11.21876 13 -0.01905 -10.91555 14 -0.01894 -10.61233 15 -0.01883 -10.30912 16 -0.01871 -10.00591 17 -0.01858 -9.70269 18 -0.01844 -9.39948 19 -0.01829 -9.09626 20 -0.01812 -8.79304 21 -0.01795 -8.48981 22 -0.01775 -8.18658 23 -0.01755 -7.88335 24 -0.01732 -7.58012 25 -0.01707 -7.27690 26 -0.01680 -6.97367 27 -0.01650 -6.67045 28 -0.01618 -6.36724 29 -0.01582 -6.06403 30 -0.01544 -5.76082 31 -0.01501 -5.45762 32 -0.01455 -5.15442 33 -0.01405 -4.85121 34 -0.01349 -4.54800 35 -0.01289 -4.24479 36 -0.01222 -3.94156 37 -0.01150 -3.63834 38 -0.01071 -3.33510 39 -0.00985 -3.03187 40 -0.00891 -2.72863 41 -0.00791 -2.42540 42 -0.00683 -2.12217 43 -0.00569 -1.81896 44 -0.00451 -1.51575 45 -0.00330 -1.21257 46 -0.00214 -0.90939 47 -0.00109 -0.60624 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60635 52 -0.00421 0.90955 53 -0.00771 1.21276 54 -0.01202 1.51597 55 -0.01677 1.81915 56 -0.02155 2.12228 57 -0.02596 2.42524 58 -0.02969 2.72781 59 -0.03265 3.02992 60 -0.03490 3.33195 61 -0.03654 3.63370 62 -0.03770 3.93490 63 -0.03853 4.23653 64 -0.03914 4.53859 65 -0.03957 4.84047 66 -0.03989 5.14215 67 -0.04011 5.44404 68 -0.04028 5.74636 69 -0.04040 6.04906 70 -0.04048 6.35168 71 -0.04052 6.65062 -------------------------------------------------------------------------- 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 -0.278978 -0.390138 2.029782 2 6 0 0.258957 0.786663 1.655730 3 6 0 1.343594 0.872733 0.662438 4 6 0 1.860505 -0.408430 0.110793 5 6 0 1.201159 -1.648173 0.557762 6 6 0 0.199468 -1.643299 1.457889 7 1 0 2.609782 2.201085 -0.439393 8 1 0 -1.084394 -0.449070 2.761591 9 1 0 -0.089351 1.730035 2.077207 10 6 0 1.819118 2.071232 0.284684 11 6 0 2.884677 -0.465142 -0.756833 12 1 0 1.566331 -2.576612 0.116858 13 1 0 -0.284969 -2.561164 1.787553 14 1 0 3.264007 -1.389970 -1.166598 15 16 0 -1.778034 0.355637 -1.257545 16 8 0 -1.298602 -0.771978 -1.948035 17 8 0 -2.799479 0.656698 -0.337483 18 1 0 3.413692 0.404171 -1.118780 19 1 0 1.453920 3.006774 0.680842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469254 1.473253 0.000000 4 C 2.874064 2.525873 1.487578 0.000000 5 C 2.437273 2.832262 2.527096 1.473596 0.000000 6 C 1.458213 2.438729 2.876141 2.469538 1.346713 7 H 4.599586 3.452029 2.140509 2.770141 4.218450 8 H 1.089822 2.134141 3.471129 3.962425 3.393886 9 H 2.129165 1.090372 2.188578 3.498822 3.922553 10 C 3.675012 2.442127 1.343584 2.486096 3.780267 11 C 4.216581 3.779137 2.485794 1.343472 2.441712 12 H 3.441673 3.922878 3.499322 2.188057 1.090755 13 H 2.184506 3.394287 3.963554 3.471146 2.134131 14 H 4.875371 4.661930 3.486141 2.136578 2.701005 15 S 3.689156 3.580822 3.701120 3.961706 4.023206 16 O 4.124132 4.224035 4.062123 3.788258 3.646305 17 O 3.612857 3.652919 4.267502 4.801135 4.703084 18 H 4.917335 4.218597 2.770847 2.141158 3.452276 19 H 4.044946 2.703190 2.136970 3.486242 4.663429 6 7 8 9 10 6 C 0.000000 7 H 4.918189 0.000000 8 H 2.184977 5.560265 0.000000 9 H 3.441854 3.720280 2.491383 0.000000 10 C 4.218698 1.079953 4.573551 2.640418 0.000000 11 C 3.674696 2.699092 5.304063 4.657835 2.941660 12 H 2.130199 4.921848 4.306668 5.013129 4.657738 13 H 1.088960 6.001491 2.459425 4.305411 5.305176 14 H 4.042710 3.721896 5.935027 5.612639 4.021672 15 S 3.908944 4.829905 4.157180 3.982612 4.273317 16 O 3.821483 5.137175 4.725540 4.891312 4.773788 17 O 4.184141 5.626333 3.710593 3.785179 4.870260 18 H 4.600282 2.082484 6.001506 4.923775 2.700273 19 H 4.878590 1.800022 4.766069 2.441636 1.079606 11 12 13 14 15 11 C 0.000000 12 H 2.638120 0.000000 13 H 4.573168 2.493747 0.000000 14 H 1.080327 2.436695 4.763815 0.000000 15 S 4.760805 4.655303 4.473209 5.336440 0.000000 16 O 4.360382 3.965895 4.264183 4.670113 1.406466 17 O 5.808959 5.451698 4.603604 6.453072 1.407304 18 H 1.080077 3.718146 5.560583 1.801009 5.193807 19 H 4.020967 5.612924 5.937212 5.101060 4.607755 16 17 18 19 16 O 0.000000 17 O 2.624429 0.000000 18 H 4.927140 6.267192 0.000000 19 H 5.363426 4.965003 3.721947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604117 0.6738040 0.6572283 ********************************************************************** 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 0.00692 0.00204 0.33218 0.37223 -0.17147 2 1PX -0.00008 -0.00101 0.09144 0.03972 -0.01564 3 1PY 0.00087 0.00148 0.01929 -0.03685 -0.14314 4 1PZ -0.00360 -0.00036 -0.08296 -0.04130 0.00111 5 2 C 1S 0.00661 0.00261 0.35035 0.13973 -0.37426 6 1PX -0.00165 -0.00188 0.04183 -0.10039 -0.02525 7 1PY -0.00223 0.00015 -0.09910 -0.14041 -0.01923 8 1PZ -0.00249 -0.00013 -0.05015 0.07806 0.02462 9 3 C 1S 0.00467 -0.00118 0.39662 -0.30005 -0.30264 10 1PX -0.00232 -0.00078 -0.01891 -0.12522 0.07423 11 1PY -0.00134 0.00104 -0.06325 -0.08138 -0.17602 12 1PZ -0.00016 0.00120 0.01038 0.10985 -0.07622 13 4 C 1S 0.00371 -0.00372 0.39342 -0.29420 0.30983 14 1PX -0.00212 0.00080 -0.04964 -0.11772 0.07128 15 1PY 0.00019 0.00026 0.01427 -0.10815 -0.17647 16 1PZ 0.00052 0.00062 0.04398 0.09262 -0.07549 17 5 C 1S 0.00432 -0.00316 0.34693 0.14235 0.37607 18 1PX -0.00187 0.00047 -0.03544 -0.13770 0.02857 19 1PY 0.00173 -0.00090 0.10380 -0.04088 0.02274 20 1PZ 0.00027 0.00070 0.04344 0.11851 -0.02102 21 6 C 1S 0.00549 -0.00134 0.32952 0.37061 0.16978 22 1PX -0.00053 -0.00077 0.06144 0.00040 0.09576 23 1PY 0.00246 0.00022 0.09915 0.06867 -0.05844 24 1PZ -0.00161 0.00124 -0.04481 0.00680 -0.09173 25 7 H 1S 0.00036 -0.00038 0.06955 -0.15050 -0.09074 26 8 H 1S 0.00247 0.00134 0.09713 0.14261 -0.06860 27 9 H 1S 0.00236 0.00181 0.10931 0.03236 -0.17231 28 10 C 1S 0.00131 -0.00046 0.19301 -0.33704 -0.30734 29 1PX -0.00081 -0.00015 -0.03607 0.01260 0.06912 30 1PY -0.00094 0.00051 -0.09951 0.10737 0.06287 31 1PZ 0.00014 0.00029 0.02736 -0.00637 -0.05985 32 11 C 1S 0.00083 -0.00205 0.19072 -0.33070 0.31363 33 1PX -0.00077 0.00105 -0.08189 0.07375 -0.07967 34 1PY 0.00006 -0.00002 0.00970 -0.04143 -0.04783 35 1PZ 0.00038 -0.00049 0.06993 -0.06492 0.06302 36 12 H 1S 0.00115 -0.00126 0.10790 0.03353 0.17292 37 13 H 1S 0.00171 -0.00041 0.09620 0.14185 0.06755 38 14 H 1S 0.00025 -0.00074 0.06317 -0.11203 0.14172 39 15 S 1S 0.63433 0.00402 -0.00596 -0.00252 -0.00069 40 1PX -0.10949 -0.28313 0.00756 0.00229 -0.00481 41 1PY -0.17142 0.26803 0.00274 -0.00185 -0.00056 42 1PZ 0.04498 0.30361 0.00668 0.00211 -0.00137 43 1D 0 0.00120 0.01813 0.00015 0.00008 -0.00011 44 1D+1 -0.08018 -0.03572 0.00150 0.00074 -0.00067 45 1D-1 0.06867 -0.02885 -0.00139 -0.00046 -0.00007 46 1D+2 -0.00219 0.05794 0.00027 -0.00029 0.00042 47 1D-2 -0.05618 0.01295 0.00090 0.00027 -0.00020 48 16 O 1S 0.45338 -0.58243 -0.00982 -0.00076 -0.00178 49 1PX -0.10940 0.04762 0.00381 0.00064 -0.00008 50 1PY 0.19119 -0.15295 -0.00329 -0.00102 -0.00083 51 1PZ 0.13998 -0.07884 -0.00004 0.00078 -0.00017 52 17 O 1S 0.44612 0.58783 -0.00630 -0.00504 0.00595 53 1PX 0.17786 0.13668 -0.00015 -0.00020 -0.00061 54 1PY -0.08348 -0.02115 0.00093 -0.00027 -0.00064 55 1PZ -0.16844 -0.11830 0.00397 0.00240 -0.00220 56 18 H 1S 0.00026 -0.00070 0.06894 -0.14853 0.09364 57 19 H 1S 0.00052 0.00011 0.06422 -0.11509 -0.13994 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 -0.01446 -0.08452 -0.00484 0.00140 0.10142 3 1PY 0.20083 -0.20040 -0.23177 0.00135 -0.08324 4 1PZ 0.03360 0.05547 -0.01951 0.00539 -0.10208 5 2 C 1S 0.28626 -0.20877 -0.27754 0.00072 0.13999 6 1PX -0.12096 -0.11050 0.09318 0.00206 0.18284 7 1PY -0.10916 -0.06963 -0.16033 -0.00246 0.16075 8 1PZ 0.10106 0.09418 -0.09962 0.00636 -0.15241 9 3 C 1S -0.14000 -0.17032 0.22442 0.00140 0.19716 10 1PX -0.07245 0.13556 0.13184 0.00553 -0.14303 11 1PY -0.16451 0.18714 -0.24694 -0.00163 0.01682 12 1PZ 0.06086 -0.11150 -0.13750 0.00180 0.13722 13 4 C 1S 0.14188 -0.16907 0.22202 0.00491 -0.20057 14 1PX 0.14819 0.19095 -0.08153 -0.00016 0.07589 15 1PY 0.00423 0.05985 0.28692 -0.00076 0.17734 16 1PZ -0.12235 -0.15734 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-0.11844 -0.08369 -0.24873 0.00074 -0.07515 37 13 H 1S -0.14175 0.19124 0.04572 -0.00234 0.19578 38 14 H 1S 0.15419 0.14294 -0.18506 -0.00397 0.16677 39 15 S 1S 0.00017 -0.00256 0.00180 -0.51975 -0.00619 40 1PX 0.00204 -0.00318 0.00033 -0.03588 0.00051 41 1PY -0.00028 -0.00183 -0.00086 -0.05595 0.00054 42 1PZ 0.00160 -0.00139 -0.00005 0.01591 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 -0.00083 0.00003 47 1D-2 0.00013 0.00008 0.00008 -0.00835 -0.00013 48 16 O 1S 0.00084 0.00238 -0.00411 0.52014 0.00694 49 1PX 0.00007 -0.00171 -0.00061 0.09316 0.00127 50 1PY 0.00035 -0.00077 0.00149 -0.24901 -0.00328 51 1PZ 0.00001 -0.00104 0.00088 -0.14296 -0.00219 52 17 O 1S -0.00337 0.00126 -0.00077 0.52088 0.00671 53 1PX 0.00113 -0.00115 -0.00023 -0.22327 -0.00321 54 1PY -0.00002 -0.00093 -0.00118 0.05237 0.00177 55 1PZ 0.00199 0.00032 -0.00113 0.19718 0.00171 56 18 H 1S 0.13945 0.19964 -0.07477 -0.00418 0.21404 57 19 H 1S -0.15349 0.14574 -0.18735 0.00023 -0.16585 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 0.27932 -0.02756 0.12183 -0.03635 -0.00774 3 1PY 0.06142 0.31927 0.00105 0.00181 -0.00204 4 1PZ -0.24969 0.06101 -0.10803 -0.03191 -0.00228 5 2 C 1S -0.00725 0.07383 0.17530 -0.00504 -0.00288 6 1PX 0.05107 -0.21841 -0.04892 -0.03366 -0.00980 7 1PY -0.27721 -0.05443 0.20289 0.00897 0.00295 8 1PZ -0.07510 0.20074 0.07261 -0.03635 -0.00955 9 3 C 1S -0.09830 -0.02406 -0.20859 -0.00382 -0.00134 10 1PX -0.06172 0.20342 -0.06407 -0.02840 -0.01179 11 1PY -0.14875 -0.13476 -0.14957 -0.00151 -0.00162 12 1PZ 0.04413 -0.19014 0.06472 -0.03203 -0.01454 13 4 C 1S -0.09894 -0.02677 0.21168 0.00016 -0.00052 14 1PX -0.12214 0.02322 0.13611 -0.02367 -0.01169 15 1PY 0.00902 0.30762 0.01170 0.00349 0.00069 16 1PZ 0.10904 0.00391 -0.10245 -0.02662 -0.00684 17 5 C 1S -0.01011 0.07411 -0.17518 -0.00335 0.00070 18 1PX -0.13776 -0.15713 -0.08741 -0.02174 -0.00252 19 1PY 0.20720 -0.23014 0.16990 0.00196 0.00194 20 1PZ 0.14577 0.11091 0.10413 -0.02814 -0.00461 21 6 C 1S -0.03163 -0.02917 0.18751 -0.00139 0.00053 22 1PX 0.18931 0.17404 -0.06874 -0.02932 -0.00313 23 1PY 0.29361 -0.20952 -0.14490 -0.00412 0.00000 24 1PZ -0.13920 -0.18118 0.04864 -0.02621 -0.00098 25 7 H 1S 0.18632 0.17910 0.10966 0.00259 0.00181 26 8 H 1S -0.26430 0.01205 -0.20526 0.00153 0.00327 27 9 H 1S -0.18579 0.09413 0.24334 0.00203 0.00086 28 10 C 1S 0.08722 -0.03369 0.03056 -0.00077 -0.00084 29 1PX 0.13781 0.22281 0.08657 -0.01318 -0.00595 30 1PY 0.21527 -0.16017 0.35072 0.00466 0.00118 31 1PZ -0.11783 -0.21229 -0.05459 -0.01967 -0.01055 32 11 C 1S 0.08838 -0.03426 -0.03245 -0.00017 -0.00019 33 1PX 0.21289 0.02581 -0.26360 -0.01179 -0.00103 34 1PY 0.05423 0.34050 0.08539 0.00237 0.00049 35 1PZ -0.17222 0.00739 0.23509 -0.01475 -0.00868 36 12 H 1S -0.18507 0.09309 -0.24115 0.00065 0.00003 37 13 H 1S -0.26063 0.01274 0.20891 0.00598 0.00075 38 14 H 1S 0.10124 -0.19753 -0.19394 -0.00033 0.00178 39 15 S 1S -0.00208 0.00054 0.00003 -0.00093 0.12214 40 1PX 0.00373 -0.00159 -0.00122 0.38139 0.29553 41 1PY -0.00159 0.00025 0.00258 -0.12064 0.45049 42 1PZ 0.00349 -0.00120 -0.00211 0.46231 -0.12926 43 1D 0 -0.00022 0.00017 0.00004 0.01331 0.02692 44 1D+1 0.00015 -0.00005 -0.00006 -0.01328 -0.04223 45 1D-1 -0.00044 0.00021 0.00053 -0.02955 0.06599 46 1D+2 0.00017 -0.00015 0.00000 -0.02307 0.01774 47 1D-2 -0.00027 0.00007 -0.00023 -0.01833 -0.08491 48 16 O 1S 0.00047 -0.00027 0.00135 0.00079 0.08479 49 1PX 0.00324 -0.00162 -0.00081 0.34466 0.40877 50 1PY -0.00122 0.00031 0.00053 -0.10885 0.29341 51 1PZ 0.00278 -0.00081 -0.00302 0.41740 -0.26372 52 17 O 1S 0.00282 -0.00103 -0.00018 0.00066 0.09031 53 1PX -0.00093 0.00084 -0.00030 0.34552 0.13257 54 1PY -0.00022 0.00027 0.00321 -0.10873 0.55307 55 1PZ 0.00213 -0.00032 -0.00220 0.41972 0.03248 56 18 H 1S 0.18692 0.17795 -0.10879 0.00084 0.00211 57 19 H 1S 0.10293 -0.20207 0.19342 0.00080 -0.00065 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 -0.19522 0.21768 -0.08336 0.24043 3 1PY -0.00022 -0.13359 0.08592 -0.04528 -0.02720 4 1PZ 0.00531 0.17924 -0.19557 0.10033 0.25145 5 2 C 1S 0.00122 -0.06482 -0.02247 -0.07457 0.00401 6 1PX 0.00192 -0.12727 -0.12053 0.11244 0.25082 7 1PY 0.00411 0.40382 -0.16577 -0.04964 -0.03197 8 1PZ 0.00402 0.17182 0.08660 -0.07828 0.26161 9 3 C 1S -0.00046 -0.04765 -0.05655 -0.00736 0.00835 10 1PX -0.00074 0.11739 0.11858 -0.08319 0.28136 11 1PY -0.00123 0.11428 0.35905 -0.04120 -0.01775 12 1PZ 0.00002 -0.08760 -0.09017 0.11947 0.30594 13 4 C 1S 0.00030 0.04389 -0.05589 0.01010 -0.00806 14 1PX -0.00359 -0.11356 0.29795 0.10703 0.26600 15 1PY 0.00000 -0.07417 -0.04420 0.11504 -0.03156 16 1PZ -0.00030 0.10156 -0.25718 -0.03704 0.30985 17 5 C 1S 0.00018 0.06316 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0.00072 -0.19683 -0.17745 -0.13183 0.00222 38 14 H 1S 0.00069 0.02137 -0.08294 -0.30232 0.02261 39 15 S 1S 0.00000 -0.00032 0.00070 0.00067 0.00214 40 1PX 0.20908 -0.00201 0.00745 0.00389 0.03814 41 1PY -0.20510 -0.00043 0.00095 0.00087 -0.00216 42 1PZ -0.22644 0.00297 0.00241 0.00306 0.03812 43 1D 0 -0.01330 0.00043 0.00028 0.00040 0.00345 44 1D+1 0.02636 -0.00025 -0.00051 -0.00057 -0.00750 45 1D-1 0.02062 -0.00006 0.00059 0.00015 0.00238 46 1D+2 -0.04252 -0.00033 -0.00053 -0.00017 -0.00357 47 1D-2 -0.00868 0.00034 -0.00130 -0.00057 -0.00762 48 16 O 1S -0.33451 0.00179 -0.00138 0.00026 -0.00063 49 1PX -0.12133 -0.00112 0.00642 0.00464 0.04638 50 1PY 0.49918 -0.00409 0.00496 0.00082 0.00771 51 1PZ 0.23153 0.00039 0.00441 0.00246 0.04353 52 17 O 1S 0.33232 -0.00310 0.00272 -0.00002 -0.00099 53 1PX -0.43433 0.00599 0.00258 0.00477 0.05726 54 1PY 0.01767 -0.00188 0.00448 0.00082 0.00500 55 1PZ 0.36171 0.00093 0.00667 0.00405 0.04618 56 18 H 1S 0.00136 0.09460 -0.18900 0.24259 -0.02475 57 19 H 1S 0.00104 -0.02723 -0.08254 0.31001 -0.02631 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 -0.11480 -0.20630 0.01054 -0.00492 0.14285 3 1PY 0.34303 -0.14899 -0.00353 -0.00085 -0.21580 4 1PZ 0.14662 0.15445 0.01871 -0.00605 -0.13663 5 2 C 1S -0.06957 0.01987 0.00090 -0.00107 -0.02751 6 1PX -0.08311 0.23192 0.01712 -0.00577 -0.15069 7 1PY -0.23793 0.12898 0.00194 0.00058 0.19370 8 1PZ 0.05621 -0.22044 0.01764 -0.00680 0.19269 9 3 C 1S 0.06501 0.06441 0.00065 0.00068 0.02336 10 1PX 0.07975 -0.20026 0.00545 -0.00054 0.21863 11 1PY -0.14482 -0.13143 -0.00336 -0.00186 -0.25645 12 1PZ -0.08382 0.16407 0.00651 -0.00155 -0.18798 13 4 C 1S 0.06547 -0.06504 -0.00076 0.00028 0.01947 14 1PX -0.05215 0.19066 -0.00674 0.00372 -0.05566 15 1PY 0.16194 0.15689 0.00582 0.00163 0.38114 16 1PZ 0.06485 -0.15723 -0.01198 0.00501 0.05329 17 5 C 1S -0.07210 -0.02077 -0.00156 0.00008 -0.02781 18 1PX -0.18417 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3 1PY 0.97111 4 1PZ 1.01748 5 2 C 1S 1.11421 6 1PX 1.00763 7 1PY 1.05429 8 1PZ 1.01903 9 3 C 1S 1.09018 10 1PX 0.94946 11 1PY 0.95186 12 1PZ 0.94756 13 4 C 1S 1.09009 14 1PX 0.95822 15 1PY 0.94815 16 1PZ 0.95770 17 5 C 1S 1.11449 18 1PX 0.99375 19 1PY 1.04313 20 1PZ 0.99892 21 6 C 1S 1.10790 22 1PX 1.00827 23 1PY 1.03888 24 1PZ 1.00231 25 7 H 1S 0.84090 26 8 H 1S 0.84924 27 9 H 1S 0.84424 28 10 C 1S 1.12377 29 1PX 1.09461 30 1PY 1.06266 31 1PZ 1.09394 32 11 C 1S 1.12461 33 1PX 1.03761 34 1PY 1.15296 35 1PZ 1.03422 36 12 H 1S 0.84634 37 13 H 1S 0.84865 38 14 H 1S 0.84178 39 15 S 1S 1.90101 40 1PX 0.79690 41 1PY 0.85337 42 1PZ 0.76959 43 1D 0 0.06586 44 1D+1 0.14426 45 1D-1 0.13704 46 1D+2 0.06528 47 1D-2 0.12216 48 16 O 1S 1.86942 49 1PX 1.57194 50 1PY 1.59305 51 1PZ 1.53422 52 17 O 1S 1.86953 53 1PX 1.55155 54 1PY 1.62398 55 1PZ 1.53173 56 18 H 1S 0.84301 57 19 H 1S 0.84238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939054 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157363 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855458 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568624 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576790 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.842379 Mulliken charges: 1 1 C -0.122174 2 C -0.195164 3 C 0.060946 4 C 0.045843 5 C -0.150293 6 C -0.157363 7 H 0.159097 8 H 0.150763 9 H 0.155763 10 C -0.374979 11 C -0.349394 12 H 0.153655 13 H 0.151346 14 H 0.158216 15 S 1.144542 16 O -0.568624 17 O -0.576790 18 H 0.156986 19 H 0.157621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.060946 4 C 0.045843 5 C 0.003363 6 C -0.006017 10 C -0.058261 11 C -0.034192 15 S 1.144542 16 O -0.568624 17 O -0.576790 APT charges: 1 1 C -0.122174 2 C -0.195164 3 C 0.060946 4 C 0.045843 5 C -0.150293 6 C -0.157363 7 H 0.159097 8 H 0.150763 9 H 0.155763 10 C -0.374979 11 C -0.349394 12 H 0.153655 13 H 0.151346 14 H 0.158216 15 S 1.144542 16 O -0.568624 17 O -0.576790 18 H 0.156986 19 H 0.157621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028589 2 C -0.039401 3 C 0.060946 4 C 0.045843 5 C 0.003363 6 C -0.006017 10 C -0.058261 11 C -0.034192 15 S 1.144542 16 O -0.568624 17 O -0.576790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0532 Y= 0.8416 Z= -0.3465 Tot= 1.3920 N-N= 3.270366252287D+02 E-N=-5.827052819838D+02 KE=-3.416340641372D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188839 -0.899454 2 O -1.119735 -0.875587 3 O -1.090491 -1.103849 4 O -1.013457 -1.021475 5 O -0.990742 -1.004165 6 O -0.903177 -0.910127 7 O -0.836601 -0.853448 8 O -0.767621 -0.773436 9 O -0.737152 -0.586228 10 O -0.720253 -0.732816 11 O -0.628630 -0.625178 12 O -0.606108 -0.578032 13 O -0.592474 -0.609937 14 O -0.561293 -0.382104 15 O -0.545649 -0.372391 16 O -0.541875 -0.361594 17 O -0.527693 -0.528167 18 O -0.524697 -0.497967 19 O -0.507595 -0.526199 20 O -0.493173 -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 -0.440968 26 O -0.400694 -0.421783 27 O -0.399170 -0.416796 28 O -0.353096 -0.240858 29 O -0.320004 -0.359340 30 V -0.029355 -0.311690 31 V -0.014825 -0.116573 32 V 0.015372 -0.078970 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 0.153121 -0.230537 40 V 0.167257 -0.199470 41 V 0.188473 -0.202567 42 V 0.196309 -0.206989 43 V 0.198618 -0.221783 44 V 0.211317 -0.207369 45 V 0.214184 -0.223413 46 V 0.216849 -0.235454 47 V 0.219284 -0.235837 48 V 0.222206 -0.249779 49 V 0.224469 -0.210621 50 V 0.226506 -0.222577 51 V 0.227689 -0.233068 52 V 0.237954 -0.238592 53 V 0.304133 -0.042811 54 V 0.312101 -0.115232 55 V 0.315456 -0.086390 56 V 0.326832 -0.092780 57 V 0.353170 -0.038632 Total kinetic energy from orbitals=-3.416340641372D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.869 -4.331 93.114 -49.891 11.140 61.114 This type of calculation cannot be archived. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 12:10:38 2018.