Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11360. 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 exo\exo 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 -0.21686 -1.28287 1.58561 C -0.27023 0.09734 1.4567 C 0.77579 0.80066 0.6822 C 1.41975 -0.00366 -0.38994 C 0.90411 -1.39147 -0.53601 C 0.3949 -2.05572 0.57735 H 1.87881 2.61383 0.42291 H -0.74693 -1.78393 2.39616 H -0.82109 0.69895 2.18036 C 1.11599 2.06853 0.95797 C 2.4054 0.4466 -1.17817 H 1.19642 -1.94089 -1.43296 H 0.33136 -3.13805 0.60051 H 2.86147 -0.14431 -1.95956 S -1.6199 0.12262 -0.43759 O -0.79453 -0.8154 -1.21494 O -1.88367 1.51076 -0.63217 H 2.82493 1.44029 -1.09848 H 0.64599 2.65287 1.73523 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 -0.216859 -1.282873 1.585608 2 6 0 -0.270227 0.097341 1.456700 3 6 0 0.775791 0.800657 0.682198 4 6 0 1.419745 -0.003662 -0.389944 5 6 0 0.904105 -1.391466 -0.536005 6 6 0 0.394896 -2.055723 0.577348 7 1 0 1.878808 2.613833 0.422908 8 1 0 -0.746931 -1.783926 2.396158 9 1 0 -0.821093 0.698948 2.180357 10 6 0 1.115986 2.068533 0.957970 11 6 0 2.405399 0.446601 -1.178172 12 1 0 1.196415 -1.940889 -1.432960 13 1 0 0.331364 -3.138052 0.600505 14 1 0 2.861466 -0.144311 -1.959563 15 16 0 -1.619899 0.122620 -0.437592 16 8 0 -0.794533 -0.815404 -1.214939 17 8 0 -1.883665 1.510762 -0.632173 18 1 0 2.824934 1.440288 -1.098479 19 1 0 0.645991 2.652869 1.735230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478427 1.479412 0.000000 4 C 2.866646 2.505255 1.486975 0.000000 5 C 2.401998 2.750723 2.511152 1.487689 0.000000 6 C 1.410010 2.418953 2.883571 2.489362 1.392870 7 H 4.574714 3.466960 2.138103 2.778983 4.232255 8 H 1.090423 2.156152 3.454911 3.952997 3.387850 9 H 2.155560 1.090442 2.192000 3.481589 3.837286 10 C 3.660919 2.460877 1.341377 2.490609 3.774712 11 C 4.183993 3.771407 2.498390 1.339983 2.458608 12 H 3.397364 3.828257 3.488107 2.211472 1.091714 13 H 2.170867 3.400404 3.964545 3.462653 2.161076 14 H 4.831216 4.640770 3.495984 2.135895 2.722715 15 S 2.835008 2.326069 2.730017 3.042639 2.944951 16 O 2.897464 2.871525 2.945624 2.498513 1.917856 17 O 3.937155 2.994049 3.050332 3.642070 4.025399 18 H 4.885942 4.232312 2.789073 2.135783 3.467678 19 H 4.031992 2.729058 2.134576 3.488870 4.645619 6 7 8 9 10 6 C 0.000000 7 H 4.902102 0.000000 8 H 2.164651 5.488944 0.000000 9 H 3.411228 3.747650 2.493338 0.000000 10 C 4.204085 1.079602 4.514453 2.668758 0.000000 11 C 3.658633 2.745478 5.261964 4.664080 2.975962 12 H 2.167247 4.965420 4.296903 4.908680 4.668884 13 H 1.084439 5.959052 2.494143 4.306583 5.277494 14 H 4.021614 3.774804 5.889072 5.604575 4.056523 15 S 3.136029 4.380360 3.525213 2.797124 3.635827 16 O 2.483027 4.646392 3.739027 3.717795 4.085182 17 O 4.401658 4.060316 4.617134 3.114230 3.440577 18 H 4.575541 2.141724 5.946954 4.959220 2.746667 19 H 4.855366 1.800986 4.697042 2.483602 1.080036 11 12 13 14 15 11 C 0.000000 12 H 2.688246 0.000000 13 H 4.507222 2.513263 0.000000 14 H 1.080623 2.505474 4.681650 0.000000 15 S 4.105660 3.630489 3.939169 4.740283 0.000000 16 O 3.439996 2.297417 3.155658 3.790931 1.471525 17 O 4.452710 4.694896 5.295028 5.197836 1.426314 18 H 1.081561 3.767799 5.483214 1.803817 4.682901 19 H 4.055989 5.607406 5.909429 5.136540 4.032068 16 17 18 19 16 O 0.000000 17 O 2.633794 0.000000 18 H 4.266410 4.732157 0.000000 19 H 4.775722 3.648036 3.774659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954814 1.1016742 0.9364550 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.409804119451 -2.424278633273 2.996364874113 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 -0.510655023711 0.183947831501 2.752764057775 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 1.466032526357 1.513022456378 1.289167388402 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 2.682929228534 -0.006920177099 -0.736887367162 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 1.708510845373 -2.629489663222 -1.012902655857 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 0.746245290972 -3.884753475074 1.091029603369 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 3.550432576275 4.939428527099 0.799180299406 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 -1.411495030162 -3.371131581334 4.528082391123 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 -1.551640899629 1.320820301128 4.120277601920 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 2.108907908135 3.908960866836 1.810300943520 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 4.545545350317 0.843953580673 -2.226422417434 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 2.260896691276 -3.667748664330 -2.707901959380 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 0.626187210298 -5.930058870754 1.134789991428 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 5.407387078564 -0.272708267963 -3.703037410136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.061165472935 0.231718218414 -0.826929037942 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 -1.501449773540 -1.540890247659 -2.295901978162 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.559610976102 2.854926431971 -1.194633838605 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 5.338351603477 2.721749872482 -2.075824472726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.220746074309 5.013195876422 3.279109477567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556911094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540184332E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28305 -0.16293 0.39602 -0.11296 2 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03166 3 1PY 0.03262 -0.04338 -0.03446 -0.00730 -0.12225 4 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04833 5 2 C 1S 0.13613 -0.25192 -0.18784 0.16744 -0.33902 6 1PX 0.00152 -0.06306 -0.05363 -0.03935 -0.04866 7 1PY -0.01138 0.07123 0.01114 -0.16975 -0.05828 8 1PZ -0.05514 0.04925 0.02276 0.03357 0.00313 9 3 C 1S 0.12209 -0.26232 -0.25375 -0.26370 -0.35630 10 1PX -0.03358 0.00491 -0.00988 -0.11113 0.06798 11 1PY -0.03009 0.07158 0.01764 -0.11338 -0.12598 12 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13453 13 4 C 1S 0.09644 -0.29672 -0.24430 -0.34323 0.25808 14 1PX -0.03862 0.04825 -0.00091 -0.09983 0.08184 15 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13768 16 1PZ 0.01846 -0.03499 -0.02842 0.05444 -0.14813 17 5 C 1S 0.08535 -0.30690 -0.16304 0.07352 0.37936 18 1PX -0.02479 0.03351 -0.03789 -0.08468 0.03943 19 1PY 0.03188 -0.05139 -0.02829 -0.11767 0.01502 20 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00061 21 6 C 1S 0.07804 -0.28542 -0.14944 0.33856 0.18680 22 1PX -0.00907 0.00760 -0.01282 -0.05066 0.06063 23 1PY 0.04381 -0.11363 -0.05612 0.06451 0.01346 24 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11476 25 7 H 1S 0.01222 -0.03655 -0.05409 -0.13037 -0.11568 26 8 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 27 9 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 28 10 C 1S 0.04181 -0.10384 -0.14568 -0.28326 -0.36015 29 1PX -0.01340 0.01273 0.01487 -0.00353 0.05869 30 1PY -0.02798 0.06515 0.07022 0.08497 0.10816 31 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 32 11 C 1S 0.02796 -0.12918 -0.14399 -0.36939 0.27122 33 1PX -0.01888 0.05783 0.04950 0.08635 -0.05892 34 1PY -0.00558 0.02881 0.01940 0.01332 -0.08019 35 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 36 12 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13012 0.12841 39 15 S 1S 0.61124 0.09347 0.11894 -0.00069 -0.01375 40 1PX 0.10425 -0.14125 0.14538 -0.02205 -0.02977 41 1PY 0.13464 0.27098 -0.30287 0.02926 0.03420 42 1PZ -0.12866 -0.01759 -0.14969 0.05174 -0.03985 43 1D 0 -0.03978 -0.02147 0.01107 -0.00167 -0.00920 44 1D+1 -0.02007 0.00939 -0.03637 0.00885 -0.00191 45 1D-1 0.01505 -0.02116 0.04635 -0.00978 -0.00683 46 1D+2 -0.05947 -0.04308 0.01943 -0.00414 -0.00795 47 1D-2 -0.05839 -0.00226 -0.02862 0.00222 -0.00451 48 16 O 1S 0.37405 -0.27266 0.59730 -0.10082 0.01967 49 1PX -0.09394 -0.01976 -0.13302 0.02327 0.05901 50 1PY 0.16054 -0.01286 0.12029 -0.03724 -0.02315 51 1PZ 0.11542 -0.08209 0.09270 0.00980 0.00276 52 17 O 1S 0.47367 0.42963 -0.33878 0.05215 0.09466 53 1PX 0.07195 0.01592 -0.00633 -0.00253 -0.00487 54 1PY -0.25711 -0.15232 0.07581 -0.01190 -0.02036 55 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 56 18 H 1S 0.00938 -0.04275 -0.05452 -0.15694 0.07424 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.29883 0.26217 -0.04297 -0.15154 0.21145 2 1PX -0.07646 0.01655 -0.08195 0.01038 -0.11088 3 1PY 0.13491 -0.25074 0.19088 0.00724 0.01522 4 1PZ 0.09300 -0.02094 0.09141 -0.08066 0.13661 5 2 C 1S 0.26472 -0.26040 0.27558 0.04582 -0.13657 6 1PX -0.06615 -0.04452 -0.12062 -0.06006 -0.12141 7 1PY -0.15825 -0.10308 0.05335 0.10341 -0.22554 8 1PZ 0.07081 0.06083 0.16307 -0.06814 0.08528 9 3 C 1S -0.14364 -0.12558 -0.21662 -0.03475 -0.20506 10 1PX -0.04411 0.13569 -0.14328 -0.08778 0.13446 11 1PY -0.15777 0.24444 0.14885 0.02410 0.07251 12 1PZ -0.02109 0.00192 0.22553 0.04799 -0.10415 13 4 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 14 1PX 0.15810 0.17225 0.10653 0.04912 -0.04391 15 1PY 0.10559 0.14108 -0.17718 -0.00791 -0.17910 16 1PZ -0.11525 -0.08503 -0.21663 -0.03611 -0.06271 17 5 C 1S -0.33547 -0.18359 0.25068 0.03587 0.13538 18 1PX 0.05834 -0.05447 0.02305 0.03271 0.13165 19 1PY 0.12475 -0.14170 -0.12683 -0.11892 0.20570 20 1PZ -0.05988 0.06647 -0.16672 0.07626 -0.11323 21 6 C 1S -0.24213 0.32344 -0.10589 0.11440 -0.23693 22 1PX -0.09567 -0.09881 0.06962 0.05356 -0.02411 23 1PY 0.02692 -0.08060 -0.00926 -0.05518 0.13167 24 1PZ 0.19831 0.16183 -0.17871 -0.08840 0.07241 25 7 H 1S -0.12192 0.20297 0.08704 -0.00998 0.20651 26 8 H 1S 0.15837 0.17143 -0.00711 -0.11080 0.18937 27 9 H 1S 0.11424 -0.11201 0.24349 0.04734 -0.06642 28 10 C 1S -0.31329 0.32633 0.18663 -0.00418 0.24493 29 1PX 0.01842 0.05537 -0.03906 -0.02797 0.09304 30 1PY 0.03382 0.06701 0.13313 0.01890 0.20264 31 1PZ 0.00026 -0.01790 0.10705 0.02075 0.00348 32 11 C 1S 0.37685 0.25397 0.17506 0.10572 -0.22436 33 1PX -0.01631 0.06090 0.11029 0.06739 -0.15780 34 1PY -0.00807 0.06978 -0.04450 0.01533 -0.12661 35 1PZ 0.01199 -0.02089 -0.14252 -0.05516 0.09114 36 12 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07500 37 13 H 1S -0.11857 0.19702 -0.04710 0.08136 -0.18727 38 14 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14789 39 15 S 1S 0.04863 -0.00909 -0.07792 0.48626 0.16513 40 1PX 0.00663 -0.04608 -0.00324 0.00173 -0.02102 41 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 42 1PZ 0.02892 -0.06763 0.04456 0.06961 -0.00787 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 45 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 47 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00178 48 16 O 1S -0.05034 0.05064 0.13597 -0.46264 -0.15590 49 1PX -0.06765 -0.08123 0.09722 -0.18365 -0.01980 50 1PY 0.04200 -0.00063 -0.08557 0.16084 0.08155 51 1PZ -0.00739 -0.02127 -0.03069 0.16084 0.04601 52 17 O 1S -0.05659 0.04160 0.08322 -0.46898 -0.14908 53 1PX -0.00089 -0.01636 -0.00748 0.04841 0.00601 54 1PY -0.00395 -0.00394 0.03588 -0.22337 -0.09510 55 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 56 18 H 1S 0.16067 0.17272 0.08386 0.07089 -0.19840 57 19 H 1S -0.13801 0.15017 0.18450 0.01921 0.16159 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02568 0.00263 -0.16629 -0.06198 -0.01403 2 1PX 0.13843 -0.17876 0.07016 -0.10979 -0.13507 3 1PY 0.20488 0.20115 0.15774 -0.16874 -0.05284 4 1PZ -0.27301 0.11690 -0.09400 -0.12451 0.11952 5 2 C 1S -0.02497 0.03174 0.19433 0.00663 -0.01795 6 1PX 0.08856 -0.18957 -0.13260 -0.20739 -0.09517 7 1PY -0.22095 -0.18529 0.05541 0.16333 0.04548 8 1PZ -0.17325 0.10057 0.16697 -0.14020 -0.00418 9 3 C 1S -0.10776 0.00376 -0.20186 -0.07754 0.01244 10 1PX -0.01856 0.20460 0.02371 -0.15943 -0.02570 11 1PY -0.13195 0.01909 -0.13040 -0.00010 0.02380 12 1PZ -0.03500 -0.23202 -0.02450 -0.13325 -0.08839 13 4 C 1S -0.10192 -0.05164 0.19249 0.06068 -0.01379 14 1PX -0.10623 -0.03481 0.17832 -0.09612 -0.11204 15 1PY -0.05225 0.28940 0.06641 0.07543 -0.03542 16 1PZ 0.09402 0.14282 -0.02788 -0.15030 0.02893 17 5 C 1S -0.01776 0.08538 -0.12938 -0.10506 0.04553 18 1PX -0.14269 -0.14203 0.02165 -0.21246 0.05812 19 1PY 0.10339 -0.26806 -0.00719 0.15046 0.01230 20 1PZ 0.22023 -0.05075 0.25301 -0.11524 0.01718 21 6 C 1S -0.05134 -0.05338 0.17608 0.04411 -0.02459 22 1PX 0.00534 0.04686 0.10275 -0.22718 0.02613 23 1PY 0.37517 -0.04624 -0.13175 -0.11032 -0.09772 24 1PZ -0.05535 -0.27912 -0.07082 0.06424 -0.05880 25 7 H 1S 0.18189 0.14762 0.13364 0.03757 0.02827 26 8 H 1S -0.25635 0.05635 -0.20649 -0.00553 0.12391 27 9 H 1S -0.18973 0.04824 0.23819 0.07841 0.03624 28 10 C 1S 0.09740 -0.04187 0.04112 0.01144 -0.00164 29 1PX 0.11131 0.20707 0.09401 -0.05516 0.00448 30 1PY 0.23958 -0.04997 0.27972 0.15993 0.00222 31 1PZ 0.00744 -0.25399 0.07205 -0.00965 -0.07398 32 11 C 1S 0.08614 -0.02141 -0.04886 -0.00330 -0.00371 33 1PX 0.19244 0.01477 -0.23068 -0.13389 0.07493 34 1PY 0.13866 0.32312 -0.04168 0.01143 0.03677 35 1PZ -0.12262 0.13241 0.27542 0.00270 -0.09416 36 12 H 1S -0.18596 0.13223 -0.20939 -0.07810 0.01425 37 13 H 1S -0.26500 -0.00271 0.17103 0.10616 0.05230 38 14 H 1S 0.10103 -0.17829 -0.21306 -0.04764 0.05549 39 15 S 1S -0.03185 0.05669 -0.05919 0.02815 -0.06487 40 1PX 0.06203 -0.02477 -0.03825 0.21760 0.34972 41 1PY -0.01930 0.00613 -0.07836 0.12508 -0.19345 42 1PZ 0.06153 0.10180 -0.04244 0.35100 -0.04437 43 1D 0 -0.01043 -0.01004 0.01308 -0.02747 0.01871 44 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03869 45 1D-1 -0.00604 -0.00949 0.02104 -0.01385 0.03302 46 1D+2 0.00445 -0.00744 -0.00372 0.00857 0.04228 47 1D-2 -0.00694 -0.00214 -0.00774 0.01598 0.00760 48 16 O 1S -0.02523 0.02452 0.01033 0.07329 -0.25968 49 1PX 0.06850 0.07679 -0.18709 0.42667 -0.11835 50 1PY -0.01292 -0.11986 0.01733 -0.09795 0.35947 51 1PZ 0.11537 0.05195 -0.02293 0.17447 0.32367 52 17 O 1S 0.06899 -0.03806 0.11005 -0.05875 0.29032 53 1PX 0.01214 -0.00795 -0.06274 0.18286 0.17742 54 1PY 0.06420 -0.05227 0.11262 -0.00581 0.49729 55 1PZ 0.01495 0.06055 -0.03370 0.25413 -0.10878 56 18 H 1S 0.17566 0.20023 -0.09375 -0.02895 0.04083 57 19 H 1S 0.10084 -0.21084 0.13469 0.07773 -0.03599 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02836 -0.05016 0.02262 0.04489 0.00275 2 1PX -0.03661 -0.09604 0.08082 -0.02837 0.19220 3 1PY 0.04079 -0.23746 0.03074 -0.16051 -0.22099 4 1PZ -0.16142 0.19198 -0.06367 0.09629 -0.26356 5 2 C 1S -0.05819 -0.05733 -0.01957 -0.07287 0.08065 6 1PX -0.11948 -0.20904 -0.10591 0.10236 -0.06875 7 1PY -0.08158 0.28576 -0.00235 0.11467 0.26492 8 1PZ -0.02408 0.24691 0.18118 -0.05568 0.03937 9 3 C 1S 0.00135 -0.01615 -0.07046 -0.02138 -0.04279 10 1PX 0.06595 0.09340 0.05945 -0.11372 -0.08130 11 1PY 0.30194 0.04412 0.28476 -0.09303 0.06074 12 1PZ 0.07367 -0.05234 0.04332 0.08589 0.04566 13 4 C 1S -0.02944 0.06386 -0.03984 0.01766 -0.04792 14 1PX 0.20833 -0.15387 0.11827 0.05727 -0.02199 15 1PY 0.04345 -0.19286 0.03212 0.09033 -0.09057 16 1PZ -0.15753 0.16788 -0.14633 -0.00049 -0.09797 17 5 C 1S -0.00237 0.05706 0.02046 0.08678 0.06668 18 1PX -0.08823 -0.06096 -0.09756 -0.02727 0.13661 19 1PY -0.07368 0.24044 -0.01334 -0.07870 0.08485 20 1PZ 0.05953 0.35181 0.18163 -0.02264 -0.23622 21 6 C 1S -0.00795 0.01973 0.05441 -0.06015 0.00988 22 1PX -0.07388 0.08714 0.06319 0.00196 -0.15048 23 1PY 0.23087 0.14888 0.26751 0.15228 0.17529 24 1PZ -0.07600 -0.08063 -0.05550 -0.03499 0.33396 25 7 H 1S -0.17433 -0.02115 -0.11514 -0.22605 0.19410 26 8 H 1S -0.07453 0.19905 -0.06664 0.14975 -0.14790 27 9 H 1S -0.03173 0.27624 0.10788 -0.04788 0.19476 28 10 C 1S 0.00514 -0.01667 -0.00597 -0.03883 -0.02538 29 1PX -0.13147 0.00129 -0.08933 -0.27783 0.20258 30 1PY -0.29840 -0.05386 -0.22713 0.10767 -0.02142 31 1PZ -0.01443 -0.01385 -0.04676 0.35418 -0.26566 32 11 C 1S 0.00735 0.00820 0.01623 0.03557 -0.03445 33 1PX -0.16043 0.20420 -0.12068 -0.06112 -0.01422 34 1PY -0.19010 0.06472 0.02430 0.41038 0.23051 35 1PZ 0.08676 -0.11358 0.11229 0.28400 0.08341 36 12 H 1S -0.03011 -0.28486 -0.12001 0.07552 0.18254 37 13 H 1S -0.16430 -0.09946 -0.16766 -0.14525 -0.11328 38 14 H 1S -0.01997 0.09424 -0.10280 -0.31301 -0.16074 39 15 S 1S 0.08324 0.01494 -0.10246 0.01647 0.02614 40 1PX -0.09757 -0.14710 0.24782 -0.01299 -0.07339 41 1PY -0.22115 -0.01625 0.22167 -0.05160 -0.07818 42 1PZ 0.22382 0.05492 -0.19167 -0.01758 -0.04101 43 1D 0 -0.02785 -0.01572 0.01900 -0.00639 0.01883 44 1D+1 0.00694 0.00166 -0.01653 0.00018 0.00071 45 1D-1 0.03850 0.01423 -0.04613 0.00329 0.00693 46 1D+2 -0.01764 -0.01375 0.01095 0.00042 0.02012 47 1D-2 -0.04271 -0.02791 0.04998 -0.00845 -0.00591 48 16 O 1S -0.03163 0.06164 -0.01911 -0.03926 -0.03519 49 1PX -0.14940 -0.02171 0.22498 -0.03979 -0.08638 50 1PY -0.22488 -0.11540 0.27640 -0.01794 0.03497 51 1PZ 0.30934 0.03264 -0.14431 0.08263 -0.03472 52 17 O 1S 0.15556 -0.02207 -0.11523 0.02897 0.04480 53 1PX -0.18862 -0.15488 0.36816 -0.03617 -0.13905 54 1PY 0.18127 -0.07421 -0.10706 0.03688 0.07088 55 1PZ 0.18304 0.09333 -0.19441 -0.02582 -0.06806 56 18 H 1S -0.16847 0.10079 -0.00888 0.27113 0.15717 57 19 H 1S -0.08178 -0.02855 -0.08712 0.28987 -0.22509 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 -0.01848 -0.02197 -0.01484 0.01093 2 1PX 0.12866 0.08654 0.06716 0.07198 0.16964 3 1PY -0.04817 0.24699 -0.00819 -0.03778 -0.07962 4 1PZ 0.11683 -0.08671 0.19157 -0.15010 -0.00710 5 2 C 1S -0.02546 -0.01970 0.01616 -0.02545 -0.03156 6 1PX 0.11112 -0.07835 0.32447 -0.11160 0.00649 7 1PY 0.03416 -0.27580 0.05545 0.01021 0.07448 8 1PZ -0.02632 0.14702 0.05659 0.21083 0.20355 9 3 C 1S -0.01098 -0.05921 -0.01309 -0.00028 0.02217 10 1PX 0.04336 0.19057 0.05812 0.34516 0.21435 11 1PY -0.04395 0.19179 -0.08702 -0.12194 -0.15434 12 1PZ 0.15221 0.04060 0.38587 0.00604 -0.05716 13 4 C 1S -0.03452 0.04449 -0.04348 0.04804 -0.01399 14 1PX 0.22934 -0.12087 0.19126 0.06804 0.01515 15 1PY -0.12759 -0.22681 -0.13704 0.01659 0.26743 16 1PZ 0.12679 0.01663 -0.06566 0.31442 0.14272 17 5 C 1S 0.01261 0.00893 -0.01332 -0.02245 -0.02812 18 1PX 0.24333 0.12231 -0.14525 0.00539 -0.07905 19 1PY -0.07408 0.29028 0.10671 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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 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830049 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 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 0.838984 Mulliken charges: 1 1 C -0.005668 2 C -0.345797 3 C 0.069556 4 C -0.021840 5 C 0.122743 6 C -0.339780 7 H 0.158951 8 H 0.136607 9 H 0.167763 10 C -0.358002 11 C -0.319882 12 H 0.143175 13 H 0.166724 14 H 0.156597 15 S 1.169951 16 O -0.610826 17 O -0.612418 18 H 0.161127 19 H 0.161016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178033 3 C 0.069556 4 C -0.021840 5 C 0.265918 6 C -0.173055 10 C -0.038035 11 C -0.002157 15 S 1.169951 16 O -0.610826 17 O -0.612418 APT charges: 1 1 C -0.005668 2 C -0.345797 3 C 0.069556 4 C -0.021840 5 C 0.122743 6 C -0.339780 7 H 0.158951 8 H 0.136607 9 H 0.167763 10 C -0.358002 11 C -0.319882 12 H 0.143175 13 H 0.166724 14 H 0.156597 15 S 1.169951 16 O -0.610826 17 O -0.612418 18 H 0.161127 19 H 0.161016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130939 2 C -0.178033 3 C 0.069556 4 C -0.021840 5 C 0.265918 6 C -0.173055 10 C -0.038035 11 C -0.002157 15 S 1.169951 16 O -0.610826 17 O -0.612418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= -1.0776 Z= 1.4843 Tot= 1.9349 N-N= 3.495556911094D+02 E-N=-6.274452133086D+02 KE=-3.453929929573D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927404 2 O -1.107196 -1.027386 3 O -1.071310 -0.931028 4 O -1.014352 -1.021957 5 O -0.990057 -1.003304 6 O -0.899025 -0.909160 7 O -0.848099 -0.862475 8 O -0.772123 -0.773504 9 O -0.748551 -0.638212 10 O -0.716585 -0.719272 11 O -0.633576 -0.629358 12 O -0.607321 -0.580560 13 O -0.601203 -0.604261 14 O -0.586704 -0.497777 15 O -0.546543 -0.405672 16 O -0.539330 -0.464974 17 O -0.525064 -0.511766 18 O -0.518667 -0.434565 19 O -0.510342 -0.528880 20 O -0.490993 -0.485149 21 O -0.471883 -0.380362 22 O -0.454003 -0.435135 23 O -0.443487 -0.394753 24 O -0.433307 -0.382314 25 O -0.426184 -0.355271 26 O -0.402674 -0.386104 27 O -0.369116 -0.361203 28 O -0.350109 -0.281333 29 O -0.307683 -0.336512 30 V -0.030767 -0.281992 31 V -0.015048 -0.177747 32 V 0.022353 -0.140859 33 V 0.028396 -0.244971 34 V 0.044692 -0.247387 35 V 0.084177 -0.212011 36 V 0.101585 -0.068021 37 V 0.133936 -0.221185 38 V 0.138734 -0.224532 39 V 0.152073 -0.239697 40 V 0.166334 -0.180797 41 V 0.173052 -0.214222 42 V 0.188410 -0.249074 43 V 0.195937 -0.212915 44 V 0.208030 -0.210104 45 V 0.209867 -0.233979 46 V 0.211691 -0.217188 47 V 0.214689 -0.225428 48 V 0.219739 -0.241871 49 V 0.222779 -0.243510 50 V 0.227005 -0.244668 51 V 0.228416 -0.232246 52 V 0.238944 -0.253144 53 V 0.275042 -0.067953 54 V 0.285027 -0.126672 55 V 0.290427 -0.107165 56 V 0.297708 -0.108781 57 V 0.326590 -0.045361 Total kinetic energy from orbitals=-3.453929929573D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.758 -17.926 123.295 -17.782 5.506 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001079 -0.000002123 0.000000589 2 6 0.000000569 0.000006073 -0.000002529 3 6 0.000001218 -0.000001450 0.000001317 4 6 0.000001360 -0.000000315 0.000002642 5 6 0.000000420 -0.000000974 -0.000001783 6 6 -0.000000008 -0.000000637 0.000000096 7 1 -0.000000082 -0.000000109 0.000000160 8 1 -0.000000346 0.000000034 -0.000000011 9 1 0.000000018 0.000000034 0.000000197 10 6 0.000000157 0.000001160 -0.000000108 11 6 -0.000001050 0.000000154 -0.000001134 12 1 -0.000000043 0.000000178 -0.000000174 13 1 -0.000000221 -0.000000031 -0.000000047 14 1 0.000000014 -0.000000077 0.000000242 15 16 -0.000005604 0.000001104 0.000002405 16 8 0.000003721 -0.000000965 -0.000003181 17 8 0.000000951 -0.000002110 0.000001418 18 1 -0.000000098 0.000000113 -0.000000069 19 1 0.000000104 -0.000000058 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167867 -1.284094 1.599696 2 6 0 -0.235159 0.102460 1.458116 3 6 0 0.823157 0.804002 0.698647 4 6 0 1.466559 0.000673 -0.374439 5 6 0 0.928127 -1.379168 -0.532302 6 6 0 0.439015 -2.052268 0.597513 7 1 0 1.929383 2.615584 0.442918 8 1 0 -0.687481 -1.778245 2.421337 9 1 0 -0.778863 0.700486 2.190078 10 6 0 1.164519 2.071107 0.975563 11 6 0 2.454233 0.447944 -1.161084 12 1 0 1.228140 -1.934293 -1.423941 13 1 0 0.394088 -3.135237 0.621022 14 1 0 2.907647 -0.142180 -1.944634 15 16 0 -1.568323 0.124075 -0.414263 16 8 0 -0.727409 -0.819936 -1.190972 17 8 0 -1.833428 1.512700 -0.615881 18 1 0 2.878814 1.439451 -1.077081 19 1 0 0.693150 2.655644 1.751742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395386 0.000000 3 C 2.480759 1.479523 0.000000 4 C 2.866912 2.502890 1.486882 0.000000 5 C 2.399095 2.740478 2.508484 1.489560 0.000000 6 C 1.400988 2.416195 2.883760 2.493010 1.403130 7 H 4.576470 3.468669 2.137981 2.778496 4.232211 8 H 1.090540 2.160888 3.452200 3.952315 3.390197 9 H 2.158801 1.090421 2.191244 3.479713 3.827549 10 C 3.663628 2.463235 1.341180 2.490067 3.772789 11 C 4.182974 3.769933 2.499157 1.339538 2.462256 12 H 3.393225 3.820452 3.488216 2.214134 1.092333 13 H 2.168024 3.402845 3.963298 3.460500 2.167747 14 H 4.829599 4.638511 3.496755 2.136037 2.728245 15 S 2.828470 2.298607 2.723977 3.037651 2.916494 16 O 2.883810 2.847945 2.934637 2.480649 1.867455 17 O 3.937630 2.974005 3.047570 3.637916 3.999509 18 H 4.885192 4.232210 2.789755 2.135007 3.470819 19 H 4.035591 2.732530 2.134124 3.488220 4.642389 6 7 8 9 10 6 C 0.000000 7 H 4.902442 0.000000 8 H 2.161114 5.483416 0.000000 9 H 3.405458 3.748968 2.491172 0.000000 10 C 4.203748 1.079436 4.509731 2.670278 0.000000 11 C 3.661260 2.747172 5.259279 4.663365 2.977127 12 H 2.173226 4.967724 4.298851 4.902168 4.669571 13 H 1.084156 5.954896 2.500471 4.307031 5.274967 14 H 4.025555 3.776594 5.887559 5.603239 4.057670 15 S 3.128827 4.379078 3.526376 2.781742 3.631939 16 O 2.465332 4.640144 3.737476 3.707537 4.078161 17 O 4.398331 4.061546 4.622576 3.105673 3.439797 18 H 4.577006 2.143620 5.942302 4.959738 2.747935 19 H 4.853994 1.800805 4.691893 2.486283 1.079965 11 12 13 14 15 11 C 0.000000 12 H 2.692108 0.000000 13 H 4.501031 2.513918 0.000000 14 H 1.080639 2.510684 4.675356 0.000000 15 S 4.104094 3.616149 3.942839 4.737851 0.000000 16 O 3.425092 2.262794 3.146696 3.773723 1.483769 17 O 4.451403 4.680590 5.300479 5.194420 1.428010 18 H 1.081856 3.771894 5.475873 1.804172 4.684717 19 H 4.057081 5.607022 5.907814 5.137607 4.026745 16 17 18 19 16 O 0.000000 17 O 2.644844 0.000000 18 H 4.257070 4.735324 0.000000 19 H 4.770451 3.646307 3.776042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978443 1.1073941 0.9394760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8886394451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.090632 0.004562 0.031538 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907919799579E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256761 -0.001362700 -0.000537410 2 6 -0.002867246 0.001045406 -0.003507277 3 6 -0.000019369 0.000189412 0.000055387 4 6 -0.000018210 0.000348897 -0.000209739 5 6 -0.005356764 0.002571670 -0.003264374 6 6 -0.001045060 0.000014909 0.001266577 7 1 0.000038367 -0.000007164 0.000048039 8 1 0.000278834 0.000108234 0.000123259 9 1 -0.000059354 -0.000025576 -0.000092366 10 6 0.000116688 0.000011558 0.000181535 11 6 0.000149564 -0.000215923 0.000115987 12 1 -0.000170782 0.000032333 -0.000100338 13 1 0.000316943 0.000081122 0.000071884 14 1 -0.000028275 -0.000002015 -0.000019546 15 16 0.001622842 -0.000041181 0.004309316 16 8 0.006068174 -0.002661493 0.001570048 17 8 0.000642081 -0.000029140 -0.000078352 18 1 0.000085934 -0.000064689 0.000067432 19 1 -0.000011126 0.000006342 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068174 RMS 0.001573406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006226 at pt 44 Maximum DWI gradient std dev = 0.035627685 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166795 -1.288675 1.597327 2 6 0 -0.247623 0.105688 1.442836 3 6 0 0.823303 0.804710 0.698918 4 6 0 1.466344 0.002328 -0.375054 5 6 0 0.904347 -1.368698 -0.545533 6 6 0 0.434927 -2.051596 0.601959 7 1 0 1.931286 2.615342 0.445349 8 1 0 -0.674970 -1.774513 2.430810 9 1 0 -0.782267 0.699389 2.184973 10 6 0 1.165117 2.071340 0.976277 11 6 0 2.455079 0.447153 -1.160773 12 1 0 1.216788 -1.931442 -1.429203 13 1 0 0.410410 -3.134806 0.625123 14 1 0 2.906269 -0.142229 -1.946182 15 16 0 -1.565472 0.123630 -0.407421 16 8 0 -0.707894 -0.828146 -1.185511 17 8 0 -1.831395 1.512875 -0.616165 18 1 0 2.883547 1.436989 -1.073478 19 1 0 0.692483 2.656056 1.751467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405222 0.000000 3 C 2.483886 1.479503 0.000000 4 C 2.867772 2.500618 1.486853 0.000000 5 C 2.396997 2.730286 2.505778 1.491515 0.000000 6 C 1.390998 2.413881 2.884219 2.497394 1.415430 7 H 4.579339 3.470013 2.137829 2.777962 4.231906 8 H 1.090401 2.166535 3.449154 3.951615 3.393751 9 H 2.162529 1.090455 2.190276 3.477913 3.818025 10 C 3.667341 2.465218 1.340938 2.489506 3.770645 11 C 4.182635 3.768287 2.499798 1.338963 2.465888 12 H 3.389297 3.813529 3.488589 2.216523 1.093239 13 H 2.164844 3.406239 3.961781 3.457884 2.175672 14 H 4.828511 4.636156 3.497427 2.136053 2.733813 15 S 2.823104 2.271673 2.719210 3.034415 2.888967 16 O 2.872118 2.827031 2.926064 2.464516 1.816890 17 O 3.939431 2.954318 3.046040 3.635240 3.974008 18 H 4.885389 4.231835 2.790299 2.134130 3.473879 19 H 4.040175 2.735586 2.133649 3.487581 4.638937 6 7 8 9 10 6 C 0.000000 7 H 4.903461 0.000000 8 H 2.157161 5.477724 0.000000 9 H 3.399326 3.749738 2.488401 0.000000 10 C 4.203794 1.079277 4.504683 2.671235 0.000000 11 C 3.664967 2.748642 5.256661 4.662408 2.978082 12 H 2.179761 4.969678 4.301520 4.896913 4.670253 13 H 1.083736 5.950596 2.507779 4.307745 5.272271 14 H 4.030661 3.778123 5.886228 5.601791 4.058604 15 S 3.122828 4.377575 3.528668 2.768648 3.628265 16 O 2.449064 4.634931 3.738244 3.701224 4.072900 17 O 4.396077 4.062021 4.629071 3.099807 3.439016 18 H 4.579634 2.145262 5.937746 4.959813 2.748981 19 H 4.852802 1.800621 4.686297 2.488244 1.079905 11 12 13 14 15 11 C 0.000000 12 H 2.695020 0.000000 13 H 4.494500 2.513680 0.000000 14 H 1.080652 2.514537 4.668665 0.000000 15 S 4.103297 3.606706 3.948122 4.736553 0.000000 16 O 3.410484 2.231826 3.138420 3.756498 1.498914 17 O 4.450418 4.670735 5.307300 5.191702 1.429787 18 H 1.082119 3.775043 5.468360 1.804455 4.686397 19 H 4.057973 5.606843 5.906124 5.138468 4.021485 16 17 18 19 16 O 0.000000 17 O 2.658343 0.000000 18 H 4.247568 4.737675 0.000000 19 H 4.767238 3.644517 3.777194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995775 1.1124723 0.9420030 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1665902031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000198 0.000030 0.000089 Rot= 1.000000 0.000020 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754922425392E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408310 -0.002483563 -0.000961576 2 6 -0.006397207 0.001869766 -0.007837528 3 6 0.000120006 0.000389497 0.000136995 4 6 -0.000029179 0.000798192 -0.000346545 5 6 -0.012115907 0.005475746 -0.006908712 6 6 -0.002050896 0.000092330 0.002278959 7 1 0.000087942 -0.000009525 0.000098362 8 1 0.000598693 0.000213381 0.000353120 9 1 -0.000147006 -0.000057328 -0.000227068 10 6 0.000277157 0.000078055 0.000378580 11 6 0.000398181 -0.000410046 0.000201175 12 1 -0.000438233 0.000117814 -0.000188004 13 1 0.000725458 0.000101754 0.000169607 14 1 -0.000064958 0.000000516 -0.000057882 15 16 0.003604438 -0.000315039 0.009623521 16 8 0.013459433 -0.005882176 0.003341561 17 8 0.001398047 0.000118245 -0.000192973 18 1 0.000197081 -0.000120157 0.000147303 19 1 -0.000031359 0.000022539 -0.000008895 ------------------------------------------------------------------- Cartesian Forces: Max 0.013459433 RMS 0.003465888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004247 at pt 70 Maximum DWI gradient std dev = 0.011258497 at pt 14 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165905 -1.293348 1.595308 2 6 0 -0.260034 0.109091 1.427565 3 6 0 0.823653 0.805390 0.699229 4 6 0 1.466340 0.003880 -0.375573 5 6 0 0.880734 -1.358142 -0.558774 6 6 0 0.430946 -2.051165 0.606406 7 1 0 1.933130 2.615126 0.447642 8 1 0 -0.661895 -1.770415 2.440703 9 1 0 -0.785561 0.698328 2.179941 10 6 0 1.165683 2.071562 0.976986 11 6 0 2.455909 0.446409 -1.160442 12 1 0 1.207012 -1.928857 -1.433630 13 1 0 0.427430 -3.134223 0.629191 14 1 0 2.904873 -0.142249 -1.947676 15 16 0 -1.562914 0.123367 -0.400354 16 8 0 -0.688314 -0.836794 -1.180916 17 8 0 -1.829391 1.513221 -0.616463 18 1 0 2.888089 1.434607 -1.070149 19 1 0 0.691759 2.656540 1.751139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415569 0.000000 3 C 2.487345 1.479758 0.000000 4 C 2.869041 2.498549 1.486830 0.000000 5 C 2.395771 2.720233 2.503338 1.493855 0.000000 6 C 1.381465 2.412149 2.884916 2.501906 1.428367 7 H 4.582494 3.471372 2.137610 2.777441 4.231698 8 H 1.090088 2.172668 3.445919 3.950813 3.398020 9 H 2.166228 1.090618 2.189415 3.476200 3.808696 10 C 3.671249 2.467180 1.340643 2.489000 3.768637 11 C 4.182681 3.766684 2.500301 1.338319 2.469734 12 H 3.385741 3.806822 3.488862 2.218604 1.094324 13 H 2.162001 3.410146 3.960107 3.454935 2.184309 14 H 4.827778 4.633796 3.497943 2.135939 2.739449 15 S 2.818046 2.244769 2.714763 3.031710 2.862059 16 O 2.861604 2.807543 2.918520 2.449050 1.766573 17 O 3.941567 2.934708 3.044784 3.632902 3.948776 18 H 4.886029 4.231577 2.790790 2.133257 3.477129 19 H 4.044934 2.738632 2.133229 3.487045 4.635632 6 7 8 9 10 6 C 0.000000 7 H 4.904695 0.000000 8 H 2.153548 5.471692 0.000000 9 H 3.393466 3.750500 2.485555 0.000000 10 C 4.204051 1.079186 4.499255 2.672120 0.000000 11 C 3.668801 2.750012 5.253880 4.661410 2.978994 12 H 2.186089 4.971338 4.304460 4.891865 4.670774 13 H 1.083303 5.946015 2.515587 4.308668 5.269361 14 H 4.035791 3.779544 5.884780 5.600276 4.059482 15 S 3.117311 4.376103 3.531267 2.755500 3.624606 16 O 2.433508 4.630326 3.740117 3.696135 4.068462 17 O 4.394244 4.062398 4.635902 3.094109 3.438211 18 H 4.582466 2.146919 5.933013 4.959929 2.750119 19 H 4.851899 1.800505 4.680365 2.490169 1.079868 11 12 13 14 15 11 C 0.000000 12 H 2.697454 0.000000 13 H 4.487587 2.513143 0.000000 14 H 1.080659 2.517725 4.661531 0.000000 15 S 4.102807 3.598857 3.953899 4.735596 0.000000 16 O 3.396052 2.201983 3.130424 3.739158 1.515292 17 O 4.449471 4.662124 5.314474 5.189023 1.431576 18 H 1.082344 3.777701 5.460476 1.804664 4.688219 19 H 4.058843 5.606612 5.904369 5.139292 4.016147 16 17 18 19 16 O 0.000000 17 O 2.672683 0.000000 18 H 4.238183 4.739897 0.000000 19 H 4.764969 3.642652 3.778445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010765 1.1172437 0.9443171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4241423526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484220540346E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443739 -0.003512343 -0.001214427 2 6 -0.009976018 0.002684399 -0.012251021 3 6 0.000357269 0.000574196 0.000216274 4 6 0.000053095 0.001201065 -0.000428242 5 6 -0.018845024 0.008379680 -0.010460670 6 6 -0.002945901 0.000104559 0.003177449 7 1 0.000137504 -0.000014094 0.000150635 8 1 0.000946663 0.000337561 0.000617891 9 1 -0.000238593 -0.000079835 -0.000360086 10 6 0.000429280 0.000142716 0.000595808 11 6 0.000660834 -0.000590911 0.000298989 12 1 -0.000614368 0.000180649 -0.000244689 13 1 0.001178494 0.000127288 0.000264827 14 1 -0.000103058 0.000003322 -0.000094386 15 16 0.005234458 -0.000409748 0.015449658 16 8 0.020855675 -0.009384037 0.004426225 17 8 0.002177204 0.000392587 -0.000341878 18 1 0.000303793 -0.000178538 0.000218199 19 1 -0.000055046 0.000041486 -0.000020558 ------------------------------------------------------------------- Cartesian Forces: Max 0.020855675 RMS 0.005373106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004326 at pt 26 Maximum DWI gradient std dev = 0.006972049 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91519 # 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 -0.165284 -1.297748 1.593686 2 6 0 -0.272581 0.112452 1.412138 3 6 0 0.824151 0.806078 0.699488 4 6 0 1.466436 0.005366 -0.376052 5 6 0 0.857191 -1.347648 -0.571825 6 6 0 0.427237 -2.050882 0.610492 7 1 0 1.935120 2.614834 0.450020 8 1 0 -0.648096 -1.765801 2.451068 9 1 0 -0.789251 0.697359 2.174490 10 6 0 1.166228 2.071761 0.977754 11 6 0 2.456760 0.445666 -1.160067 12 1 0 1.198410 -1.926345 -1.437340 13 1 0 0.445335 -3.133359 0.633213 14 1 0 2.903354 -0.142259 -1.949184 15 16 0 -1.560517 0.123178 -0.392950 16 8 0 -0.668770 -0.845692 -1.177106 17 8 0 -1.827317 1.513663 -0.616812 18 1 0 2.892703 1.432125 -1.066906 19 1 0 0.690907 2.657137 1.750733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425882 0.000000 3 C 2.490915 1.480475 0.000000 4 C 2.870624 2.496652 1.486761 0.000000 5 C 2.395283 2.710053 2.501173 1.496714 0.000000 6 C 1.372939 2.410891 2.885772 2.506263 1.441274 7 H 4.585627 3.472972 2.137308 2.776939 4.231710 8 H 1.089626 2.179042 3.442398 3.949796 3.402738 9 H 2.169590 1.090983 2.188725 3.474513 3.799351 10 C 3.675035 2.469362 1.340299 2.488555 3.766836 11 C 4.183032 3.765179 2.500651 1.337641 2.473989 12 H 3.382590 3.800005 3.488874 2.220287 1.095644 13 H 2.159822 3.414296 3.958163 3.451500 2.193286 14 H 4.827383 4.631407 3.498270 2.135713 2.745335 15 S 2.812904 2.217485 2.710428 3.029292 2.835602 16 O 2.852217 2.789120 2.911832 2.434151 1.716649 17 O 3.943690 2.915001 3.043618 3.630666 3.923736 18 H 4.886946 4.231574 2.791234 2.132407 3.480740 19 H 4.049549 2.741966 2.132906 3.486625 4.632519 6 7 8 9 10 6 C 0.000000 7 H 4.905952 0.000000 8 H 2.150659 5.465086 0.000000 9 H 3.388032 3.751361 2.482655 0.000000 10 C 4.204422 1.079179 4.493251 2.673023 0.000000 11 C 3.672409 2.751324 5.250811 4.660387 2.979922 12 H 2.191765 4.972643 4.307561 4.886710 4.671035 13 H 1.082867 5.940938 2.523966 4.309772 5.266086 14 H 4.040537 3.780902 5.883104 5.598659 4.060352 15 S 3.112009 4.374749 3.534005 2.741584 3.620904 16 O 2.418516 4.626341 3.743084 3.691708 4.064747 17 O 4.392638 4.062837 4.642987 3.087928 3.437357 18 H 4.585141 2.148681 5.927911 4.960173 2.751452 19 H 4.851300 1.800475 4.673947 2.492222 1.079857 11 12 13 14 15 11 C 0.000000 12 H 2.699400 0.000000 13 H 4.480078 2.512209 0.000000 14 H 1.080652 2.520274 4.653741 0.000000 15 S 4.102558 3.592071 3.959985 4.734815 0.000000 16 O 3.381839 2.172992 3.122804 3.721693 1.532586 17 O 4.448489 4.654239 5.321872 5.186188 1.433438 18 H 1.082510 3.779837 5.451940 1.804775 4.690280 19 H 4.059754 5.606218 5.902457 5.140129 4.010641 16 17 18 19 16 O 0.000000 17 O 2.687511 0.000000 18 H 4.229029 4.742132 0.000000 19 H 4.763483 3.640640 3.779901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024741 1.1217932 0.9464903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6707361913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107180463237E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297432 -0.004065899 -0.001210112 2 6 -0.013068018 0.003278502 -0.016022288 3 6 0.000573169 0.000742195 0.000191503 4 6 0.000099819 0.001496106 -0.000509378 5 6 -0.024140595 0.010621558 -0.013140347 6 6 -0.003469121 0.000081298 0.003602576 7 1 0.000194304 -0.000028933 0.000212827 8 1 0.001271312 0.000472273 0.000858572 9 1 -0.000358032 -0.000087699 -0.000516308 10 6 0.000544952 0.000173055 0.000851153 11 6 0.000909475 -0.000776355 0.000423340 12 1 -0.000707277 0.000232563 -0.000264743 13 1 0.001597850 0.000174506 0.000336433 14 1 -0.000144645 0.000003108 -0.000128134 15 16 0.006463054 -0.000462546 0.020967396 16 8 0.026654831 -0.012280384 0.004637203 17 8 0.002956059 0.000603970 -0.000536437 18 1 0.000409229 -0.000239656 0.000282428 19 1 -0.000083799 0.000062338 -0.000035685 ------------------------------------------------------------------- Cartesian Forces: Max 0.026654831 RMS 0.006928476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790557 at pt 25 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22027 # 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 -0.164972 -1.301642 1.592437 2 6 0 -0.285470 0.115655 1.396346 3 6 0 0.824714 0.806800 0.699614 4 6 0 1.466523 0.006809 -0.376543 5 6 0 0.833808 -1.337340 -0.584536 6 6 0 0.423890 -2.050649 0.614020 7 1 0 1.937457 2.614361 0.452734 8 1 0 -0.633399 -1.760489 2.461947 9 1 0 -0.793809 0.696556 2.168131 10 6 0 1.166760 2.071920 0.978644 11 6 0 2.457672 0.444870 -1.159622 12 1 0 1.190704 -1.923775 -1.440458 13 1 0 0.464316 -3.132055 0.637174 14 1 0 2.901625 -0.142291 -1.950768 15 16 0 -1.558174 0.122995 -0.385053 16 8 0 -0.649421 -0.854679 -1.174095 17 8 0 -1.825066 1.514111 -0.617250 18 1 0 2.897656 1.429369 -1.063550 19 1 0 0.689856 2.657865 1.750230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435863 0.000000 3 C 2.494422 1.481765 0.000000 4 C 2.872403 2.494888 1.486614 0.000000 5 C 2.395422 2.699606 2.499292 1.500108 0.000000 6 C 1.365675 2.410000 2.886694 2.510265 1.453747 7 H 4.588487 3.474959 2.136919 2.776475 4.232011 8 H 1.089042 2.185515 3.438442 3.948423 3.407757 9 H 2.172477 1.091561 2.188222 3.472783 3.789861 10 C 3.678474 2.471927 1.339918 2.488187 3.765294 11 C 4.183585 3.763799 2.500861 1.336969 2.478694 12 H 3.379846 3.792865 3.488539 2.221519 1.097216 13 H 2.158458 3.418500 3.955802 3.447391 2.202295 14 H 4.827256 4.628961 3.498408 2.135399 2.751471 15 S 2.807323 2.189340 2.705965 3.026940 2.809617 16 O 2.843970 2.771494 2.905921 2.419808 1.667487 17 O 3.945515 2.894927 3.042327 3.628286 3.898904 18 H 4.887983 4.231929 2.791671 2.131619 3.484767 19 H 4.053804 2.745784 2.132703 3.486328 4.629635 6 7 8 9 10 6 C 0.000000 7 H 4.907058 0.000000 8 H 2.148694 5.457614 0.000000 9 H 3.383073 3.752384 2.479744 0.000000 10 C 4.204805 1.079258 4.486438 2.674012 0.000000 11 C 3.675553 2.752637 5.247293 4.659336 2.980927 12 H 2.196584 4.973580 4.310775 4.881224 4.670997 13 H 1.082409 5.935104 2.532976 4.311029 5.262261 14 H 4.044643 3.782271 5.881072 5.596894 4.061273 15 S 3.106678 4.373583 3.536683 2.726164 3.617077 16 O 2.404100 4.623068 3.747206 3.687500 4.061747 17 O 4.391053 4.063495 4.650218 3.080622 3.436430 18 H 4.587405 2.150652 5.922219 4.960614 2.753076 19 H 4.850961 1.800527 4.666841 2.494522 1.079868 11 12 13 14 15 11 C 0.000000 12 H 2.700843 0.000000 13 H 4.471726 2.510803 0.000000 14 H 1.080631 2.522172 4.645062 0.000000 15 S 4.102508 3.586011 3.966202 4.734094 0.000000 16 O 3.367946 2.144756 3.115694 3.704139 1.550569 17 O 4.447391 4.646677 5.329325 5.183005 1.435393 18 H 1.082615 3.781445 5.442444 1.804796 4.692696 19 H 4.060759 5.605602 5.900249 5.141030 4.004827 16 17 18 19 16 O 0.000000 17 O 2.702477 0.000000 18 H 4.220291 4.744520 0.000000 19 H 4.762700 3.638402 3.781659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038913 1.1261876 0.9485798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9135224199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345296463115E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005044 -0.003951932 -0.001029969 2 6 -0.015325848 0.003494790 -0.018724500 3 6 0.000662245 0.000881129 0.000025562 4 6 0.000038613 0.001658256 -0.000607482 5 6 -0.026967822 0.011731964 -0.014402563 6 6 -0.003515678 0.000121545 0.003438293 7 1 0.000260151 -0.000057186 0.000289689 8 1 0.001530160 0.000607002 0.001032103 9 1 -0.000509262 -0.000076604 -0.000694310 10 6 0.000614995 0.000149444 0.001143330 11 6 0.001130591 -0.000974036 0.000568197 12 1 -0.000720474 0.000269872 -0.000253857 13 1 0.001923109 0.000244409 0.000376383 14 1 -0.000186921 -0.000001470 -0.000157231 15 16 0.007301702 -0.000612483 0.025558910 16 8 0.029650728 -0.013895460 0.003926524 17 8 0.003715516 0.000631524 -0.000777513 18 1 0.000510200 -0.000302766 0.000341398 19 1 -0.000117049 0.000082003 -0.000052963 ------------------------------------------------------------------- Cartesian Forces: Max 0.029650728 RMS 0.007879259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919505 at pt 25 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52535 # 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 -0.164972 -1.304881 1.591469 2 6 0 -0.298961 0.118653 1.379885 3 6 0 0.825238 0.807580 0.699531 4 6 0 1.466509 0.008230 -0.377095 5 6 0 0.810872 -1.327355 -0.596767 6 6 0 0.420946 -2.050352 0.616925 7 1 0 1.940355 2.613584 0.456089 8 1 0 -0.617566 -1.754240 2.473385 9 1 0 -0.799694 0.696000 2.160374 10 6 0 1.167293 2.072014 0.979731 11 6 0 2.458689 0.443957 -1.159078 12 1 0 1.183790 -1.921108 -1.443087 13 1 0 0.484627 -3.130126 0.641122 14 1 0 2.899605 -0.142389 -1.952489 15 16 0 -1.555792 0.122754 -0.376443 16 8 0 -0.630549 -0.863577 -1.172018 17 8 0 -1.822499 1.514473 -0.617821 18 1 0 2.903221 1.426161 -1.059874 19 1 0 0.688519 2.658731 1.749604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445396 0.000000 3 C 2.497711 1.483687 0.000000 4 C 2.874236 2.493202 1.486375 0.000000 5 C 2.396070 2.688832 2.497707 1.503962 0.000000 6 C 1.359692 2.409347 2.887568 2.513770 1.465542 7 H 4.590844 3.477443 2.136445 2.776075 4.232639 8 H 1.088366 2.192026 3.433826 3.946505 3.412989 9 H 2.174868 1.092349 2.187903 3.470944 3.780174 10 C 3.681382 2.475004 1.339517 2.487913 3.764052 11 C 4.184201 3.762551 2.500962 1.336329 2.483755 12 H 3.377488 3.785280 3.487852 2.222299 1.099031 13 H 2.157928 3.422622 3.952841 3.442403 2.211061 14 H 4.827282 4.626411 3.498378 2.135021 2.757704 15 S 2.800928 2.159706 2.701113 3.024471 2.784324 16 O 2.836965 2.754439 2.900824 2.406160 1.619784 17 O 3.946785 2.874076 3.040662 3.625505 3.874412 18 H 4.888969 4.232726 2.792160 2.130928 3.489160 19 H 4.057545 2.750237 2.132629 3.486154 4.627019 6 7 8 9 10 6 C 0.000000 7 H 4.907827 0.000000 8 H 2.147704 5.448882 0.000000 9 H 3.378556 3.753609 2.476857 0.000000 10 C 4.205064 1.079409 4.478498 2.675139 0.000000 11 C 3.678064 2.754037 5.243109 4.658256 2.982077 12 H 2.200519 4.974202 4.314102 4.875284 4.670690 13 H 1.081921 5.928202 2.542652 4.312406 5.257656 14 H 4.047957 3.783754 5.878512 5.594940 4.062315 15 S 3.101074 4.372687 3.539052 2.708457 3.613034 16 O 2.390479 4.620706 3.752654 3.683168 4.059551 17 O 4.389261 4.064529 4.657456 3.071547 3.435386 18 H 4.589061 2.152958 5.915640 4.961321 2.755097 19 H 4.850775 1.800642 4.658758 2.497163 1.079891 11 12 13 14 15 11 C 0.000000 12 H 2.701769 0.000000 13 H 4.462253 2.508881 0.000000 14 H 1.080606 2.523361 4.635246 0.000000 15 S 4.102652 3.580560 3.972402 4.733369 0.000000 16 O 3.354580 2.117469 3.109395 3.686629 1.569033 17 O 4.446069 4.639186 5.336671 5.179266 1.437455 18 H 1.082670 3.782526 5.431642 1.804750 4.695609 19 H 4.061916 5.604774 5.897556 5.142049 3.998523 16 17 18 19 16 O 0.000000 17 O 2.717167 0.000000 18 H 4.212245 4.747171 0.000000 19 H 4.762611 3.635827 3.783821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054516 1.1304768 0.9506297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1575915228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.831475985865E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339325 -0.003233571 -0.000828211 2 6 -0.016596517 0.003344415 -0.020210422 3 6 0.000552995 0.000978921 -0.000266704 4 6 -0.000131824 0.001689575 -0.000714213 5 6 -0.026761257 0.011527033 -0.014095846 6 6 -0.003133029 0.000289324 0.002838840 7 1 0.000332239 -0.000097845 0.000381656 8 1 0.001696024 0.000732295 0.001112632 9 1 -0.000677047 -0.000047043 -0.000875929 10 6 0.000641130 0.000060429 0.001460718 11 6 0.001318397 -0.001182598 0.000719854 12 1 -0.000655963 0.000282839 -0.000219614 13 1 0.002117548 0.000331013 0.000389326 14 1 -0.000223504 -0.000011103 -0.000178391 15 16 0.007711474 -0.000904220 0.028891017 16 8 0.029257514 -0.013918698 0.002325410 17 8 0.004445459 0.000427024 -0.001053493 18 1 0.000598684 -0.000363912 0.000393035 19 1 -0.000152999 0.000096121 -0.000069665 ------------------------------------------------------------------- Cartesian Forces: Max 0.029257514 RMS 0.008128722 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632716 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83039 # 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 -0.165272 -1.307336 1.590636 2 6 0 -0.313384 0.121451 1.362337 3 6 0 0.825587 0.808446 0.699148 4 6 0 1.466320 0.009654 -0.377750 5 6 0 0.788944 -1.317894 -0.608349 6 6 0 0.418446 -2.049847 0.619226 7 1 0 1.944089 2.612337 0.460501 8 1 0 -0.600285 -1.746701 2.485426 9 1 0 -0.807407 0.695796 2.150678 10 6 0 1.167839 2.071998 0.981119 11 6 0 2.459874 0.442846 -1.158393 12 1 0 1.177766 -1.918401 -1.445291 13 1 0 0.506605 -3.127346 0.645206 14 1 0 2.897230 -0.142614 -1.954397 15 16 0 -1.553310 0.122391 -0.366806 16 8 0 -0.612627 -0.872156 -1.171177 17 8 0 -1.819419 1.514638 -0.618591 18 1 0 2.909695 1.422295 -1.055662 19 1 0 0.686771 2.659726 1.748826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454473 0.000000 3 C 2.500618 1.486282 0.000000 4 C 2.875952 2.491535 1.486040 0.000000 5 C 2.397118 2.677769 2.496440 1.508111 0.000000 6 C 1.354875 2.408802 2.888251 2.516654 1.476471 7 H 4.592434 3.480518 2.135889 2.775768 4.233618 8 H 1.087624 2.198553 3.428218 3.943782 3.418373 9 H 2.176815 1.093349 2.187761 3.468943 3.770347 10 C 3.683557 2.478705 1.339107 2.487746 3.763156 11 C 4.184697 3.761427 2.501003 1.335743 2.488928 12 H 3.375501 3.777208 3.486882 2.222680 1.101028 13 H 2.158169 3.426564 3.949066 3.436315 2.219287 14 H 4.827293 4.623688 3.498217 2.134597 2.763693 15 S 2.793268 2.127758 2.695566 3.021753 2.760239 16 O 2.831452 2.737790 2.896722 2.393562 1.574757 17 O 3.947204 2.851874 3.038288 3.622024 3.850571 18 H 4.889703 4.234046 2.792789 2.130363 3.493753 19 H 4.060614 2.755453 2.132682 3.486101 4.624735 6 7 8 9 10 6 C 0.000000 7 H 4.908029 0.000000 8 H 2.147652 5.438325 0.000000 9 H 3.374406 3.755071 2.474015 0.000000 10 C 4.205017 1.079618 4.468966 2.676452 0.000000 11 C 3.679794 2.755639 5.237949 4.657151 2.983455 12 H 2.203651 4.974624 4.317578 4.868874 4.670209 13 H 1.081411 5.919835 2.552997 4.313872 5.251976 14 H 4.050364 3.785494 5.875179 5.592754 4.063564 15 S 3.094947 4.372193 3.540760 2.687543 3.608674 16 O 2.378153 4.619617 3.759750 3.678468 4.058384 17 O 4.387001 4.066126 4.664497 3.059986 3.434157 18 H 4.589917 2.155770 5.907774 4.962384 2.757653 19 H 4.850575 1.800799 4.649268 2.500214 1.079919 11 12 13 14 15 11 C 0.000000 12 H 2.702147 0.000000 13 H 4.451348 2.506429 0.000000 14 H 1.080586 2.523720 4.624030 0.000000 15 S 4.103042 3.575855 3.978468 4.732650 0.000000 16 O 3.342104 2.091716 3.104482 3.669436 1.587772 17 O 4.444376 4.631663 5.343742 5.174711 1.439639 18 H 1.082687 3.783072 5.419135 1.804666 4.699221 19 H 4.063296 5.603812 5.894119 5.143258 3.991483 16 17 18 19 16 O 0.000000 17 O 2.731022 0.000000 18 H 4.205306 4.750166 0.000000 19 H 4.763302 3.632751 3.786526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072898 1.1346849 0.9526703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4052974400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130795024569E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641896 -0.002092348 -0.000738469 2 6 -0.016826208 0.002939750 -0.020458847 3 6 0.000215088 0.001031490 -0.000651574 4 6 -0.000359451 0.001608758 -0.000808688 5 6 -0.023472912 0.010059904 -0.012381387 6 6 -0.002420680 0.000590483 0.002057821 7 1 0.000404426 -0.000147970 0.000485776 8 1 0.001750321 0.000838485 0.001086965 9 1 -0.000834135 -0.000002844 -0.001031401 10 6 0.000627752 -0.000100973 0.001788959 11 6 0.001472801 -0.001389073 0.000864344 12 1 -0.000518664 0.000261659 -0.000170117 13 1 0.002160458 0.000422674 0.000388148 14 1 -0.000245688 -0.000026219 -0.000186594 15 16 0.007578917 -0.001324692 0.030784417 16 8 0.025497579 -0.012356826 -0.000029707 17 8 0.005138224 0.000003617 -0.001347908 18 1 0.000663040 -0.000416146 0.000430772 19 1 -0.000188972 0.000100271 -0.000082510 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784417 RMS 0.007719072 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= -0.0008700171 Current lowest Hessian eigenvalue = 0.0001211979 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005028993 at pt 36 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13532 # 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 -0.165859 -1.308810 1.589731 2 6 0 -0.329096 0.124096 1.343234 3 6 0 0.825550 0.809441 0.698321 4 6 0 1.465895 0.011105 -0.378553 5 6 0 0.769002 -1.309305 -0.619027 6 6 0 0.416498 -2.048952 0.620988 7 1 0 1.949050 2.610376 0.466588 8 1 0 -0.581278 -1.737383 2.498016 9 1 0 -0.817519 0.696100 2.138447 10 6 0 1.168413 2.071786 0.982972 11 6 0 2.461323 0.441430 -1.157504 12 1 0 1.172976 -1.915834 -1.447087 13 1 0 0.530571 -3.123442 0.649723 14 1 0 2.894477 -0.143072 -1.956501 15 16 0 -1.550723 0.121814 -0.355722 16 8 0 -0.596457 -0.880060 -1.172099 17 8 0 -1.815525 1.514458 -0.619658 18 1 0 2.917408 1.417527 -1.050694 19 1 0 0.684427 2.660814 1.747881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463088 0.000000 3 C 2.502897 1.489569 0.000000 4 C 2.877314 2.489842 1.485612 0.000000 5 C 2.398453 2.666632 2.495534 1.512273 0.000000 6 C 1.351078 2.408254 2.888549 2.518760 1.486262 7 H 4.592854 3.484257 2.135256 2.775593 4.234970 8 H 1.086843 2.205044 3.421166 3.939895 3.423808 9 H 2.178398 1.094582 2.187803 3.466769 3.760633 10 C 3.684680 2.483107 1.338692 2.487701 3.762673 11 C 4.184821 3.760430 2.501055 1.335224 2.493789 12 H 3.373903 3.768744 3.485772 2.222759 1.103067 13 H 2.159055 3.430231 3.944229 3.428931 2.226582 14 H 4.827045 4.620720 3.497974 2.134136 2.768858 15 S 2.783760 2.092566 2.688961 3.018735 2.738350 16 O 2.827887 2.721528 2.893957 2.382684 1.534477 17 O 3.946345 2.827636 3.034698 3.617446 3.827979 18 H 4.889917 4.235994 2.793688 2.129950 3.498227 19 H 4.062747 2.761505 2.132856 3.486169 4.622905 6 7 8 9 10 6 C 0.000000 7 H 4.907330 0.000000 8 H 2.148456 5.425151 0.000000 9 H 3.370577 3.756790 2.471222 0.000000 10 C 4.204389 1.079873 4.457190 2.677976 0.000000 11 C 3.680536 2.757612 5.231393 4.656067 2.985183 12 H 2.206109 4.975040 4.321237 4.862132 4.669724 13 H 1.080910 5.909509 2.563894 4.315385 5.244835 14 H 4.051692 3.787700 5.870725 5.590324 4.065144 15 S 3.088066 4.372362 3.541222 2.662381 3.603914 16 O 2.368027 4.620394 3.768949 3.673263 4.058632 17 O 4.383951 4.068537 4.670945 3.045138 3.432626 18 H 4.589722 2.159341 5.898101 4.963945 2.760949 19 H 4.850110 1.800979 4.637763 2.503694 1.079945 11 12 13 14 15 11 C 0.000000 12 H 2.701923 0.000000 13 H 4.438715 2.503521 0.000000 14 H 1.080584 2.523044 4.611189 0.000000 15 S 4.103843 3.572342 3.984268 4.732067 0.000000 16 O 3.331152 2.068657 3.101934 3.653089 1.606501 17 O 4.442083 4.624142 5.350291 5.169011 1.441957 18 H 1.082675 3.783049 5.404517 1.804572 4.703834 19 H 4.065008 5.602875 5.889588 5.144759 3.983411 16 17 18 19 16 O 0.000000 17 O 2.743180 0.000000 18 H 4.200106 4.753509 0.000000 19 H 4.764949 3.628930 3.789986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095633 1.1387867 0.9547170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6550725088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173807261344E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834689 -0.000734193 -0.000829094 2 6 -0.015974334 0.002427984 -0.019441809 3 6 -0.000334876 0.001043999 -0.001092859 4 6 -0.000566776 0.001435699 -0.000870799 5 6 -0.017753416 0.007633704 -0.009698003 6 6 -0.001476348 0.000984002 0.001320851 7 1 0.000467235 -0.000203293 0.000595292 8 1 0.001676582 0.000912535 0.000951104 9 1 -0.000943094 0.000050029 -0.001120763 10 6 0.000578591 -0.000334928 0.002111457 11 6 0.001598473 -0.001566346 0.000989333 12 1 -0.000328218 0.000204681 -0.000113990 13 1 0.002041325 0.000503071 0.000387550 14 1 -0.000242767 -0.000047138 -0.000174927 15 16 0.006730684 -0.001849476 0.031055672 16 8 0.019118275 -0.009522392 -0.002781081 17 8 0.005775463 -0.000578739 -0.001644554 18 1 0.000688878 -0.000449579 0.000443996 19 1 -0.000220987 0.000090378 -0.000087375 ------------------------------------------------------------------- Cartesian Forces: Max 0.031055672 RMS 0.006826647 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 = 0.000008962 at pt 33 Maximum DWI gradient std dev = 0.005887169 at pt 36 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44002 # 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 -0.166703 -1.308965 1.588467 2 6 0 -0.346207 0.126670 1.322403 3 6 0 0.824807 0.810623 0.696824 4 6 0 1.465196 0.012581 -0.379559 5 6 0 0.752480 -1.302124 -0.628436 6 6 0 0.415357 -2.047419 0.622294 7 1 0 1.955728 2.607352 0.475220 8 1 0 -0.560695 -1.725770 2.510728 9 1 0 -0.830415 0.697139 2.123334 10 6 0 1.169019 2.071231 0.985528 11 6 0 2.463177 0.439580 -1.156322 12 1 0 1.169960 -1.913718 -1.448463 13 1 0 0.556438 -3.118133 0.655147 14 1 0 2.891483 -0.143949 -1.958676 15 16 0 -1.548187 0.120878 -0.342810 16 8 0 -0.583239 -0.886714 -1.175472 17 8 0 -1.810391 1.513723 -0.621177 18 1 0 2.926609 1.411644 -1.044838 19 1 0 0.681247 2.661879 1.746810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471074 0.000000 3 C 2.504151 1.493457 0.000000 4 C 2.877969 2.488147 1.485116 0.000000 5 C 2.399917 2.656001 2.495044 1.516032 0.000000 6 C 1.348183 2.407654 2.888184 2.519816 1.494470 7 H 4.591467 3.488611 2.134555 2.775627 4.236728 8 H 1.086058 2.211256 3.412206 3.934445 3.429031 9 H 2.179690 1.096076 2.188052 3.464524 3.751646 10 C 3.684212 2.488115 1.338270 2.487815 3.762700 11 C 4.184202 3.759605 2.501216 1.334787 2.497736 12 H 3.372734 3.760272 3.484741 2.222689 1.104890 13 H 2.160349 3.433474 3.938132 3.420209 2.232467 14 H 4.826177 4.617505 3.497719 2.133637 2.772407 15 S 2.771782 2.053710 2.680986 3.015553 2.720218 16 O 2.826863 2.706014 2.892929 2.374510 1.501985 17 O 3.943578 2.800939 3.029149 3.611271 3.807540 18 H 4.889232 4.238669 2.795029 2.129718 3.502109 19 H 4.063458 2.768224 2.133126 3.486373 4.621708 6 7 8 9 10 6 C 0.000000 7 H 4.905228 0.000000 8 H 2.149957 5.408476 0.000000 9 H 3.367145 3.758695 2.468463 0.000000 10 C 4.202764 1.080162 4.442450 2.679640 0.000000 11 C 3.679974 2.760194 5.223007 4.655130 2.987416 12 H 2.208016 4.975747 4.325006 4.855493 4.669490 13 H 1.080468 5.896742 2.574847 4.316855 5.235830 14 H 4.051642 3.790666 5.864747 5.587733 4.067216 15 S 3.080332 4.373687 3.539481 2.632325 3.598829 16 O 2.361439 4.623811 3.780555 3.667671 4.060760 17 O 4.379716 4.072071 4.675990 3.026467 3.430627 18 H 4.588119 2.164002 5.886145 4.966192 2.765242 19 H 4.848992 1.801170 4.623575 2.507408 1.079970 11 12 13 14 15 11 C 0.000000 12 H 2.701068 0.000000 13 H 4.424297 2.500440 0.000000 14 H 1.080613 2.521119 4.596768 0.000000 15 S 4.105413 3.570767 3.989556 4.732001 0.000000 16 O 3.322660 2.050114 3.103106 3.638516 1.624714 17 O 4.438868 4.616736 5.355836 5.161822 1.444388 18 H 1.082638 3.782428 5.387629 1.804496 4.709853 19 H 4.067193 5.602204 5.883523 5.146692 3.974112 16 17 18 19 16 O 0.000000 17 O 2.752316 0.000000 18 H 4.197445 4.757003 0.000000 19 H 4.767721 3.624070 3.794474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124363 1.1426583 0.9567673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8998519687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210047082502E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000875021 0.000611186 -0.001078139 2 6 -0.014019559 0.001963588 -0.017108958 3 6 -0.001000364 0.001029080 -0.001543506 4 6 -0.000683989 0.001186164 -0.000898032 5 6 -0.011228621 0.004894741 -0.006802760 6 6 -0.000421117 0.001403427 0.000766807 7 1 0.000505767 -0.000256360 0.000696386 8 1 0.001466012 0.000933409 0.000719730 9 1 -0.000957215 0.000103583 -0.001096108 10 6 0.000500790 -0.000620420 0.002401640 11 6 0.001699625 -0.001677106 0.001085542 12 1 -0.000134844 0.000127045 -0.000064082 13 1 0.001770219 0.000551617 0.000394247 14 1 -0.000203653 -0.000073607 -0.000136365 15 16 0.005007413 -0.002466619 0.029457015 16 8 0.011846558 -0.006105141 -0.005205837 17 8 0.006307618 -0.001215615 -0.001931030 18 1 0.000662524 -0.000452532 0.000422240 19 1 -0.000242142 0.000063558 -0.000078788 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457015 RMS 0.005734666 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 = 0.000006613 at pt 33 Maximum DWI gradient std dev = 0.006678341 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74433 # 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 -0.167705 -1.307391 1.586530 2 6 0 -0.364043 0.129329 1.300668 3 6 0 0.822993 0.812053 0.694367 4 6 0 1.464233 0.014026 -0.380837 5 6 0 0.740514 -1.296809 -0.636364 6 6 0 0.415409 -2.044958 0.623230 7 1 0 1.964483 2.602930 0.487301 8 1 0 -0.539726 -1.711767 2.522467 9 1 0 -0.845540 0.699170 2.106053 10 6 0 1.169651 2.070139 0.989068 11 6 0 2.465606 0.437188 -1.154744 12 1 0 1.168978 -1.912364 -1.449516 13 1 0 0.583184 -3.111278 0.661963 14 1 0 2.888768 -0.145530 -1.960500 15 16 0 -1.546171 0.119363 -0.328128 16 8 0 -0.574031 -0.891450 -1.181678 17 8 0 -1.803546 1.512178 -0.623365 18 1 0 2.937178 1.404663 -1.038220 19 1 0 0.677070 2.662634 1.745838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477982 0.000000 3 C 2.503893 1.497587 0.000000 4 C 2.877481 2.486634 1.484621 0.000000 5 C 2.401298 2.646887 2.494984 1.518996 0.000000 6 C 1.346096 2.407072 2.886815 2.519444 1.500666 7 H 4.587499 3.493179 2.133803 2.776029 4.238949 8 H 1.085310 2.216595 3.401268 3.927262 3.433572 9 H 2.180746 1.097818 2.188517 3.462528 3.744376 10 C 3.681466 2.493201 1.337834 2.488176 3.763313 11 C 4.182399 3.759087 2.501582 1.334446 2.500281 12 H 3.371986 3.752623 3.484019 2.222663 1.106213 13 H 2.161635 3.436091 3.930787 3.410455 2.236673 14 H 4.824248 4.614276 3.497529 2.133095 2.773765 15 S 2.757120 2.012586 2.671750 3.012707 2.707301 16 O 2.828618 2.692234 2.893638 2.369757 1.479767 17 O 3.938221 2.772426 3.020811 3.603006 3.789830 18 H 4.887212 4.242043 2.796930 2.129692 3.504963 19 H 4.062034 2.774837 2.133432 3.486760 4.621266 6 7 8 9 10 6 C 0.000000 7 H 4.901120 0.000000 8 H 2.151836 5.387911 0.000000 9 H 3.364372 3.760438 2.465673 0.000000 10 C 4.199612 1.080461 4.424488 2.681083 0.000000 11 C 3.677710 2.763670 5.212668 4.654581 2.990311 12 H 2.209462 4.977145 4.328575 4.849791 4.669799 13 H 1.080133 5.881383 2.584769 4.318121 5.224751 14 H 4.049814 3.794741 5.857018 5.585287 4.069951 15 S 3.071997 4.376953 3.534383 2.598519 3.593915 16 O 2.359505 4.630360 3.794046 3.662372 4.064920 17 O 4.373897 4.076930 4.678389 3.004743 3.427997 18 H 4.584715 2.170067 5.871924 4.969218 2.770723 19 H 4.846662 1.801364 4.606423 2.510635 1.079994 11 12 13 14 15 11 C 0.000000 12 H 2.699728 0.000000 13 H 4.408577 2.497778 0.000000 14 H 1.080680 2.518032 4.581342 0.000000 15 S 4.108364 3.571759 3.993929 4.733232 0.000000 16 O 3.317438 2.037666 3.108986 3.626835 1.641751 17 O 4.434368 4.609329 5.359561 5.153031 1.446838 18 H 1.082574 3.781318 5.368950 1.804450 4.717694 19 H 4.069993 5.602042 5.875513 5.149207 3.963882 16 17 18 19 16 O 0.000000 17 O 2.756963 0.000000 18 H 4.197773 4.760055 0.000000 19 H 4.771489 3.618028 3.800205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159929 1.1460534 0.9588151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1297292907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239236076442E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744787 0.001672003 -0.001345398 2 6 -0.011117673 0.001667716 -0.013571245 3 6 -0.001565955 0.001001499 -0.001919951 4 6 -0.000695942 0.000896472 -0.000920108 5 6 -0.006045530 0.002694472 -0.004551725 6 6 0.000540506 0.001778942 0.000411784 7 1 0.000500505 -0.000293442 0.000764719 8 1 0.001144018 0.000874240 0.000447931 9 1 -0.000839564 0.000147821 -0.000927107 10 6 0.000417914 -0.000892785 0.002613492 11 6 0.001770822 -0.001696124 0.001150439 12 1 -0.000010502 0.000059176 -0.000039942 13 1 0.001403560 0.000551666 0.000393283 14 1 -0.000124679 -0.000103546 -0.000070504 15 16 0.002456781 -0.003148592 0.025875086 16 8 0.005931404 -0.003035068 -0.006420009 17 8 0.006637838 -0.001776721 -0.002207063 18 1 0.000583086 -0.000418440 0.000366886 19 1 -0.000241801 0.000020709 -0.000050567 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875086 RMS 0.004663062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006757421 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04843 # 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 -0.168635 -1.303871 1.583774 2 6 0 -0.381138 0.132363 1.279963 3 6 0 0.819941 0.813801 0.690710 4 6 0 1.463017 0.015381 -0.382538 5 6 0 0.732535 -1.293126 -0.643268 6 6 0 0.416951 -2.041255 0.623840 7 1 0 1.975259 2.597046 0.503409 8 1 0 -0.520245 -1.696097 2.531931 9 1 0 -0.860919 0.702410 2.088789 10 6 0 1.170333 2.068347 0.993875 11 6 0 2.468811 0.434170 -1.152641 12 1 0 1.169243 -1.911734 -1.450733 13 1 0 0.609394 -3.102875 0.670235 14 1 0 2.887308 -0.148184 -1.961217 15 16 0 -1.545479 0.116960 -0.312341 16 8 0 -0.568688 -0.893940 -1.190245 17 8 0 -1.794552 1.509568 -0.626550 18 1 0 2.948659 1.396842 -1.031114 19 1 0 0.672017 2.662591 1.745537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483316 0.000000 3 C 2.501876 1.501389 0.000000 4 C 2.875604 2.485659 1.484211 0.000000 5 C 2.402487 2.640285 2.495251 1.521110 0.000000 6 C 1.344663 2.406669 2.884132 2.517301 1.504944 7 H 4.580461 3.497185 2.133027 2.777101 4.241777 8 H 1.084653 2.220369 3.389068 3.918752 3.437112 9 H 2.181619 1.099701 2.189138 3.461234 3.739705 10 C 3.675959 2.497387 1.337374 2.488945 3.764493 11 C 4.179100 3.759104 2.502166 1.334191 2.501533 12 H 3.371594 3.746827 3.483724 2.222862 1.106973 13 H 2.162475 3.437977 3.922384 3.400077 2.239564 14 H 4.820930 4.611583 3.497448 2.132507 2.773253 15 S 2.740386 1.972653 2.662126 3.011029 2.699482 16 O 2.832538 2.681492 2.895283 2.367928 1.466872 17 O 3.929959 2.743944 3.009126 3.592199 3.773796 18 H 4.883545 4.245884 2.799295 2.129840 3.506788 19 H 4.057793 2.779919 2.133675 3.487421 4.621445 6 7 8 9 10 6 C 0.000000 7 H 4.894555 0.000000 8 H 2.153667 5.364095 0.000000 9 H 3.362547 3.761247 2.462777 0.000000 10 C 4.194442 1.080734 4.403943 2.681530 0.000000 11 C 3.673383 2.768416 5.200823 4.654667 2.994012 12 H 2.210560 4.979702 4.331568 4.845980 4.670884 13 H 1.079918 5.863661 2.592493 4.319063 5.211615 14 H 4.045851 3.800330 5.847721 5.583482 4.073522 15 S 3.063570 4.383135 3.525360 2.564527 3.590229 16 O 2.361932 4.639732 3.807939 3.658660 4.070592 17 O 4.366070 4.083000 4.677195 2.982656 3.424697 18 H 4.579185 2.177787 5.856181 4.972818 2.777399 19 H 4.842462 1.801560 4.586727 2.511976 1.080019 11 12 13 14 15 11 C 0.000000 12 H 2.698333 0.000000 13 H 4.392152 2.496148 0.000000 14 H 1.080774 2.514449 4.565483 0.000000 15 S 4.113545 3.575088 3.997033 4.736951 0.000000 16 O 3.315372 2.030803 3.119079 3.618627 1.657334 17 O 4.428264 4.600942 5.360526 5.142888 1.449180 18 H 1.082479 3.780090 5.349225 1.804428 4.727792 19 H 4.073545 5.602484 5.865219 5.152475 3.953781 16 17 18 19 16 O 0.000000 17 O 2.756328 0.000000 18 H 4.200564 4.761768 0.000000 19 H 4.775675 3.611124 3.807231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201732 1.1486968 0.9609007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3417543326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262038192154E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454458 0.002224227 -0.001412655 2 6 -0.007736999 0.001535299 -0.009328919 3 6 -0.001782215 0.000967588 -0.002098799 4 6 -0.000656511 0.000652821 -0.000976170 5 6 -0.003164072 0.001473354 -0.003237288 6 6 0.001172572 0.002046477 0.000158412 7 1 0.000437800 -0.000296852 0.000771125 8 1 0.000787591 0.000724054 0.000214632 9 1 -0.000604942 0.000173344 -0.000646160 10 6 0.000377518 -0.001056072 0.002689904 11 6 0.001800706 -0.001631240 0.001186366 12 1 0.000011656 0.000024753 -0.000052555 13 1 0.001028898 0.000509453 0.000352025 14 1 -0.000019415 -0.000132199 0.000010030 15 16 -0.000483977 -0.003774452 0.020684008 16 8 0.002382223 -0.000873687 -0.006124108 17 8 0.006639761 -0.002179478 -0.002489016 18 1 0.000472928 -0.000355850 0.000298052 19 1 -0.000209066 -0.000031542 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.020684008 RMS 0.003644000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007039372 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35257 # 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 -0.169062 -1.298529 1.580446 2 6 0 -0.395866 0.136114 1.262584 3 6 0 0.815882 0.815969 0.685790 4 6 0 1.461469 0.016763 -0.384967 5 6 0 0.726637 -1.290121 -0.650079 6 6 0 0.419994 -2.035945 0.624000 7 1 0 1.987501 2.590133 0.523587 8 1 0 -0.503482 -1.680246 2.538473 9 1 0 -0.873827 0.707010 2.074348 10 6 0 1.171239 2.065814 1.000266 11 6 0 2.473120 0.430394 -1.149806 12 1 0 1.169023 -1.911260 -1.453023 13 1 0 0.634257 -3.092839 0.679182 14 1 0 2.888392 -0.152385 -1.959868 15 16 0 -1.547099 0.113287 -0.296387 16 8 0 -0.566288 -0.894212 -1.200086 17 8 0 -1.782975 1.505572 -0.631334 18 1 0 2.960820 1.388368 -1.023511 19 1 0 0.666719 2.661064 1.747017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486835 0.000000 3 C 2.498324 1.504402 0.000000 4 C 2.872537 2.485631 1.483925 0.000000 5 C 2.403662 2.636748 2.495621 1.522566 0.000000 6 C 1.343711 2.406504 2.879923 2.513224 1.507833 7 H 4.570493 3.499823 2.132290 2.779282 4.245426 8 H 1.084141 2.222305 3.377017 3.909907 3.439804 9 H 2.182388 1.101512 2.189767 3.460965 3.737983 10 C 3.667672 2.499674 1.336895 2.490324 3.766114 11 C 4.174276 3.759962 2.502903 1.333982 2.502020 12 H 3.371624 3.743681 3.483821 2.223408 1.107357 13 H 2.162672 3.439136 3.913030 3.389147 2.241709 14 H 4.816170 4.610182 3.497501 2.131908 2.771854 15 S 2.722996 1.938104 2.653697 3.011419 2.695279 16 O 2.837713 2.674950 2.896833 2.367719 1.459763 17 O 3.919141 2.717795 2.994065 3.578221 3.756914 18 H 4.878131 4.249907 2.801805 2.130045 3.507895 19 H 4.050266 2.781930 2.133736 3.488454 4.621853 6 7 8 9 10 6 C 0.000000 7 H 4.885464 0.000000 8 H 2.155119 5.338623 0.000000 9 H 3.361739 3.760081 2.459992 0.000000 10 C 4.186929 1.080933 4.382207 2.679981 0.000000 11 C 3.666680 2.774985 5.188292 4.655507 2.998717 12 H 2.211474 4.983918 4.333900 4.844680 4.672875 13 H 1.079805 5.843941 2.597467 4.319683 5.196455 14 H 4.039450 3.807960 5.837314 5.582808 4.078163 15 S 3.055448 4.393236 3.513165 2.534992 3.589295 16 O 2.367192 4.651188 3.820814 3.657924 4.077046 17 O 4.355603 4.089817 4.672709 2.963944 3.421019 18 H 4.571215 2.187487 5.839992 4.976494 2.785176 19 H 4.835694 1.801743 4.565386 2.509732 1.080046 11 12 13 14 15 11 C 0.000000 12 H 2.697398 0.000000 13 H 4.374904 2.495677 0.000000 14 H 1.080871 2.511327 4.548843 0.000000 15 S 4.122020 3.579653 3.998661 4.744611 0.000000 16 O 3.315888 2.027232 3.131600 3.614193 1.671441 17 O 4.420313 4.589576 5.357783 5.131812 1.451304 18 H 1.082365 3.779228 5.328533 1.804419 4.740872 19 H 4.078058 5.603456 5.852241 5.156775 3.945588 16 17 18 19 16 O 0.000000 17 O 2.750049 0.000000 18 H 4.204978 4.761421 0.000000 19 H 4.779719 3.604541 3.815558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248162 1.1502887 0.9630809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5375210620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279183348923E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034439 0.002207604 -0.001147749 2 6 -0.004549442 0.001418633 -0.005246720 3 6 -0.001558673 0.000923927 -0.001962335 4 6 -0.000613788 0.000555448 -0.001057012 5 6 -0.001938614 0.001050495 -0.002501189 6 6 0.001359072 0.002134279 -0.000092281 7 1 0.000323756 -0.000256126 0.000694104 8 1 0.000489312 0.000509189 0.000069314 9 1 -0.000332131 0.000172415 -0.000348158 10 6 0.000427529 -0.001045157 0.002584918 11 6 0.001784268 -0.001497067 0.001192160 12 1 -0.000032622 0.000026538 -0.000086340 13 1 0.000701451 0.000441965 0.000254046 14 1 0.000082909 -0.000152140 0.000084268 15 16 -0.003029788 -0.004098774 0.014809498 16 8 0.000505207 0.000393840 -0.004778784 17 8 0.006189297 -0.002418483 -0.002779894 18 1 0.000365768 -0.000285115 0.000238760 19 1 -0.000139071 -0.000081470 0.000073393 ------------------------------------------------------------------- Cartesian Forces: Max 0.014809498 RMS 0.002716579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021123 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65641 # 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 -0.168233 -1.292007 1.577329 2 6 0 -0.406765 0.140585 1.250562 3 6 0 0.811536 0.818647 0.680072 4 6 0 1.459435 0.018620 -0.388452 5 6 0 0.721160 -1.286614 -0.657359 6 6 0 0.424124 -2.028884 0.623327 7 1 0 1.999855 2.583382 0.546371 8 1 0 -0.489318 -1.666436 2.542382 9 1 0 -0.881934 0.712728 2.065020 10 6 0 1.172800 2.062746 1.008398 11 6 0 2.478927 0.425800 -1.145993 12 1 0 1.166566 -1.909870 -1.457292 13 1 0 0.656759 -3.081365 0.686779 14 1 0 2.893188 -0.158512 -1.955569 15 16 0 -1.551746 0.108150 -0.281516 16 8 0 -0.566554 -0.892453 -1.209697 17 8 0 -1.768900 1.499826 -0.638602 18 1 0 2.973889 1.379288 -1.015034 19 1 0 0.662815 2.657346 1.751993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 C 2.493967 1.506480 0.000000 4 C 2.869031 2.486753 1.483765 0.000000 5 C 2.405177 2.636148 2.495799 1.523482 0.000000 6 C 1.343128 2.406325 2.874325 2.507557 1.509753 7 H 4.558740 3.500708 2.131729 2.782795 4.249811 8 H 1.083799 2.222823 3.366906 3.902158 3.442073 9 H 2.183157 1.102939 2.190237 3.461693 3.738800 10 C 3.657378 2.499673 1.336447 2.492347 3.767882 11 C 4.168309 3.761920 2.503805 1.333802 2.502173 12 H 3.372293 3.743288 3.484132 2.224245 1.107577 13 H 2.162289 3.439462 3.903088 3.377916 2.243209 14 H 4.810247 4.610686 3.497816 2.131404 2.770500 15 S 2.707370 1.912928 2.648501 3.014409 2.693089 16 O 2.843557 2.673121 2.897969 2.368360 1.455557 17 O 3.907277 2.696644 2.976836 3.560715 3.736977 18 H 4.871251 4.253954 2.804189 2.130163 3.508526 19 H 4.039621 2.780201 2.133529 3.489839 4.622034 6 7 8 9 10 6 C 0.000000 7 H 4.874613 0.000000 8 H 2.156042 5.314225 0.000000 9 H 3.361652 3.756374 2.458138 0.000000 10 C 4.177347 1.080995 4.361483 2.675991 0.000000 11 C 3.657620 2.783660 5.176103 4.657072 3.004490 12 H 2.212320 4.989824 4.335735 4.845725 4.675611 13 H 1.079750 5.823485 2.599766 4.319985 5.179924 14 H 4.030543 3.817817 5.826383 5.583524 4.083971 15 S 3.047904 4.407497 3.500330 2.514039 3.592696 16 O 2.373373 4.663867 3.831855 3.660580 4.083931 17 O 4.342076 4.096555 4.667034 2.952255 3.418052 18 H 4.560830 2.199220 5.824555 4.979800 2.793799 19 H 4.826139 1.801852 4.543921 2.503153 1.080077 11 12 13 14 15 11 C 0.000000 12 H 2.697138 0.000000 13 H 4.356553 2.495865 0.000000 14 H 1.080947 2.509334 4.530639 0.000000 15 S 4.134555 3.583863 3.998512 4.757205 0.000000 16 O 3.319157 2.024881 3.143955 3.614527 1.683250 17 O 4.410783 4.573099 5.350493 5.120502 1.453076 18 H 1.082256 3.778964 5.306853 1.804424 4.757647 19 H 4.083673 5.604706 5.836739 5.162328 3.941806 16 17 18 19 16 O 0.000000 17 O 2.737661 0.000000 18 H 4.211109 4.759230 0.000000 19 H 4.783725 3.601115 3.825040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296195 1.1504406 0.9652740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7079436678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291722142539E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-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 0.000433764 0.001770650 -0.000666561 2 6 -0.002226320 0.001174168 -0.002300482 3 6 -0.001063159 0.000865835 -0.001507355 4 6 -0.000558180 0.000629006 -0.001084878 5 6 -0.001457294 0.001041345 -0.001958433 6 6 0.001176062 0.001973361 -0.000343486 7 1 0.000200807 -0.000181349 0.000538931 8 1 0.000309616 0.000296319 0.000016592 9 1 -0.000124110 0.000140197 -0.000136180 10 6 0.000558676 -0.000882162 0.002301580 11 6 0.001703533 -0.001296701 0.001174298 12 1 -0.000082709 0.000052185 -0.000113131 13 1 0.000441453 0.000348976 0.000124367 14 1 0.000146033 -0.000154220 0.000132329 15 16 -0.004315338 -0.003853983 0.009585699 16 8 -0.000626476 0.000913019 -0.003092091 17 8 0.005240275 -0.002498146 -0.003020275 18 1 0.000288007 -0.000226074 0.000200474 19 1 -0.000044640 -0.000112426 0.000148602 ------------------------------------------------------------------- Cartesian Forces: Max 0.009585699 RMS 0.001993062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718486 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95975 # 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 -0.165324 -1.285468 1.575269 2 6 0 -0.413467 0.145135 1.244081 3 6 0 0.807809 0.821825 0.674702 4 6 0 1.456861 0.021567 -0.392892 5 6 0 0.715275 -1.281727 -0.664964 6 6 0 0.428528 -2.020751 0.621400 7 1 0 2.010710 2.578144 0.568408 8 1 0 -0.475903 -1.656318 2.544914 9 1 0 -0.885181 0.718446 2.060880 10 6 0 1.175551 2.059621 1.017880 11 6 0 2.486279 0.420664 -1.141027 12 1 0 1.161259 -1.906342 -1.463756 13 1 0 0.675346 -3.069608 0.690518 14 1 0 2.901510 -0.166256 -1.948281 15 16 0 -1.558886 0.102096 -0.268822 16 8 0 -0.569903 -0.889473 -1.217402 17 8 0 -1.753762 1.492301 -0.649002 18 1 0 2.988395 1.369613 -1.005119 19 1 0 0.662629 2.651469 1.761700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.489718 1.507852 0.000000 4 C 2.865917 2.488589 1.483724 0.000000 5 C 2.407096 2.637128 2.495636 1.523991 0.000000 6 C 1.342820 2.405773 2.868263 2.501463 1.510997 7 H 4.547131 3.500386 2.131414 2.786922 4.254170 8 H 1.083605 2.222903 3.359584 3.896354 3.444204 9 H 2.183961 1.103794 2.190523 3.462918 3.740639 10 C 3.646676 2.498279 1.336092 2.494610 3.769406 11 C 4.161748 3.764728 2.505007 1.333673 2.502244 12 H 3.373571 3.744423 3.484369 2.225076 1.107752 13 H 2.161635 3.438970 3.893719 3.367477 2.243979 14 H 4.803489 4.612723 3.498561 2.131085 2.769621 15 S 2.695927 1.898081 2.647545 3.019373 2.691413 16 O 2.849475 2.674656 2.899430 2.370145 1.452836 17 O 3.896988 2.682352 2.960300 3.540728 3.713708 18 H 4.863517 4.258040 2.806568 2.130175 3.508900 19 H 4.027373 2.776260 2.133129 3.491340 4.621850 6 7 8 9 10 6 C 0.000000 7 H 4.863738 0.000000 8 H 2.156550 5.293439 0.000000 9 H 3.361716 3.751285 2.457906 0.000000 10 C 4.167094 1.080918 4.343654 2.670807 0.000000 11 C 3.647053 2.793395 5.164739 4.659144 3.010825 12 H 2.213111 4.996187 4.337308 4.847731 4.678417 13 H 1.079721 5.804758 2.600297 4.320010 5.163948 14 H 4.019708 3.828705 5.815153 5.585257 4.090425 15 S 3.041182 4.424227 3.490269 2.502255 3.600646 16 O 2.378623 4.676864 3.840822 3.664961 4.091485 17 O 4.326412 4.102730 4.663456 2.949025 3.417780 18 H 4.548961 2.211878 5.810365 4.982866 2.802685 19 H 4.815052 1.801845 4.524015 2.494354 1.080111 11 12 13 14 15 11 C 0.000000 12 H 2.697181 0.000000 13 H 4.337744 2.496035 0.000000 14 H 1.080995 2.508214 4.510933 0.000000 15 S 4.150372 3.586207 3.996477 4.773650 0.000000 16 O 3.326039 2.022779 3.153378 3.620488 1.691479 17 O 4.400959 4.551038 5.339091 5.109843 1.454367 18 H 1.082172 3.778975 5.285078 1.804438 4.777708 19 H 4.089990 5.605876 5.820508 5.168764 3.944293 16 17 18 19 16 O 0.000000 17 O 2.719825 0.000000 18 H 4.220191 4.757091 0.000000 19 H 4.788784 3.604733 3.835053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342130 1.1490411 0.9672204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8382927791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301019824161E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796489 0.001226551 -0.000273021 2 6 -0.000963604 0.000836036 -0.000818165 3 6 -0.000603604 0.000788913 -0.000940561 4 6 -0.000477755 0.000750787 -0.000990164 5 6 -0.001217833 0.001098804 -0.001507565 6 6 0.000864843 0.001597995 -0.000530406 7 1 0.000124356 -0.000105954 0.000363002 8 1 0.000239243 0.000154259 0.000011728 9 1 -0.000025162 0.000090434 -0.000036382 10 6 0.000684273 -0.000667207 0.001928367 11 6 0.001518427 -0.001053093 0.001155770 12 1 -0.000103724 0.000080644 -0.000119685 13 1 0.000263275 0.000241090 0.000015544 14 1 0.000152938 -0.000134857 0.000147883 15 16 -0.004170698 -0.003037385 0.005988617 16 8 -0.001327717 0.000830276 -0.001666053 17 8 0.003967457 -0.002393493 -0.003104058 18 1 0.000238801 -0.000187834 0.000182566 19 1 0.000039994 -0.000115967 0.000192584 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988617 RMS 0.001484123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811577 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26331 # 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 -0.160086 -1.279743 1.574193 2 6 0 -0.417063 0.149138 1.241194 3 6 0 0.805046 0.825441 0.670609 4 6 0 1.453775 0.025785 -0.397700 5 6 0 0.708813 -1.275413 -0.672634 6 6 0 0.432725 -2.012686 0.618084 7 1 0 2.019980 2.574520 0.587444 8 1 0 -0.460931 -1.649432 2.547217 9 1 0 -0.885608 0.722914 2.060036 10 6 0 1.179772 2.056806 1.028097 11 6 0 2.494660 0.415435 -1.134745 12 1 0 1.153942 -1.900201 -1.472000 13 1 0 0.689846 -3.058892 0.689588 14 1 0 2.911674 -0.174596 -1.938847 15 16 0 -1.566975 0.096230 -0.258267 16 8 0 -0.576376 -0.886752 -1.222403 17 8 0 -1.739623 1.483448 -0.662527 18 1 0 3.004603 1.359285 -0.993032 19 1 0 0.667216 2.644430 1.775550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.485909 1.508809 0.000000 4 C 2.863095 2.490226 1.483774 0.000000 5 C 2.408991 2.638121 2.495426 1.524360 0.000000 6 C 1.342675 2.404972 2.862927 2.495942 1.511870 7 H 4.536706 3.499864 2.131257 2.790545 4.257809 8 H 1.083492 2.223167 3.354006 3.891656 3.446105 9 H 2.184734 1.104199 2.190737 3.463981 3.742055 10 C 3.636757 2.496897 1.335843 2.496602 3.770673 11 C 4.154473 3.767510 2.506433 1.333606 2.502351 12 H 3.375045 3.745567 3.484484 2.225633 1.107919 13 H 2.161084 3.438164 3.886088 3.358722 2.244283 14 H 4.795676 4.614971 3.499603 2.130905 2.769059 15 S 2.688968 1.890365 2.649725 3.024786 2.689296 16 O 2.854590 2.677267 2.902314 2.373683 1.450867 17 O 3.890126 2.674641 2.947129 3.520328 3.688666 18 H 4.854932 4.261927 2.809046 2.130190 3.509264 19 H 4.015483 2.772667 2.132747 3.492705 4.621742 6 7 8 9 10 6 C 0.000000 7 H 4.854150 0.000000 8 H 2.156880 5.276116 0.000000 9 H 3.361657 3.746920 2.458805 0.000000 10 C 4.157759 1.080811 4.328491 2.666451 0.000000 11 C 3.635898 2.802303 5.153255 4.661264 3.016772 12 H 2.213879 5.001445 4.338757 4.849307 4.680711 13 H 1.079708 5.789216 2.600318 4.319982 5.150241 14 H 4.007700 3.838607 5.802963 5.587123 4.096510 15 S 3.035510 4.441102 3.484453 2.496301 3.611538 16 O 2.381891 4.690096 3.847732 3.668930 4.100407 17 O 4.310687 4.109438 4.663952 2.952982 3.421961 18 H 4.536567 2.223551 5.796177 4.985973 2.810961 19 H 4.804523 1.801792 4.506155 2.486849 1.080140 11 12 13 14 15 11 C 0.000000 12 H 2.696931 0.000000 13 H 4.319316 2.496080 0.000000 14 H 1.081026 2.507046 4.490474 0.000000 15 S 4.167371 3.586401 3.993302 4.791240 0.000000 16 O 3.336860 2.020737 3.158674 3.631384 1.696200 17 O 4.392357 4.525157 5.325729 5.100261 1.455200 18 H 1.082117 3.778704 5.263991 1.804437 4.799428 19 H 4.096070 5.606884 5.805834 5.175060 3.952384 16 17 18 19 16 O 0.000000 17 O 2.698972 0.000000 18 H 4.233285 4.757345 0.000000 19 H 4.796194 3.617316 3.844479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384375 1.1464905 0.9686875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9257745778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308124809040E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955576 0.000794753 -0.000117629 2 6 -0.000386645 0.000547768 -0.000257124 3 6 -0.000313705 0.000694049 -0.000491221 4 6 -0.000392422 0.000773237 -0.000804647 5 6 -0.001018783 0.001031523 -0.001165613 6 6 0.000631295 0.001166302 -0.000610036 7 1 0.000093123 -0.000059201 0.000232120 8 1 0.000213057 0.000084644 0.000007442 9 1 0.000005393 0.000047594 0.000000705 10 6 0.000737830 -0.000483717 0.001560750 11 6 0.001230577 -0.000808963 0.001133659 12 1 -0.000098083 0.000094459 -0.000111676 13 1 0.000160654 0.000153353 -0.000043460 14 1 0.000126093 -0.000102823 0.000139897 15 16 -0.003305876 -0.001987845 0.003862006 16 8 -0.001607631 0.000434913 -0.000731839 17 8 0.002685378 -0.002112747 -0.002966047 18 1 0.000194181 -0.000164328 0.000174696 19 1 0.000089987 -0.000102970 0.000188019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862006 RMS 0.001112373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951293 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56736 # 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 -0.152918 -1.274947 1.573331 2 6 0 -0.418764 0.152551 1.240028 3 6 0 0.803113 0.829399 0.667932 4 6 0 1.450199 0.030859 -0.402337 5 6 0 0.701989 -1.268295 -0.680372 6 6 0 0.436937 -2.005376 0.613566 7 1 0 2.028823 2.571625 0.603826 8 1 0 -0.443760 -1.644521 2.549342 9 1 0 -0.884786 0.725721 2.060957 10 6 0 1.185442 2.054311 1.038685 11 6 0 2.503365 0.410423 -1.127032 12 1 0 1.145793 -1.891935 -1.481583 13 1 0 0.701736 -3.049652 0.685077 14 1 0 2.922217 -0.182487 -1.928081 15 16 0 -1.574853 0.091441 -0.249198 16 8 0 -0.585357 -0.885527 -1.224882 17 8 0 -1.727915 1.473898 -0.678678 18 1 0 3.021933 1.348423 -0.978196 19 1 0 0.675859 2.637192 1.791867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 2.482341 1.509437 0.000000 4 C 2.859786 2.491023 1.483867 0.000000 5 C 2.410412 2.638717 2.495690 1.524770 0.000000 6 C 1.342611 2.404439 2.858844 2.490986 1.512553 7 H 4.527256 3.499622 2.131156 2.793324 4.260826 8 H 1.083407 2.223600 3.348832 3.886694 3.447512 9 H 2.185425 1.104367 2.190952 3.464506 3.742839 10 C 3.627811 2.496138 1.335680 2.498198 3.772081 11 C 4.145874 3.769391 2.507647 1.333570 2.502509 12 H 3.376363 3.746322 3.484753 2.225887 1.108074 13 H 2.160789 3.437673 3.880414 3.351450 2.244479 14 H 4.786420 4.616419 3.500543 2.130787 2.768604 15 S 2.685243 1.886285 2.653381 3.029531 2.686783 16 O 2.858085 2.679765 2.907157 2.379040 1.449228 17 O 3.886941 2.672315 2.938510 3.501304 3.663886 18 H 4.844795 4.264860 2.811101 2.130243 3.509708 19 H 4.004930 2.770590 2.132496 3.493867 4.622281 6 7 8 9 10 6 C 0.000000 7 H 4.845940 0.000000 8 H 2.157098 5.260664 0.000000 9 H 3.361664 3.744290 2.459893 0.000000 10 C 4.149945 1.080745 4.314828 2.663838 0.000000 11 C 3.624346 2.809245 5.140434 4.662859 3.021526 12 H 2.214722 5.005202 4.340075 4.850255 4.682540 13 H 1.079697 5.776376 2.600392 4.320133 5.139012 14 H 3.994936 3.846276 5.789186 5.588430 4.101385 15 S 3.031221 4.457067 3.482063 2.493055 3.623635 16 O 2.383073 4.704254 3.852388 3.671855 4.111217 17 O 4.296723 4.118605 4.668373 2.962472 3.431307 18 H 4.523702 2.232775 5.780335 4.988654 2.817586 19 H 4.795719 1.801736 4.490032 2.482286 1.080143 11 12 13 14 15 11 C 0.000000 12 H 2.696212 0.000000 13 H 4.301363 2.496380 0.000000 14 H 1.081046 2.505445 4.469873 0.000000 15 S 4.183802 3.585313 3.990263 4.808048 0.000000 16 O 3.351008 2.018820 3.160379 3.645796 1.698684 17 O 4.385856 4.497965 5.312772 5.091989 1.455702 18 H 1.082086 3.777992 5.243363 1.804414 4.820984 19 H 4.101007 5.607969 5.793605 5.180226 3.963900 16 17 18 19 16 O 0.000000 17 O 2.677809 0.000000 18 H 4.250168 4.760937 0.000000 19 H 4.806349 3.637991 3.852044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423211 1.1432670 0.9695635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9752022363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313605429528E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922193 0.000507065 -0.000113479 2 6 -0.000131373 0.000361408 -0.000075340 3 6 -0.000147283 0.000582806 -0.000217719 4 6 -0.000302976 0.000680650 -0.000609272 5 6 -0.000806363 0.000846026 -0.000901578 6 6 0.000507975 0.000803697 -0.000584016 7 1 0.000078437 -0.000039747 0.000154793 8 1 0.000183986 0.000052477 -0.000004794 9 1 0.000012772 0.000020484 0.000012964 10 6 0.000713747 -0.000363934 0.001228567 11 6 0.000907495 -0.000590823 0.001063493 12 1 -0.000081329 0.000090877 -0.000095877 13 1 0.000107741 0.000098422 -0.000060477 14 1 0.000094153 -0.000069920 0.000120244 15 16 -0.002374354 -0.001052704 0.002573487 16 8 -0.001550949 0.000038076 -0.000201524 17 8 0.001618401 -0.001733832 -0.002605900 18 1 0.000142389 -0.000144752 0.000162740 19 1 0.000105339 -0.000086277 0.000153687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605900 RMS 0.000826917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012710123 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87174 # 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 -0.144528 -1.270855 1.572055 2 6 0 -0.419355 0.155616 1.239509 3 6 0 0.801839 0.833521 0.666343 4 6 0 1.446261 0.036245 -0.406621 5 6 0 0.695143 -1.261027 -0.688188 6 6 0 0.441642 -1.998897 0.608259 7 1 0 2.038299 2.568576 0.618855 8 1 0 -0.425266 -1.640708 2.550836 9 1 0 -0.883329 0.727157 2.062815 10 6 0 1.192438 2.051871 1.049531 11 6 0 2.511928 0.405777 -1.118039 12 1 0 1.137516 -1.882405 -1.492123 13 1 0 0.712813 -3.041586 0.678634 14 1 0 2.932669 -0.189331 -1.916476 15 16 0 -1.582129 0.088078 -0.241152 16 8 0 -0.596012 -0.886244 -1.225288 17 8 0 -1.719238 1.464169 -0.696663 18 1 0 3.039392 1.337396 -0.960711 19 1 0 0.687369 2.630032 1.809328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.478774 1.509764 0.000000 4 C 2.855569 2.490887 1.483974 0.000000 5 C 2.411191 2.639129 2.496651 1.525245 0.000000 6 C 1.342589 2.404521 2.855820 2.486171 1.513106 7 H 4.518246 3.499664 2.131081 2.795498 4.263600 8 H 1.083336 2.224049 3.343487 3.880893 3.448296 9 H 2.186029 1.104429 2.191173 3.464457 3.743323 10 C 3.619532 2.495947 1.335582 2.499510 3.773892 11 C 4.135754 3.770018 2.508264 1.333536 2.502743 12 H 3.377398 3.746891 3.485384 2.225950 1.108204 13 H 2.160723 3.437803 3.876149 3.344962 2.244750 14 H 4.775843 4.616849 3.501088 2.130717 2.768348 15 S 2.683490 1.883869 2.657543 3.033350 2.684379 16 O 2.859526 2.681772 2.913733 2.385808 1.447764 17 O 3.886791 2.674092 2.934507 3.484749 3.640879 18 H 4.832724 4.266205 2.812088 2.130277 3.510211 19 H 3.995656 2.769886 2.132363 3.494865 4.623634 6 7 8 9 10 6 C 0.000000 7 H 4.838516 0.000000 8 H 2.157182 5.245929 0.000000 9 H 3.361942 3.743228 2.460644 0.000000 10 C 4.143325 1.080716 4.301862 2.662785 0.000000 11 C 3.612292 2.814040 5.125998 4.663570 3.024737 12 H 2.215720 5.007880 4.341223 4.850898 4.684180 13 H 1.079670 5.764929 2.600543 4.320538 5.129416 14 H 3.981712 3.851473 5.774002 5.588966 4.104702 15 S 3.028633 4.472134 3.481699 2.490985 3.636010 16 O 2.382565 4.719771 3.854540 3.673858 4.123818 17 O 4.285446 4.131511 4.675561 2.976012 3.445642 18 H 4.510081 2.238977 5.762284 4.990175 2.821841 19 H 4.788522 1.801670 4.475155 2.480380 1.080119 11 12 13 14 15 11 C 0.000000 12 H 2.695315 0.000000 13 H 4.283593 2.497251 0.000000 14 H 1.081054 2.503826 4.449463 0.000000 15 S 4.198949 3.583880 3.988428 4.823595 0.000000 16 O 3.367509 2.017092 3.159658 3.662652 1.700074 17 O 4.381840 4.471393 5.301711 5.085493 1.455993 18 H 1.082074 3.777122 5.222635 1.804376 4.841180 19 H 4.104364 5.609304 5.783284 5.183801 3.977012 16 17 18 19 16 O 0.000000 17 O 2.658105 0.000000 18 H 4.269747 4.767636 0.000000 19 H 4.818730 3.664831 3.856946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459859 1.1396312 0.9698213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9924021407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000050 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317754715267E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757372 0.000325873 -0.000136258 2 6 -0.000027064 0.000244623 -0.000033090 3 6 -0.000048305 0.000461026 -0.000077994 4 6 -0.000197504 0.000534885 -0.000449311 5 6 -0.000589428 0.000622223 -0.000667403 6 6 0.000433387 0.000539520 -0.000479844 7 1 0.000065929 -0.000033591 0.000108340 8 1 0.000143212 0.000035974 -0.000016095 9 1 0.000013069 0.000006688 0.000013173 10 6 0.000627700 -0.000303298 0.000928552 11 6 0.000611997 -0.000407991 0.000911270 12 1 -0.000063291 0.000076225 -0.000074542 13 1 0.000079351 0.000066576 -0.000053901 14 1 0.000067101 -0.000042945 0.000095760 15 16 -0.001618175 -0.000397171 0.001678578 16 8 -0.001284218 -0.000199378 0.000070638 17 8 0.000841241 -0.001334184 -0.002068418 18 1 0.000089518 -0.000123369 0.000138268 19 1 0.000098109 -0.000071684 0.000112278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068418 RMS 0.000597136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017041748 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17636 # 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 -0.135613 -1.267126 1.570172 2 6 0 -0.419387 0.158583 1.238994 3 6 0 0.801112 0.837609 0.665402 4 6 0 1.442214 0.041629 -0.410660 5 6 0 0.688564 -1.253945 -0.695959 6 6 0 0.447182 -1.992970 0.602675 7 1 0 2.049130 2.564670 0.633737 8 1 0 -0.406614 -1.637357 2.551480 9 1 0 -0.881577 0.727817 2.064923 10 6 0 1.200757 2.049060 1.060748 11 6 0 2.520232 0.401527 -1.108200 12 1 0 1.129364 -1.872336 -1.503188 13 1 0 0.724418 -3.034104 0.671674 14 1 0 2.943087 -0.195065 -1.904404 15 16 0 -1.588898 0.086022 -0.233985 16 8 0 -0.607577 -0.888704 -1.224018 17 8 0 -1.713686 1.454543 -0.715602 18 1 0 3.056320 1.326544 -0.941344 19 1 0 0.701048 2.622622 1.827486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490923 0.000000 3 C 2.475070 1.509869 0.000000 4 C 2.850626 2.490099 1.484084 0.000000 5 C 2.411388 2.639476 2.498113 1.525744 0.000000 6 C 1.342591 2.405208 2.853310 2.481235 1.513563 7 H 4.509176 3.499881 2.131031 2.797293 4.266269 8 H 1.083272 2.224451 3.337866 3.874459 3.448519 9 H 2.186558 1.104448 2.191382 3.464010 3.743687 10 C 3.611439 2.496106 1.335526 2.500625 3.776004 11 C 4.124511 3.769576 2.508227 1.333496 2.503106 12 H 3.378163 3.747376 3.486307 2.225928 1.108301 13 H 2.160825 3.438516 3.872477 3.338684 2.245144 14 H 4.764492 4.616520 3.501196 2.130708 2.768473 15 S 2.682914 1.882203 2.661941 3.036581 2.682492 16 O 2.858925 2.683031 2.921382 2.393473 1.446454 17 O 3.888773 2.678650 2.934620 3.471170 3.620373 18 H 4.819053 4.265976 2.811877 2.130252 3.510756 19 H 3.987022 2.770051 2.132304 3.495733 4.625549 6 7 8 9 10 6 C 0.000000 7 H 4.831075 0.000000 8 H 2.157144 5.231199 0.000000 9 H 3.362507 3.743176 2.460970 0.000000 10 C 4.137114 1.080707 4.289009 2.662737 0.000000 11 C 3.599756 2.816996 5.110453 4.663419 3.026502 12 H 2.216886 5.009934 4.342209 4.851401 4.685746 13 H 1.079620 5.753483 2.600732 4.321159 5.120238 14 H 3.968305 3.854537 5.758090 5.588857 4.106573 15 S 3.027843 4.486857 3.482334 2.489414 3.648566 16 O 2.380909 4.736575 3.854252 3.674963 4.137716 17 O 4.276979 4.148721 4.684241 2.991965 3.464513 18 H 4.495639 2.242380 5.742512 4.990305 2.823741 19 H 4.782081 1.801588 4.460774 2.480194 1.080079 11 12 13 14 15 11 C 0.000000 12 H 2.694621 0.000000 13 H 4.265731 2.498742 0.000000 14 H 1.081050 2.502759 4.429312 0.000000 15 S 4.212926 3.582596 3.988338 4.838203 0.000000 16 O 3.385454 2.015548 3.157626 3.681206 1.700956 17 O 4.380529 4.446499 5.293094 5.081338 1.456151 18 H 1.082076 3.776462 5.201427 1.804329 4.859764 19 H 4.106208 5.610837 5.773646 5.185856 3.990971 16 17 18 19 16 O 0.000000 17 O 2.640601 0.000000 18 H 4.290848 4.777060 0.000000 19 H 4.832555 3.696301 3.859215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496252 1.1356070 0.9694856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9829168395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320723716275E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000526988 0.000212657 -0.000127205 2 6 0.000001675 0.000164214 -0.000038175 3 6 0.000012225 0.000345055 -0.000015024 4 6 -0.000079822 0.000383557 -0.000324717 5 6 -0.000384259 0.000409071 -0.000441587 6 6 0.000347652 0.000352000 -0.000332975 7 1 0.000051131 -0.000031870 0.000075639 8 1 0.000097101 0.000026759 -0.000020961 9 1 0.000009752 0.000001927 0.000007075 10 6 0.000495242 -0.000276328 0.000652463 11 6 0.000357687 -0.000261668 0.000682479 12 1 -0.000046058 0.000056249 -0.000049239 13 1 0.000058198 0.000047117 -0.000037622 14 1 0.000043308 -0.000023732 0.000068937 15 16 -0.001039930 -0.000031891 0.000977340 16 8 -0.000902092 -0.000261279 0.000171914 17 8 0.000329737 -0.000951853 -0.001421605 18 1 0.000042192 -0.000099818 0.000101122 19 1 0.000079272 -0.000060168 0.000072140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421605 RMS 0.000399234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024198633 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48113 # 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 -0.126752 -1.263248 1.567826 2 6 0 -0.419324 0.161782 1.237971 3 6 0 0.800927 0.841547 0.664753 4 6 0 1.438346 0.046942 -0.414660 5 6 0 0.682488 -1.247132 -0.703437 6 6 0 0.453634 -1.987120 0.597378 7 1 0 2.062324 2.559062 0.649855 8 1 0 -0.388711 -1.633679 2.551443 9 1 0 -0.879953 0.728548 2.066476 10 6 0 1.210818 2.045296 1.072840 11 6 0 2.528257 0.397627 -1.098201 12 1 0 1.121505 -1.862309 -1.514176 13 1 0 0.737244 -3.026532 0.665375 14 1 0 2.953436 -0.199995 -1.892374 15 16 0 -1.595432 0.084843 -0.227818 16 8 0 -0.619309 -0.892417 -1.221523 17 8 0 -1.711448 1.445077 -0.734649 18 1 0 3.072412 1.316075 -0.921401 19 1 0 0.717047 2.614255 1.846756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491681 0.000000 3 C 2.471090 1.509858 0.000000 4 C 2.845414 2.489039 1.484194 0.000000 5 C 2.411175 2.639715 2.499711 1.526219 0.000000 6 C 1.342612 2.406283 2.850703 2.476144 1.513961 7 H 4.499420 3.500202 2.131010 2.798801 4.268778 8 H 1.083211 2.224821 3.331903 3.867867 3.448352 9 H 2.187055 1.104455 2.191563 3.463398 3.743922 10 C 3.602855 2.496449 1.335499 2.501567 3.778145 11 C 4.112818 3.768495 2.507737 1.333459 2.503584 12 H 3.378721 3.747721 3.487311 2.225885 1.108366 13 H 2.161037 3.439603 3.868603 3.332307 2.245643 14 H 4.753004 4.615783 3.501001 2.130755 2.768984 15 S 2.683040 1.880874 2.666799 3.039762 2.681286 16 O 2.856675 2.683364 2.929460 2.401534 1.445306 17 O 3.892001 2.684709 2.938469 3.460979 3.602762 18 H 4.804561 4.264681 2.810820 2.130178 3.511307 19 H 3.978044 2.770665 2.132290 3.496480 4.627634 6 7 8 9 10 6 C 0.000000 7 H 4.822698 0.000000 8 H 2.157042 5.215620 0.000000 9 H 3.363265 3.743607 2.461022 0.000000 10 C 4.130348 1.080710 4.275467 2.663167 0.000000 11 C 3.586930 2.818616 5.094586 4.662679 3.027189 12 H 2.218173 5.011655 4.343072 4.851746 4.687217 13 H 1.079554 5.740640 2.600974 4.321925 5.110161 14 H 3.954958 3.856087 5.742204 5.588341 4.107376 15 S 3.028639 4.502360 3.483358 2.487981 3.661983 16 O 2.378652 4.754568 3.852002 3.675105 4.152544 17 O 4.271048 4.171231 4.693269 3.008505 3.488110 18 H 4.480602 2.243689 5.721981 4.989367 2.823879 19 H 4.775248 1.801497 4.445698 2.480842 1.080033 11 12 13 14 15 11 C 0.000000 12 H 2.694308 0.000000 13 H 4.247681 2.500703 0.000000 14 H 1.081036 2.502457 4.409410 0.000000 15 S 4.226134 3.581601 3.989967 4.852224 0.000000 16 O 3.403908 2.014143 3.155166 3.700540 1.701559 17 O 4.382284 4.424035 5.286914 5.080131 1.456219 18 H 1.082086 3.776181 5.179682 1.804276 4.877064 19 H 4.106909 5.612404 5.763207 5.186766 4.006163 16 17 18 19 16 O 0.000000 17 O 2.625584 0.000000 18 H 4.312344 4.789241 0.000000 19 H 4.847363 3.732052 3.859497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534600 1.1310040 0.9685992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9494585837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000854 -0.000050 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322590028316E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278717 0.000136843 -0.000079830 2 6 -0.000000800 0.000104115 -0.000046874 3 6 0.000053737 0.000254858 0.000019405 4 6 0.000032005 0.000242076 -0.000215030 5 6 -0.000200867 0.000217394 -0.000224517 6 6 0.000219196 0.000207220 -0.000174647 7 1 0.000031703 -0.000031210 0.000048268 8 1 0.000052024 0.000021109 -0.000019651 9 1 0.000004454 0.000002465 -0.000000491 10 6 0.000324346 -0.000258305 0.000387656 11 6 0.000131046 -0.000142973 0.000404911 12 1 -0.000028677 0.000033833 -0.000022424 13 1 0.000034647 0.000033167 -0.000019596 14 1 0.000019772 -0.000010620 0.000040567 15 16 -0.000565699 0.000105016 0.000408660 16 8 -0.000469315 -0.000193699 0.000147355 17 8 0.000026846 -0.000596390 -0.000742735 18 1 0.000002248 -0.000074307 0.000055777 19 1 0.000054617 -0.000050593 0.000033194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742735 RMS 0.000221210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039968295 at pt 73 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78581 # 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 -0.119106 -1.258043 1.565622 2 6 0 -0.419678 0.166145 1.235723 3 6 0 0.801829 0.845209 0.664419 4 6 0 1.435137 0.052154 -0.418695 5 6 0 0.677511 -1.240844 -0.709737 6 6 0 0.460265 -1.980659 0.593592 7 1 0 2.081211 2.549493 0.670369 8 1 0 -0.373417 -1.627854 2.551399 9 1 0 -0.879365 0.731310 2.065862 10 6 0 1.224729 2.039240 1.087567 11 6 0 2.535158 0.394551 -1.090041 12 1 0 1.114906 -1.853564 -1.523261 13 1 0 0.750422 -3.018176 0.661756 14 1 0 2.962210 -0.203960 -1.882518 15 16 0 -1.601788 0.083634 -0.223442 16 8 0 -0.629542 -0.896550 -1.218813 17 8 0 -1.714435 1.435555 -0.752636 18 1 0 3.086245 1.307125 -0.904533 19 1 0 0.737655 2.603454 1.869108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466568 1.509833 0.000000 4 C 2.840740 2.488058 1.484302 0.000000 5 C 2.410841 2.639745 2.501075 1.526612 0.000000 6 C 1.342642 2.407363 2.847317 2.471321 1.514328 7 H 4.487783 3.500631 2.131064 2.800031 4.271032 8 H 1.083139 2.225214 3.325348 3.861962 3.448077 9 H 2.187637 1.104471 2.191673 3.462830 3.743955 10 C 3.592562 2.496900 1.335518 2.502320 3.780039 11 C 4.102283 3.767280 2.507120 1.333411 2.503996 12 H 3.379147 3.747821 3.488171 2.225843 1.108405 13 H 2.161278 3.440708 3.863728 3.326129 2.246157 14 H 4.742917 4.614928 3.500698 2.130803 2.769547 15 S 2.683131 1.879721 2.673138 3.043358 2.680658 16 O 2.853822 2.682929 2.937535 2.408968 1.444329 17 O 3.895493 2.690979 2.947565 3.456172 3.589757 18 H 4.791245 4.263100 2.809543 2.130058 3.511707 19 H 3.967027 2.771475 2.132327 3.497093 4.629545 6 7 8 9 10 6 C 0.000000 7 H 4.812030 0.000000 8 H 2.156967 5.197470 0.000000 9 H 3.364069 3.744088 2.461175 0.000000 10 C 4.121650 1.080728 4.259631 2.663635 0.000000 11 C 3.575111 2.819376 5.080356 4.661769 3.027243 12 H 2.219409 5.013249 4.343835 4.851855 4.688540 13 H 1.079481 5.724509 2.601300 4.322773 5.097425 14 H 3.943033 3.856798 5.728307 5.587676 4.107577 15 S 3.030002 4.521486 3.483938 2.486421 3.678632 16 O 2.376507 4.774138 3.849013 3.674429 4.168521 17 O 4.267572 4.203894 4.701005 3.022786 3.519867 18 H 4.466505 2.243633 5.703230 4.988073 2.823065 19 H 4.766338 1.801396 4.427638 2.481610 1.079993 11 12 13 14 15 11 C 0.000000 12 H 2.694220 0.000000 13 H 4.230931 2.502692 0.000000 14 H 1.081022 2.502557 4.391486 0.000000 15 S 4.238158 3.580879 3.992204 4.864701 0.000000 16 O 3.420358 2.012875 3.153116 3.717643 1.701994 17 O 4.388231 4.406511 5.283157 5.082878 1.456168 18 H 1.082082 3.776104 5.159220 1.804222 4.892695 19 H 4.106925 5.613867 5.749834 5.186995 4.025078 16 17 18 19 16 O 0.000000 17 O 2.614006 0.000000 18 H 4.331516 4.804799 0.000000 19 H 4.863591 3.774954 3.858682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576245 1.1251749 0.9672295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827735152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430035141E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049264 0.000065027 -0.000012785 2 6 -0.000001020 0.000053637 -0.000031257 3 6 0.000095630 0.000227713 0.000067150 4 6 0.000091744 0.000109447 -0.000090537 5 6 -0.000048978 0.000050765 -0.000033289 6 6 0.000051666 0.000073296 -0.000034723 7 1 -0.000000028 -0.000034413 0.000021619 8 1 0.000012078 0.000014243 -0.000013262 9 1 -0.000000421 0.000004403 -0.000004251 10 6 0.000103464 -0.000251964 0.000108244 11 6 -0.000051746 -0.000031951 0.000110677 12 1 -0.000009859 0.000010477 0.000000104 13 1 0.000006601 0.000019044 -0.000004804 14 1 -0.000001665 -0.000000288 0.000010922 15 16 -0.000145664 0.000099070 0.000005081 16 8 -0.000065711 -0.000058594 0.000045457 17 8 -0.000087838 -0.000265677 -0.000146926 18 1 -0.000023594 -0.000040449 0.000010168 19 1 0.000026075 -0.000043786 -0.000007585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265677 RMS 0.000080639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103925197 at pt 149 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30108 NET REACTION COORDINATE UP TO THIS POINT = 6.08689 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001282 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 -0.170053 -1.276860 1.604852 2 6 0 -0.209498 0.097015 1.488616 3 6 0 0.824222 0.802104 0.699080 4 6 0 1.468729 -0.003204 -0.372117 5 6 0 0.975880 -1.398971 -0.506377 6 6 0 0.446575 -2.054386 0.590515 7 1 0 1.924030 2.616874 0.436230 8 1 0 -0.710584 -1.784815 2.404311 9 1 0 -0.767526 0.702202 2.203967 10 6 0 1.163250 2.070751 0.973708 11 6 0 2.452363 0.450051 -1.161928 12 1 0 1.260487 -1.942693 -1.408647 13 1 0 0.364437 -3.136075 0.613320 14 1 0 2.911083 -0.141650 -1.941160 15 16 0 -1.575678 0.125958 -0.427590 16 8 0 -0.765860 -0.806080 -1.205574 17 8 0 -1.838105 1.513616 -0.615133 18 1 0 2.866851 1.445917 -1.086545 19 1 0 0.694629 2.654887 1.752050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379347 0.000000 3 C 2.476105 1.479559 0.000000 4 C 2.866393 2.507751 1.487069 0.000000 5 C 2.405277 2.760994 2.514132 1.486301 0.000000 6 C 1.419033 2.421888 2.883390 2.485721 1.383078 7 H 4.572967 3.465422 2.138238 2.779485 4.232554 8 H 1.090563 2.151945 3.457686 3.953744 3.386021 9 H 2.152348 1.090585 2.192790 3.483482 3.847124 10 C 3.658216 2.458699 1.341576 2.491155 3.776868 11 C 4.185016 3.772999 2.497626 1.340439 2.455327 12 H 3.401611 3.836065 3.488087 2.208931 1.091204 13 H 2.173821 3.398296 3.965856 3.464885 2.155252 14 H 4.832836 4.643097 3.495215 2.135755 2.717438 15 S 2.841565 2.353535 2.736070 3.047650 2.973561 16 O 2.911204 2.895475 2.956742 2.516475 1.968262 17 O 3.936685 3.014114 3.053095 3.646224 4.051358 18 H 4.886709 4.232602 2.788420 2.136611 3.464932 19 H 4.028396 2.725720 2.135028 3.489522 4.649017 6 7 8 9 10 6 C 0.000000 7 H 4.901770 0.000000 8 H 2.168303 5.494489 0.000000 9 H 3.417023 3.746377 2.495723 0.000000 10 C 4.204429 1.079778 4.519211 2.667276 0.000000 11 C 3.656015 2.743787 5.264686 4.664817 2.974798 12 H 2.161384 4.963216 4.295195 4.915210 4.668277 13 H 1.085043 5.963230 2.487815 4.306260 5.280059 14 H 4.017678 3.773024 5.890635 5.605919 4.055379 15 S 3.143237 4.381644 3.524074 2.812518 3.639723 16 O 2.500840 4.652703 3.740621 3.728256 4.092297 17 O 4.404996 4.059089 4.611723 3.122797 3.441359 18 H 4.574100 2.139835 5.951617 4.958758 2.745418 19 H 4.856742 1.801181 4.702236 2.480948 1.080109 11 12 13 14 15 11 C 0.000000 12 H 2.684522 0.000000 13 H 4.513450 2.513050 0.000000 14 H 1.080619 2.500358 4.688001 0.000000 15 S 4.107237 3.644945 3.935530 4.742734 0.000000 16 O 3.454957 2.332212 3.164621 3.808210 1.459369 17 O 4.454017 4.709247 5.289605 5.201253 1.424653 18 H 1.081311 3.763885 5.490562 1.803522 4.681087 19 H 4.054898 5.607846 5.911089 5.135473 4.037401 16 17 18 19 16 O 0.000000 17 O 2.622846 0.000000 18 H 4.275775 4.728998 0.000000 19 H 4.781094 3.649767 3.773298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931300 1.0958846 0.9333651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2223020212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= -0.010001 -0.000689 -0.005709 Rot= 1.000000 0.000135 -0.000190 0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917652676202E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121496 -0.000056245 0.000397136 2 6 0.002213451 0.000035838 0.002512996 3 6 0.000185494 -0.000201287 0.000165898 4 6 0.000423809 -0.000422155 0.000265040 5 6 0.004095018 -0.001289355 0.001783056 6 6 0.000355617 -0.000391967 0.000032971 7 1 -0.000055368 0.000014767 -0.000063528 8 1 -0.000107709 -0.000003752 -0.000158821 9 1 0.000141289 0.000001288 0.000143687 10 6 -0.000130117 -0.000053359 -0.000194988 11 6 -0.000224570 0.000201261 -0.000058224 12 1 0.000368937 -0.000109799 0.000152324 13 1 -0.000175692 0.000068976 -0.000055025 14 1 0.000031684 0.000006417 0.000038241 15 16 -0.002277324 0.001002839 -0.002719952 16 8 -0.004019264 0.000940403 -0.002282092 17 8 -0.000603699 0.000218082 0.000127115 18 1 -0.000115225 0.000046767 -0.000090574 19 1 0.000015165 -0.000008719 0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095018 RMS 0.001112548 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 = 0.000006888 at pt 23 Maximum DWI gradient std dev = 0.039999882 at pt 21 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 -0.171057 -1.274570 1.607486 2 6 0 -0.196228 0.094782 1.503669 3 6 0 0.825728 0.800778 0.700077 4 6 0 1.471027 -0.005481 -0.370139 5 6 0 0.999448 -1.408021 -0.493783 6 6 0 0.449796 -2.055832 0.588371 7 1 0 1.920200 2.618133 0.431508 8 1 0 -0.720978 -1.787657 2.397043 9 1 0 -0.758536 0.702597 2.213519 10 6 0 1.162586 2.070689 0.972411 11 6 0 2.451301 0.451507 -1.162563 12 1 0 1.282253 -1.948557 -1.398095 13 1 0 0.351578 -3.136582 0.609942 14 1 0 2.913242 -0.140955 -1.939310 15 16 0 -1.580317 0.127488 -0.434184 16 8 0 -0.784580 -0.800759 -1.214847 17 8 0 -1.840905 1.514903 -0.614588 18 1 0 2.859124 1.450285 -1.092741 19 1 0 0.695471 2.654586 1.751935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.474680 1.479387 0.000000 4 C 2.866709 2.510168 1.487221 0.000000 5 C 2.408987 2.770897 2.516799 1.484855 0.000000 6 C 1.426332 2.424924 2.883406 2.483061 1.375803 7 H 4.572681 3.463538 2.138405 2.779882 4.232478 8 H 1.090446 2.148734 3.460057 3.954533 3.385389 9 H 2.149790 1.090650 2.193180 3.485343 3.856773 10 C 3.656868 2.456180 1.341757 2.491597 3.778593 11 C 4.186797 3.774315 2.496779 1.340788 2.452140 12 H 3.405860 3.844655 3.488493 2.206326 1.090843 13 H 2.176081 3.397139 3.966831 3.466629 2.150782 14 H 4.835053 4.645264 3.494415 2.135564 2.712492 15 S 2.849596 2.381606 2.743888 3.054911 3.002753 16 O 2.926853 2.922068 2.970682 2.536487 2.017786 17 O 3.937914 3.034587 3.057654 3.652426 4.077461 18 H 4.888563 4.232482 2.787607 2.137340 3.462233 19 H 4.026165 2.722014 2.135410 3.490077 4.651927 6 7 8 9 10 6 C 0.000000 7 H 4.902310 0.000000 8 H 2.171157 5.500013 0.000000 9 H 3.422003 3.744391 2.497290 0.000000 10 C 4.205203 1.079931 4.523740 2.665095 0.000000 11 C 3.654934 2.741787 5.267638 4.665193 2.973323 12 H 2.156511 4.960754 4.294403 4.923128 4.667757 13 H 1.085418 5.967341 2.482681 4.306171 5.282498 14 H 4.015531 3.770872 5.892634 5.607096 4.053922 15 S 3.151803 4.382506 3.524498 2.831326 3.643907 16 O 2.520018 4.659951 3.744831 3.743588 4.101313 17 O 4.409600 4.056765 4.607717 3.135212 3.442153 18 H 4.574260 2.137471 5.956508 4.957606 2.743719 19 H 4.858217 1.801337 4.707018 2.477389 1.080180 11 12 13 14 15 11 C 0.000000 12 H 2.680010 0.000000 13 H 4.519402 2.511926 0.000000 14 H 1.080619 2.494085 4.694101 0.000000 15 S 4.109679 3.665159 3.934027 4.746529 0.000000 16 O 3.470134 2.371248 3.174394 3.825451 1.450611 17 O 4.455795 4.729012 5.286092 5.205638 1.423156 18 H 1.081088 3.759240 5.497842 1.803234 4.678902 19 H 4.053491 5.608558 5.912701 5.134086 4.042840 16 17 18 19 16 O 0.000000 17 O 2.615038 0.000000 18 H 4.284704 4.724730 0.000000 19 H 4.788711 3.651371 3.771460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900702 1.0894217 0.9297124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8265092176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= -0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 0.000028 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827807905091E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167338 0.000110276 0.000587234 2 6 0.003547242 -0.000276316 0.003935951 3 6 0.000457706 -0.000385189 0.000373117 4 6 0.000790975 -0.000663004 0.000568170 5 6 0.006249985 -0.002116469 0.003074435 6 6 0.000614191 -0.000482141 -0.000071900 7 1 -0.000101239 0.000028825 -0.000113477 8 1 -0.000193738 -0.000033105 -0.000194337 9 1 0.000244686 0.000004389 0.000249747 10 6 -0.000189011 -0.000032436 -0.000380967 11 6 -0.000337388 0.000403034 -0.000157888 12 1 0.000584716 -0.000175492 0.000251440 13 1 -0.000264118 0.000050241 -0.000076387 14 1 0.000051628 0.000020753 0.000049379 15 16 -0.003616231 0.001432808 -0.004566423 16 8 -0.006455007 0.001535538 -0.003603115 17 8 -0.001042248 0.000500378 0.000230128 18 1 -0.000196867 0.000087407 -0.000151691 19 1 0.000022056 -0.000009497 -0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455007 RMS 0.001775587 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025510258 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.60999 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171918 -1.273044 1.609996 2 6 0 -0.182784 0.092665 1.518451 3 6 0 0.827861 0.799194 0.701625 4 6 0 1.474092 -0.007933 -0.367622 5 6 0 1.022441 -1.416482 -0.481384 6 6 0 0.452643 -2.057386 0.587038 7 1 0 1.915656 2.619725 0.425921 8 1 0 -0.730634 -1.790270 2.390483 9 1 0 -0.747415 0.702595 2.224726 10 6 0 1.161904 2.070701 0.970848 11 6 0 2.450144 0.453210 -1.163355 12 1 0 1.307081 -1.955414 -1.385822 13 1 0 0.340011 -3.137124 0.606917 14 1 0 2.915548 -0.139871 -1.937561 15 16 0 -1.585392 0.129315 -0.440860 16 8 0 -0.802979 -0.796278 -1.224913 17 8 0 -1.843997 1.516628 -0.613905 18 1 0 2.850373 1.455259 -1.099688 19 1 0 0.696319 2.654393 1.751529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.473634 1.479119 0.000000 4 C 2.867198 2.512495 1.487400 0.000000 5 C 2.412662 2.780186 2.519245 1.483558 0.000000 6 C 1.432379 2.427760 2.883396 2.480926 1.370020 7 H 4.573144 3.461662 2.138608 2.780158 4.232258 8 H 1.090343 2.146165 3.462149 3.955337 3.385352 9 H 2.147612 1.090709 2.193323 3.487150 3.865994 10 C 3.656258 2.453708 1.341937 2.491924 3.780064 11 C 4.188870 3.775498 2.495927 1.341089 2.449320 12 H 3.409983 3.853456 3.489262 2.203929 1.090630 13 H 2.177851 3.396432 3.967565 3.468098 2.147258 14 H 4.837529 4.647339 3.493649 2.135395 2.708144 15 S 2.858413 2.409886 2.752781 3.063437 3.031818 16 O 2.943170 2.949730 2.986088 2.557633 2.066312 17 O 3.940032 3.055199 3.063357 3.659871 4.103311 18 H 4.890834 4.232181 2.786701 2.137989 3.459846 19 H 4.024751 2.718381 2.135735 3.490517 4.654490 6 7 8 9 10 6 C 0.000000 7 H 4.903237 0.000000 8 H 2.173455 5.505489 0.000000 9 H 3.426318 3.742063 2.498426 0.000000 10 C 4.206123 1.080054 4.528152 2.662597 0.000000 11 C 3.654720 2.739573 5.270703 4.665369 2.971643 12 H 2.152356 4.958293 4.294186 4.931735 4.667394 13 H 1.085779 5.971326 2.478186 4.306187 5.284828 14 H 4.014520 3.768448 5.894950 5.608180 4.052252 15 S 3.160984 4.383012 3.525893 2.852404 3.648224 16 O 2.539714 4.667473 3.750246 3.761611 4.111168 17 O 4.414792 4.053771 4.604509 3.150075 3.442947 18 H 4.575241 2.134750 5.961406 4.956038 2.741682 19 H 4.859658 1.801450 4.711633 2.473418 1.080244 11 12 13 14 15 11 C 0.000000 12 H 2.675360 0.000000 13 H 4.525154 2.510512 0.000000 14 H 1.080621 2.487525 4.700137 0.000000 15 S 4.112475 3.688555 3.933781 4.750899 0.000000 16 O 3.485371 2.412848 3.184586 3.842679 1.443479 17 O 4.457846 4.751864 5.283721 5.210501 1.421780 18 H 1.080897 3.754505 5.504943 1.802975 4.676344 19 H 4.051870 5.609484 5.914284 5.132472 4.048308 16 17 18 19 16 O 0.000000 17 O 2.608942 0.000000 18 H 4.293260 4.719837 0.000000 19 H 4.797315 3.652807 3.769258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867343 1.0826630 0.9257723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4046339937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707703708969E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178529 0.000042993 0.000679590 2 6 0.004267565 -0.000443381 0.004576688 3 6 0.000788202 -0.000548826 0.000632903 4 6 0.001189903 -0.000827111 0.000880644 5 6 0.007169281 -0.002406905 0.003707860 6 6 0.000674527 -0.000560718 0.000026691 7 1 -0.000141175 0.000043173 -0.000159115 8 1 -0.000219848 -0.000042526 -0.000192830 9 1 0.000344230 -0.000004939 0.000337123 10 6 -0.000223858 0.000002911 -0.000551698 11 6 -0.000419730 0.000577844 -0.000256126 12 1 0.000750915 -0.000220877 0.000349296 13 1 -0.000276489 0.000037277 -0.000078513 14 1 0.000063647 0.000037935 0.000050975 15 16 -0.004606958 0.001853811 -0.005562390 16 8 -0.007568336 0.001532219 -0.004559798 17 8 -0.001376215 0.000812152 0.000334023 18 1 -0.000261790 0.000120990 -0.000199671 19 1 0.000024658 -0.000006023 -0.000015653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568336 RMS 0.002122113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014401059 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91501 # 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 -0.172656 -1.272243 1.612396 2 6 0 -0.169208 0.090548 1.532836 3 6 0 0.830777 0.797317 0.703827 4 6 0 1.478036 -0.010557 -0.364466 5 6 0 1.044614 -1.424311 -0.469131 6 6 0 0.455121 -2.059040 0.586472 7 1 0 1.910354 2.621666 0.419365 8 1 0 -0.739444 -1.792635 2.384778 9 1 0 -0.734111 0.702128 2.237532 10 6 0 1.161201 2.070819 0.968969 11 6 0 2.448869 0.455198 -1.164341 12 1 0 1.334675 -1.963122 -1.371781 13 1 0 0.329967 -3.137757 0.604335 14 1 0 2.917866 -0.138269 -1.936084 15 16 0 -1.590885 0.131419 -0.447659 16 8 0 -0.820998 -0.792646 -1.235715 17 8 0 -1.847417 1.518816 -0.613054 18 1 0 2.840550 1.460862 -1.107392 19 1 0 0.697078 2.654413 1.750667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472944 1.478765 0.000000 4 C 2.867859 2.514635 1.487567 0.000000 5 C 2.416117 2.788554 2.521346 1.482399 0.000000 6 C 1.437245 2.430252 2.883343 2.479298 1.365533 7 H 4.574361 3.459907 2.138845 2.780268 4.231886 8 H 1.090244 2.144144 3.463963 3.956180 3.385753 9 H 2.145733 1.090753 2.193214 3.488826 3.874484 10 C 3.656397 2.451409 1.342121 2.492099 3.781224 11 C 4.191266 3.776515 2.495060 1.341360 2.446999 12 H 3.413893 3.862127 3.490284 2.201760 1.090518 13 H 2.179210 3.396063 3.968062 3.469297 2.144516 14 H 4.840344 4.649278 3.492906 2.135276 2.704612 15 S 2.868008 2.438277 2.762931 3.073329 3.060491 16 O 2.960084 2.978210 3.003026 2.579979 2.113565 17 O 3.943028 3.075903 3.070417 3.668707 4.128747 18 H 4.893518 4.231691 2.785677 2.138565 3.457887 19 H 4.024200 2.715014 2.136014 3.490809 4.656637 6 7 8 9 10 6 C 0.000000 7 H 4.904553 0.000000 8 H 2.175285 5.510929 0.000000 9 H 3.429916 3.739459 2.499110 0.000000 10 C 4.207207 1.080152 4.532466 2.659845 0.000000 11 C 3.655376 2.737098 5.273930 4.665306 2.969736 12 H 2.148853 4.955794 4.294504 4.940706 4.667107 13 H 1.086100 5.975182 2.474463 4.306310 5.287076 14 H 4.014693 3.765695 5.897685 5.609124 4.050342 15 S 3.170753 4.383119 3.528404 2.875765 3.652682 16 O 2.559804 4.675157 3.756940 3.782240 4.121792 17 O 4.420589 4.050063 4.602207 3.167376 3.443731 18 H 4.577025 2.131600 5.966310 4.954029 2.739259 19 H 4.861125 1.801521 4.716135 2.469161 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.670718 0.000000 13 H 4.530705 2.508832 0.000000 14 H 1.080623 2.480931 4.706153 0.000000 15 S 4.115590 3.714835 3.934955 4.755730 0.000000 16 O 3.500605 2.456716 3.195317 3.859770 1.437934 17 O 4.460188 4.777580 5.282680 5.215770 1.420576 18 H 1.080748 3.749831 5.511836 1.802755 4.673359 19 H 4.050011 5.610511 5.915918 5.130604 4.053753 16 17 18 19 16 O 0.000000 17 O 2.604630 0.000000 18 H 4.301360 4.714315 0.000000 19 H 4.806791 3.653931 3.766635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831483 1.0756453 0.9215550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9589038419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573567400886E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164724 -0.000072632 0.000700711 2 6 0.004551277 -0.000573845 0.004709191 3 6 0.001109508 -0.000672672 0.000885806 4 6 0.001541698 -0.000915978 0.001148340 5 6 0.007279017 -0.002404295 0.003956371 6 6 0.000653557 -0.000593219 0.000161571 7 1 -0.000170597 0.000052735 -0.000193496 8 1 -0.000215762 -0.000043639 -0.000171663 9 1 0.000418594 -0.000018760 0.000395120 10 6 -0.000241709 0.000041356 -0.000692874 11 6 -0.000479716 0.000709076 -0.000340133 12 1 0.000847680 -0.000243522 0.000425705 13 1 -0.000251289 0.000023741 -0.000070080 14 1 0.000064496 0.000056334 0.000042580 15 16 -0.005164254 0.002125582 -0.006061591 16 8 -0.007893144 0.001331521 -0.005063218 17 8 -0.001600327 0.001057005 0.000428451 18 1 -0.000305970 0.000139798 -0.000228956 19 1 0.000021664 0.000001414 -0.000031835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893144 RMS 0.002257711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009817027 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22005 # 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 -0.173276 -1.272038 1.614697 2 6 0 -0.155576 0.088330 1.546756 3 6 0 0.834493 0.795163 0.706688 4 6 0 1.482826 -0.013322 -0.360680 5 6 0 1.065859 -1.431542 -0.456968 6 6 0 0.457311 -2.060767 0.586537 7 1 0 1.904398 2.623868 0.411931 8 1 0 -0.747442 -1.794779 2.379880 9 1 0 -0.718958 0.701185 2.251617 10 6 0 1.160471 2.071043 0.966779 11 6 0 2.447463 0.457438 -1.165524 12 1 0 1.364312 -1.971424 -1.356189 13 1 0 0.321405 -3.138501 0.602198 14 1 0 2.919987 -0.136105 -1.935049 15 16 0 -1.596696 0.133744 -0.454630 16 8 0 -0.838673 -0.789705 -1.247023 17 8 0 -1.851144 1.521387 -0.612024 18 1 0 2.829826 1.466935 -1.115669 19 1 0 0.697632 2.654727 1.749231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472528 1.478365 0.000000 4 C 2.868650 2.516546 1.487702 0.000000 5 C 2.419234 2.795859 2.523062 1.481378 0.000000 6 C 1.441127 2.432338 2.883234 2.478090 1.362042 7 H 4.576184 3.458363 2.139098 2.780183 4.231369 8 H 1.090152 2.142546 3.465529 3.957064 3.386401 9 H 2.144071 1.090788 2.192908 3.490339 3.882078 10 C 3.657166 2.449388 1.342303 2.492114 3.782077 11 C 4.193923 3.777369 2.494175 1.341609 2.445225 12 H 3.417526 3.870367 3.491443 2.199830 1.090479 13 H 2.180264 3.395901 3.968361 3.470271 2.142371 14 H 4.843482 4.651067 3.492180 2.135216 2.701976 15 S 2.878273 2.466664 2.774314 3.084463 3.088579 16 O 2.977387 3.007119 3.021304 2.603408 2.159486 17 O 3.946739 3.096600 3.078807 3.678840 4.153642 18 H 4.896478 4.231038 2.784532 2.139060 3.456391 19 H 4.024433 2.712075 2.136259 3.490950 4.658379 6 7 8 9 10 6 C 0.000000 7 H 4.906154 0.000000 8 H 2.176755 5.516296 0.000000 9 H 3.432852 3.736730 2.499419 0.000000 10 C 4.208428 1.080231 4.536691 2.656986 0.000000 11 C 3.656744 2.734356 5.277290 4.665028 2.967623 12 H 2.145884 4.953246 4.295221 4.949658 4.666826 13 H 1.086383 5.978876 2.471473 4.306521 5.289263 14 H 4.015905 3.762603 5.900835 5.609915 4.048210 15 S 3.181013 4.382842 3.531980 2.901066 3.657253 16 O 2.580138 4.682846 3.764694 3.804939 4.132962 17 O 4.426888 4.045744 4.600718 3.186694 3.444498 18 H 4.579412 2.128020 5.971139 4.951652 2.736472 19 H 4.862663 1.801557 4.720599 2.464842 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.666259 0.000000 13 H 4.536049 2.506991 0.000000 14 H 1.080620 2.474591 4.712180 0.000000 15 S 4.118904 3.743275 3.937459 4.760765 0.000000 16 O 3.515779 2.502302 3.206593 3.876609 1.433612 17 O 4.462777 4.805484 5.282884 5.221242 1.419532 18 H 1.080635 3.745384 5.518450 1.802567 4.669954 19 H 4.047936 5.611539 5.917662 5.128501 4.059101 16 17 18 19 16 O 0.000000 17 O 2.601821 0.000000 18 H 4.309010 4.708302 0.000000 19 H 4.816833 3.654619 3.763609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794041 1.0684481 0.9171156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4968873051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435666268658E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136395 -0.000184000 0.000682989 2 6 0.004556903 -0.000671738 0.004553046 3 6 0.001381919 -0.000752835 0.001099790 4 6 0.001812656 -0.000948012 0.001351031 5 6 0.006954497 -0.002256256 0.003971553 6 6 0.000605735 -0.000595799 0.000285385 7 1 -0.000188519 0.000056651 -0.000214962 8 1 -0.000197740 -0.000040780 -0.000145009 9 1 0.000463746 -0.000033449 0.000423129 10 6 -0.000250415 0.000074531 -0.000796044 11 6 -0.000524669 0.000788783 -0.000403616 12 1 0.000881901 -0.000246069 0.000476944 13 1 -0.000212029 0.000012058 -0.000057701 14 1 0.000055615 0.000072671 0.000027104 15 16 -0.005382576 0.002267310 -0.006251162 16 8 -0.007773204 0.001089760 -0.005219200 17 8 -0.001731598 0.001210429 0.000507450 18 1 -0.000329750 0.000145822 -0.000241060 19 1 0.000013922 0.000010923 -0.000049666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773204 RMS 0.002265583 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= -0.0004316498 Current lowest Hessian eigenvalue = 0.0000522967 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485531 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52511 # 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 -0.173777 -1.272304 1.616916 2 6 0 -0.141954 0.085960 1.560186 3 6 0 0.838985 0.792767 0.710180 4 6 0 1.488396 -0.016194 -0.356304 5 6 0 1.086180 -1.438238 -0.444860 6 6 0 0.459302 -2.062547 0.587114 7 1 0 1.897927 2.626228 0.403770 8 1 0 -0.754716 -1.796733 2.375685 9 1 0 -0.702369 0.699784 2.266613 10 6 0 1.159706 2.071365 0.964305 11 6 0 2.445913 0.459873 -1.166892 12 1 0 1.395237 -1.980055 -1.339333 13 1 0 0.314187 -3.139361 0.600471 14 1 0 2.921709 -0.133393 -1.934598 15 16 0 -1.602741 0.136245 -0.461800 16 8 0 -0.856056 -0.787302 -1.258651 17 8 0 -1.855151 1.524251 -0.610812 18 1 0 2.818414 1.473294 -1.124319 19 1 0 0.697866 2.655387 1.747143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.472322 1.477947 0.000000 4 C 2.869534 2.518215 1.487797 0.000000 5 C 2.421972 2.802088 2.524402 1.480482 0.000000 6 C 1.444218 2.434021 2.883075 2.477222 1.359304 7 H 4.578453 3.457076 2.139351 2.779896 4.230719 8 H 1.090067 2.141272 3.466886 3.957983 3.387166 9 H 2.142579 1.090818 2.192465 3.491671 3.888718 10 C 3.658442 2.447698 1.342481 2.491977 3.782653 11 C 4.196761 3.778071 2.493278 1.341839 2.443978 12 H 3.420837 3.877961 3.492629 2.198129 1.090487 13 H 2.181095 3.395852 3.968511 3.471074 2.140680 14 H 4.846896 4.652704 3.491470 2.135213 2.700205 15 S 2.889118 2.494965 2.786859 3.096690 3.116019 16 O 2.994932 3.036177 3.040737 2.627792 2.204145 17 O 3.951013 3.117204 3.088440 3.690129 4.177955 18 H 4.899580 4.230253 2.783279 2.139479 3.455332 19 H 4.025354 2.709650 2.136483 3.490956 4.659767 6 7 8 9 10 6 C 0.000000 7 H 4.907939 0.000000 8 H 2.177954 5.521553 0.000000 9 H 3.435210 3.734021 2.499446 0.000000 10 C 4.209758 1.080298 4.540835 2.654160 0.000000 11 C 3.658656 2.731366 5.280734 4.664568 2.965339 12 H 2.143356 4.950651 4.296191 4.958259 4.666500 13 H 1.086631 5.982386 2.469127 4.306791 5.291403 14 H 4.017973 3.759203 5.904349 5.610553 4.045893 15 S 3.191696 4.382225 3.536505 2.927879 3.661908 16 O 2.600628 4.690443 3.773277 3.829168 4.144491 17 O 4.433603 4.040956 4.599897 3.207527 3.445242 18 H 4.582203 2.124055 5.975815 4.949005 2.733377 19 H 4.864306 1.801568 4.725085 2.460669 1.080376 11 12 13 14 15 11 C 0.000000 12 H 2.662124 0.000000 13 H 4.541180 2.505095 0.000000 14 H 1.080610 2.468727 4.718219 0.000000 15 S 4.122316 3.773150 3.941145 4.765762 0.000000 16 O 3.530845 2.549018 3.218383 3.893072 1.430192 17 O 4.465566 4.834866 5.284176 5.226718 1.418618 18 H 1.080552 3.741294 5.524730 1.802406 4.666181 19 H 4.045683 5.612484 5.919558 5.126206 4.064270 16 17 18 19 16 O 0.000000 17 O 2.600223 0.000000 18 H 4.316257 4.701968 0.000000 19 H 4.827171 3.654766 3.760234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755804 1.0611327 0.9125022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0248610317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300045185247E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098512 -0.000266853 0.000646862 2 6 0.004396505 -0.000738360 0.004253404 3 6 0.001586009 -0.000791176 0.001259504 4 6 0.001994269 -0.000939756 0.001484545 5 6 0.006437007 -0.002052763 0.003854083 6 6 0.000562509 -0.000579595 0.000379375 7 1 -0.000195981 0.000055570 -0.000224144 8 1 -0.000175410 -0.000036348 -0.000119990 9 1 0.000482028 -0.000046509 0.000426472 10 6 -0.000254299 0.000097527 -0.000857875 11 6 -0.000557511 0.000817123 -0.000444396 12 1 0.000868723 -0.000234455 0.000503744 13 1 -0.000171650 0.000003066 -0.000045279 14 1 0.000040100 0.000084587 0.000008331 15 16 -0.005365197 0.002310577 -0.006242612 16 8 -0.007425706 0.000875457 -0.005142658 17 8 -0.001789757 0.001279657 0.000566952 18 1 -0.000336283 0.000141834 -0.000239632 19 1 0.000003156 0.000020417 -0.000066686 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425706 RMS 0.002200507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972211 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83018 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174143 -1.272930 1.619069 2 6 0 -0.128394 0.083425 1.573133 3 6 0 0.844192 0.790174 0.714249 4 6 0 1.494656 -0.019145 -0.351399 5 6 0 1.105653 -1.444470 -0.432785 6 6 0 0.461194 -2.064365 0.588107 7 1 0 1.891088 2.628647 0.395069 8 1 0 -0.761371 -1.798524 2.372055 9 1 0 -0.684765 0.697964 2.282172 10 6 0 1.158900 2.071768 0.961597 11 6 0 2.444215 0.462429 -1.168424 12 1 0 1.426792 -1.988791 -1.321507 13 1 0 0.308135 -3.140326 0.599102 14 1 0 2.922867 -0.130211 -1.934814 15 16 0 -1.608955 0.138890 -0.469175 16 8 0 -0.873210 -0.785296 -1.270473 17 8 0 -1.859406 1.527325 -0.609428 18 1 0 2.806534 1.479750 -1.133158 19 1 0 0.697690 2.656405 1.744382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.472267 1.477531 0.000000 4 C 2.870472 2.519650 1.487853 0.000000 5 C 2.424337 2.807319 2.525407 1.479695 0.000000 6 C 1.446688 2.435343 2.882879 2.476619 1.357136 7 H 4.581011 3.456052 2.139591 2.779420 4.229957 8 H 1.089988 2.140250 3.468070 3.958920 3.387958 9 H 2.141230 1.090845 2.191938 3.492823 3.894433 10 C 3.660093 2.446346 1.342649 2.491708 3.782997 11 C 4.199689 3.778637 2.492378 1.342053 2.443190 12 H 3.423805 3.884794 3.493761 2.196638 1.090524 13 H 2.181764 3.395860 3.968557 3.471751 2.139335 14 H 4.850502 4.654195 3.490778 2.135258 2.699192 15 S 2.900463 2.523124 2.800463 3.109863 3.142842 16 O 3.012629 3.065211 3.061159 2.653011 2.247695 17 O 3.955722 3.137645 3.099186 3.702415 4.201708 18 H 4.902697 4.229366 2.781944 2.139827 3.454647 19 H 4.026844 2.707761 2.136693 3.490848 4.660865 6 7 8 9 10 6 C 0.000000 7 H 4.909809 0.000000 8 H 2.178947 5.526649 0.000000 9 H 3.437084 3.731449 2.499280 0.000000 10 C 4.211162 1.080355 4.544886 2.651482 0.000000 11 C 3.660937 2.728179 5.284192 4.663969 2.962937 12 H 2.141195 4.948024 4.297285 4.966269 4.666098 13 H 1.086849 5.985685 2.467315 4.307093 5.293499 14 H 4.020686 3.755559 5.908130 5.611047 4.043450 15 S 3.202764 4.381337 3.541830 2.955774 3.666626 16 O 2.621254 4.697912 3.782480 3.854459 4.156250 17 O 4.440666 4.035856 4.599586 3.229392 3.445970 18 H 4.585207 2.119783 5.980263 4.946194 2.730051 19 H 4.866064 1.801559 4.729611 2.456805 1.080401 11 12 13 14 15 11 C 0.000000 12 H 2.658395 0.000000 13 H 4.546078 2.503231 0.000000 14 H 1.080594 2.463474 4.724230 0.000000 15 S 4.125750 3.803848 3.945848 4.770527 0.000000 16 O 3.545777 2.596346 3.230643 3.909051 1.427417 17 O 4.468516 4.865103 5.286374 5.232037 1.417797 18 H 1.080492 3.737639 5.530626 1.802266 4.662116 19 H 4.043305 5.613297 5.921614 5.123780 4.069192 16 17 18 19 16 O 0.000000 17 O 2.599573 0.000000 18 H 4.323170 4.695482 0.000000 19 H 4.837600 3.654310 3.756590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717413 1.0537400 0.9077538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5475286936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170074399887E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052944 -0.000316981 0.000603192 2 6 0.004143686 -0.000774352 0.003895701 3 6 0.001717575 -0.000793973 0.001362008 4 6 0.002093206 -0.000904866 0.001554976 5 6 0.005862654 -0.001840136 0.003664476 6 6 0.000536894 -0.000551648 0.000443458 7 1 -0.000195055 0.000050976 -0.000223025 8 1 -0.000153043 -0.000031415 -0.000099259 9 1 0.000479113 -0.000056695 0.000412434 10 6 -0.000254961 0.000108411 -0.000879573 11 6 -0.000578365 0.000799917 -0.000463272 12 1 0.000824817 -0.000214882 0.000509869 13 1 -0.000135372 -0.000003108 -0.000034356 14 1 0.000021585 0.000090912 -0.000010148 15 16 -0.005201452 0.002286508 -0.006100917 16 8 -0.006976432 0.000706922 -0.004931185 17 8 -0.001793388 0.001285202 0.000605406 18 1 -0.000329844 0.000131000 -0.000229078 19 1 -0.000008674 0.000028207 -0.000080706 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976432 RMS 0.002096091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107348 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13527 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174346 -1.273822 1.621171 2 6 0 -0.114943 0.080739 1.585619 3 6 0 0.850029 0.787432 0.718827 4 6 0 1.501508 -0.022149 -0.346033 5 6 0 1.124393 -1.450314 -0.420731 6 6 0 0.463088 -2.066209 0.589444 7 1 0 1.884018 2.631042 0.386025 8 1 0 -0.767493 -1.800172 2.368863 9 1 0 -0.666516 0.695774 2.298004 10 6 0 1.158050 2.072229 0.958717 11 6 0 2.442373 0.465021 -1.170092 12 1 0 1.458473 -1.997471 -1.302980 13 1 0 0.303094 -3.141376 0.598046 14 1 0 2.923366 -0.126684 -1.935708 15 16 0 -1.615299 0.141654 -0.476746 16 8 0 -0.890199 -0.783573 -1.282418 17 8 0 -1.863878 1.530544 -0.607886 18 1 0 2.794384 1.486134 -1.142044 19 1 0 0.697049 2.657751 1.740988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472314 1.477131 0.000000 4 C 2.871422 2.520868 1.487875 0.000000 5 C 2.426363 2.811674 2.526138 1.479003 0.000000 6 C 1.448675 2.436364 2.882661 2.476210 1.355399 7 H 4.583712 3.455274 2.139810 2.778785 4.229107 8 H 1.089913 2.139420 3.469106 3.959847 3.388727 9 H 2.140010 1.090868 2.191372 3.493805 3.899303 10 C 3.661991 2.445312 1.342806 2.491336 3.783162 11 C 4.202611 3.779084 2.491489 1.342250 2.442769 12 H 3.426431 3.890835 3.494795 2.195336 1.090575 13 H 2.182313 3.395891 3.968533 3.472327 2.138254 14 H 4.854187 4.655544 3.490113 2.135340 2.698788 15 S 2.912246 2.551104 2.815008 3.123844 3.169134 16 O 3.030449 3.094139 3.082439 2.678964 2.290334 17 O 3.960768 3.157875 3.110896 3.715541 4.224962 18 H 4.905719 4.228412 2.780565 2.140113 3.454257 19 H 4.028765 2.706374 2.136892 3.490655 4.661742 6 7 8 9 10 6 C 0.000000 7 H 4.911679 0.000000 8 H 2.179779 5.531529 0.000000 9 H 3.438566 3.729095 2.498992 0.000000 10 C 4.212601 1.080406 4.548815 2.649030 0.000000 11 C 3.663422 2.724869 5.287584 4.663274 2.960478 12 H 2.139343 4.945398 4.298405 4.973554 4.665617 13 H 1.087039 5.988746 2.465924 4.307403 5.295536 14 H 4.023819 3.751765 5.912050 5.611418 4.040948 15 S 3.214206 4.380257 3.547810 2.984372 3.671394 16 O 2.642047 4.705272 3.792148 3.880455 4.168167 17 O 4.448034 4.030593 4.599649 3.251879 3.446696 18 H 4.588261 2.115319 5.984417 4.943322 2.726590 19 H 4.867914 1.801536 4.734151 2.453351 1.080419 11 12 13 14 15 11 C 0.000000 12 H 2.655105 0.000000 13 H 4.550706 2.501463 0.000000 14 H 1.080573 2.458882 4.730127 0.000000 15 S 4.129164 3.834918 3.951417 4.774940 0.000000 16 O 3.560567 2.643905 3.243351 3.924483 1.425105 17 O 4.471600 4.895719 5.289317 5.237100 1.417041 18 H 1.080450 3.734443 5.536090 1.802144 4.657849 19 H 4.040867 5.613964 5.923798 5.121294 4.073824 16 17 18 19 16 O 0.000000 17 O 2.599650 0.000000 18 H 4.329831 4.688998 0.000000 19 H 4.847994 3.653239 3.752782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679363 1.0462919 0.9028990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0680264510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475018187387E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000755 -0.000338523 0.000557863 2 6 0.003844470 -0.000782815 0.003525771 3 6 0.001782049 -0.000769283 0.001411452 4 6 0.002122687 -0.000853503 0.001572594 5 6 0.005298856 -0.001638973 0.003438491 6 6 0.000531865 -0.000516271 0.000484049 7 1 -0.000188063 0.000044410 -0.000213998 8 1 -0.000132008 -0.000026482 -0.000082926 9 1 0.000461229 -0.000063680 0.000387619 10 6 -0.000252261 0.000107445 -0.000865365 11 6 -0.000586124 0.000746362 -0.000462692 12 1 0.000764087 -0.000192061 0.000500359 13 1 -0.000104196 -0.000006891 -0.000025021 14 1 0.000003249 0.000091572 -0.000025705 15 16 -0.004956971 0.002218287 -0.005867877 16 8 -0.006495800 0.000582760 -0.004654146 17 8 -0.001757867 0.001248315 0.000623272 18 1 -0.000314609 0.000116073 -0.000213319 19 1 -0.000019839 0.000033261 -0.000090420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495800 RMS 0.001972256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733670 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44037 # 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 -0.174349 -1.274898 1.623236 2 6 0 -0.101637 0.077927 1.597671 3 6 0 0.856401 0.784590 0.723833 4 6 0 1.508854 -0.025182 -0.340278 5 6 0 1.142518 -1.455833 -0.408697 6 6 0 0.465084 -2.068064 0.591080 7 1 0 1.876836 2.633352 0.376831 8 1 0 -0.773133 -1.801690 2.366006 9 1 0 -0.647931 0.693264 2.313884 10 6 0 1.157159 2.072719 0.955740 11 6 0 2.440406 0.467563 -1.171860 12 1 0 1.489936 -2.005990 -1.283973 13 1 0 0.298956 -3.142487 0.597281 14 1 0 2.923179 -0.122967 -1.937228 15 16 0 -1.621752 0.144518 -0.484491 16 8 0 -0.907097 -0.782040 -1.294463 17 8 0 -1.868538 1.533860 -0.606210 18 1 0 2.782130 1.492305 -1.150882 19 1 0 0.695930 2.659359 1.737053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.472420 1.476753 0.000000 4 C 2.872342 2.521895 1.487870 0.000000 5 C 2.428091 2.815289 2.526654 1.478392 0.000000 6 C 1.450287 2.437145 2.882428 2.475934 1.353993 7 H 4.586426 3.454706 2.140004 2.778032 4.228204 8 H 1.089843 2.138740 3.470008 3.960734 3.389440 9 H 2.138910 1.090888 2.190803 3.494633 3.903430 10 C 3.664015 2.444552 1.342949 2.490891 3.783197 11 C 4.205434 3.779431 2.490629 1.342429 2.442618 12 H 3.428732 3.896112 3.495710 2.194201 1.090633 13 H 2.182771 3.395927 3.968462 3.472817 2.137379 14 H 4.857832 4.656756 3.489481 2.135446 2.698832 15 S 2.924420 2.578872 2.830368 3.138517 3.195004 16 O 3.048409 3.122939 3.104477 2.705573 2.332274 17 O 3.966085 3.177856 3.123414 3.729357 4.247791 18 H 4.908555 4.227424 2.779182 2.140346 3.454082 19 H 4.030970 2.705426 2.137083 3.490402 4.662455 6 7 8 9 10 6 C 0.000000 7 H 4.913478 0.000000 8 H 2.180481 5.536131 0.000000 9 H 3.439737 3.727004 2.498637 0.000000 10 C 4.214028 1.080453 4.552573 2.646847 0.000000 11 C 3.665960 2.721525 5.290825 4.662529 2.958028 12 H 2.137756 4.942819 4.299484 4.980062 4.665074 13 H 1.087207 5.991545 2.464852 4.307703 5.297487 14 H 4.027155 3.747933 5.915966 5.611685 4.038456 15 S 3.226028 4.379074 3.554323 3.013362 3.676217 16 O 2.663084 4.712580 3.802192 3.906898 4.180217 17 O 4.455688 4.025304 4.599986 3.274665 3.447448 18 H 4.591227 2.110795 5.988221 4.940484 2.723099 19 H 4.869813 1.801504 4.738637 2.450352 1.080430 11 12 13 14 15 11 C 0.000000 12 H 2.652249 0.000000 13 H 4.555011 2.499835 0.000000 14 H 1.080548 2.454934 4.735798 0.000000 15 S 4.132549 3.866064 3.957745 4.778953 0.000000 16 O 3.575237 2.691456 3.256528 3.939358 1.423128 17 O 4.474812 4.926383 5.292886 5.241873 1.416330 18 H 1.080422 3.731695 5.541076 1.802038 4.653470 19 H 4.038433 5.614492 5.926051 5.118820 4.078153 16 17 18 19 16 O 0.000000 17 O 2.600279 0.000000 18 H 4.336319 4.682639 0.000000 19 H 4.858293 3.651592 3.748922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642034 1.0387949 0.8979569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5882087470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668869886908E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056774 -0.000338494 0.000514586 2 6 0.003526883 -0.000768635 0.003166038 3 6 0.001789602 -0.000725237 0.001415371 4 6 0.002097346 -0.000792711 0.001548295 5 6 0.004774070 -0.001456388 0.003197146 6 6 0.000545535 -0.000476684 0.000508780 7 1 -0.000177032 0.000037073 -0.000199385 8 1 -0.000112393 -0.000021821 -0.000070055 9 1 0.000433712 -0.000067646 0.000356951 10 6 -0.000245184 0.000096394 -0.000821286 11 6 -0.000579699 0.000666940 -0.000445831 12 1 0.000696347 -0.000168932 0.000480135 13 1 -0.000077391 -0.000008945 -0.000016774 14 1 -0.000012619 0.000087316 -0.000036894 15 16 -0.004675650 0.002121675 -0.005573650 16 8 -0.006022110 0.000495938 -0.004355351 17 8 -0.001695077 0.001185775 0.000622498 18 1 -0.000294004 0.000099130 -0.000195249 19 1 -0.000029111 0.000035253 -0.000095326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022110 RMS 0.001840701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683588 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74548 # 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 -0.174106 -1.276095 1.625281 2 6 0 -0.088511 0.075024 1.609308 3 6 0 0.863209 0.781692 0.729186 4 6 0 1.516601 -0.028225 -0.334206 5 6 0 1.160138 -1.461082 -0.396685 6 6 0 0.467281 -2.069919 0.592990 7 1 0 1.869642 2.635535 0.367668 8 1 0 -0.778300 -1.803088 2.363415 9 1 0 -0.629260 0.690488 2.329633 10 6 0 1.156239 2.073207 0.952745 11 6 0 2.438347 0.469974 -1.173689 12 1 0 1.520962 -2.014287 -1.264659 13 1 0 0.295676 -3.143641 0.596816 14 1 0 2.922350 -0.119225 -1.939269 15 16 0 -1.628307 0.147465 -0.492385 16 8 0 -0.923980 -0.780618 -1.306618 17 8 0 -1.873358 1.537239 -0.604425 18 1 0 2.769907 1.498149 -1.159613 19 1 0 0.694356 2.661142 1.732706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.472549 1.476403 0.000000 4 C 2.873196 2.522754 1.487848 0.000000 5 C 2.429562 2.818289 2.527012 1.477852 0.000000 6 C 1.451605 2.437742 2.882185 2.475737 1.352845 7 H 4.589047 3.454309 2.140172 2.777208 4.227281 8 H 1.089777 2.138176 3.470785 3.961549 3.390083 9 H 2.137926 1.090905 2.190254 3.495326 3.906917 10 C 3.666053 2.444015 1.343077 2.490406 3.783143 11 C 4.208076 3.779692 2.489812 1.342591 2.442648 12 H 3.430733 3.900680 3.496506 2.193217 1.090692 13 H 2.183154 3.395960 3.968357 3.473222 2.136666 14 H 4.861316 4.657833 3.488891 2.135565 2.699173 15 S 2.936960 2.606402 2.846424 3.153781 3.220560 16 O 3.066569 3.151628 3.127196 2.732786 2.373722 17 O 3.971637 3.197556 3.136585 3.743731 4.270267 18 H 4.911138 4.226436 2.777836 2.140536 3.454051 19 H 4.033312 2.704831 2.137263 3.490116 4.663045 6 7 8 9 10 6 C 0.000000 7 H 4.915148 0.000000 8 H 2.181072 5.540396 0.000000 9 H 3.440665 3.725188 2.498255 0.000000 10 C 4.215397 1.080497 4.556105 2.644946 0.000000 11 C 3.668421 2.718246 5.293840 4.661770 2.955652 12 H 2.136398 4.940335 4.300480 4.985799 4.664494 13 H 1.087356 5.994060 2.464016 4.307981 5.299316 14 H 4.030496 3.744176 5.919737 5.611870 4.036044 15 S 3.238259 4.377880 3.561287 3.042491 3.681111 16 O 2.684477 4.719922 3.812586 3.933616 4.192416 17 O 4.463629 4.020108 4.600545 3.297493 3.448260 18 H 4.593997 2.106350 5.991634 4.937762 2.719683 19 H 4.871698 1.801467 4.742980 2.447807 1.080436 11 12 13 14 15 11 C 0.000000 12 H 2.649796 0.000000 13 H 4.558941 2.498371 0.000000 14 H 1.080521 2.451580 4.741121 0.000000 15 S 4.135924 3.897111 3.964776 4.782580 0.000000 16 O 3.589832 2.738876 3.270245 3.953724 1.421404 17 O 4.478160 4.956879 5.297011 5.246379 1.415654 18 H 1.080405 3.729357 5.545546 1.801944 4.649068 19 H 4.036069 5.614900 5.928296 5.116424 4.082201 16 17 18 19 16 O 0.000000 17 O 2.601318 0.000000 18 H 4.342717 4.676502 0.000000 19 H 4.868492 3.649451 3.745127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605708 1.0312440 0.8929385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1089728519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172873241445E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118018 -0.000324186 0.000475979 2 6 0.003207627 -0.000737239 0.002826266 3 6 0.001751915 -0.000669058 0.001382491 4 6 0.002030822 -0.000727274 0.001492159 5 6 0.004296806 -0.001293186 0.002952780 6 6 0.000574087 -0.000435680 0.000524355 7 1 -0.000163476 0.000029812 -0.000181177 8 1 -0.000093959 -0.000017634 -0.000059481 9 1 0.000400566 -0.000069000 0.000323699 10 6 -0.000232509 0.000077749 -0.000754217 11 6 -0.000558762 0.000571921 -0.000416058 12 1 0.000627720 -0.000147045 0.000453241 13 1 -0.000053876 -0.000009946 -0.000009034 14 1 -0.000024715 0.000079330 -0.000043349 15 16 -0.004385055 0.002007274 -0.005241373 16 8 -0.005574868 0.000438681 -0.004059902 17 8 -0.001614032 0.001109412 0.000605898 18 1 -0.000270507 0.000081647 -0.000176666 19 1 -0.000035803 0.000034422 -0.000095613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574868 RMS 0.001708334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814392 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05059 # 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 -0.173567 -1.277365 1.627328 2 6 0 -0.075600 0.072063 1.620541 3 6 0 0.870356 0.778778 0.734800 4 6 0 1.524662 -0.031260 -0.327889 5 6 0 1.177345 -1.466103 -0.384702 6 6 0 0.469776 -2.071763 0.595172 7 1 0 1.862530 2.637565 0.358701 8 1 0 -0.782971 -1.804377 2.361062 9 1 0 -0.610711 0.687498 2.345106 10 6 0 1.155313 2.073662 0.949814 11 6 0 2.436240 0.472183 -1.175537 12 1 0 1.551417 -2.022328 -1.245173 13 1 0 0.293261 -3.144828 0.596689 14 1 0 2.920970 -0.115616 -1.941694 15 16 0 -1.634972 0.150481 -0.500399 16 8 0 -0.940927 -0.779241 -1.318916 17 8 0 -1.878313 1.540658 -0.602561 18 1 0 2.757827 1.503580 -1.168203 19 1 0 0.692385 2.663000 1.728098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472672 1.476081 0.000000 4 C 2.873958 2.523469 1.487813 0.000000 5 C 2.430813 2.820784 2.527255 1.477374 0.000000 6 C 1.452690 2.438197 2.881934 2.475577 1.351898 7 H 4.591490 3.454040 2.140316 2.776362 4.226372 8 H 1.089715 2.137702 3.471441 3.962269 3.390647 9 H 2.137050 1.090916 2.189743 3.495903 3.909858 10 C 3.668014 2.443649 1.343189 2.489908 3.783035 11 C 4.210471 3.779880 2.489053 1.342735 2.442784 12 H 3.432464 3.904609 3.497189 2.192368 1.090746 13 H 2.183476 3.395986 3.968223 3.473543 2.136083 14 H 4.864540 4.658774 3.488350 2.135687 2.699680 15 S 2.949860 2.633663 2.863065 3.169555 3.245899 16 O 3.085016 3.180239 3.150542 2.760569 2.414873 17 O 3.977413 3.216944 3.150266 3.758538 4.292449 18 H 4.913423 4.225476 2.776564 2.140691 3.454102 19 H 4.035654 2.704501 2.137431 3.489815 4.663540 6 7 8 9 10 6 C 0.000000 7 H 4.916651 0.000000 8 H 2.181569 5.544274 0.000000 9 H 3.441402 3.723639 2.497872 0.000000 10 C 4.216667 1.080536 4.559359 2.643318 0.000000 11 C 3.670702 2.715126 5.296563 4.661030 2.953410 12 H 2.135242 4.937996 4.301372 4.990797 4.663904 13 H 1.087487 5.996275 2.463351 4.308230 5.300988 14 H 4.033677 3.740605 5.923243 5.611989 4.033771 15 S 3.250940 4.376775 3.568660 3.071547 3.686113 16 O 2.706369 4.727402 3.823362 3.960483 4.204808 17 O 4.471876 4.015114 4.601314 3.320157 3.449181 18 H 4.596493 2.102121 5.994626 4.935218 2.716439 19 H 4.873506 1.801426 4.747081 2.445684 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.647706 0.000000 13 H 4.562446 2.497082 0.000000 14 H 1.080494 2.448748 4.745985 0.000000 15 S 4.139333 3.927960 3.972499 4.785891 0.000000 16 O 3.604425 2.786123 3.284626 3.967682 1.419878 17 O 4.481664 4.987070 5.301671 5.250681 1.415006 18 H 1.080394 3.727382 5.549471 1.801861 4.644731 19 H 4.033833 5.615210 5.930452 5.114165 4.086018 16 17 18 19 16 O 0.000000 17 O 2.602650 0.000000 18 H 4.349111 4.670666 0.000000 19 H 4.878630 3.646932 3.741506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570590 1.0236271 0.8878480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6305334116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270571666903E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181181 -0.000302038 0.000443841 2 6 0.002896444 -0.000693711 0.002509894 3 6 0.001680352 -0.000606691 0.001321532 4 6 0.001934839 -0.000660504 0.001413058 5 6 0.003866380 -0.001147650 0.002712546 6 6 0.000613162 -0.000395701 0.000535905 7 1 -0.000148425 0.000023104 -0.000160970 8 1 -0.000076498 -0.000014068 -0.000050268 9 1 0.000364561 -0.000068190 0.000289891 10 6 -0.000213275 0.000054245 -0.000671158 11 6 -0.000524002 0.000470393 -0.000376621 12 1 0.000561615 -0.000127068 0.000422622 13 1 -0.000032777 -0.000010457 -0.000001377 14 1 -0.000032581 0.000068937 -0.000045474 15 16 -0.004101376 0.001882353 -0.004889205 16 8 -0.005162537 0.000403992 -0.003780434 17 8 -0.001521604 0.001027055 0.000576672 18 1 -0.000245767 0.000064638 -0.000158523 19 1 -0.000039692 0.000031360 -0.000091930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162537 RMS 0.001579268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027214 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35571 # 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 -0.172680 -1.278673 1.629408 2 6 0 -0.062938 0.069074 1.631371 3 6 0 0.877749 0.775880 0.740593 4 6 0 1.532956 -0.034267 -0.321399 5 6 0 1.194207 -1.470926 -0.372758 6 6 0 0.472663 -2.073595 0.597638 7 1 0 1.855588 2.639425 0.350079 8 1 0 -0.787094 -1.805567 2.358950 9 1 0 -0.592462 0.684345 2.360178 10 6 0 1.154412 2.074056 0.947023 11 6 0 2.434140 0.474133 -1.177361 12 1 0 1.581218 -2.030097 -1.225626 13 1 0 0.291760 -3.146049 0.596961 14 1 0 2.919172 -0.112277 -1.944355 15 16 0 -1.641763 0.153554 -0.508506 16 8 0 -0.958017 -0.777850 -1.331401 17 8 0 -1.883382 1.544100 -0.600646 18 1 0 2.745990 1.508535 -1.176623 19 1 0 0.690104 2.664837 1.723389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472768 1.475789 0.000000 4 C 2.874611 2.524058 1.487770 0.000000 5 C 2.431874 2.822862 2.527417 1.476949 0.000000 6 C 1.453588 2.438545 2.881673 2.475421 1.351112 7 H 4.593696 3.453862 2.140437 2.775537 4.225507 8 H 1.089658 2.137300 3.471981 3.962878 3.391131 9 H 2.136278 1.090924 2.189282 3.496378 3.912330 10 C 3.669824 2.443405 1.343286 2.489421 3.782896 11 C 4.212575 3.780006 2.488363 1.342860 2.442964 12 H 3.433950 3.907966 3.497770 2.191641 1.090794 13 H 2.183745 3.396002 3.968065 3.473779 2.135603 14 H 4.867423 4.659580 3.487861 2.135806 2.700250 15 S 2.963133 2.660620 2.880187 3.185769 3.271099 16 O 3.103864 3.208811 3.174473 2.788901 2.455895 17 O 3.983427 3.235988 3.164322 3.773670 4.314379 18 H 4.915381 4.224566 2.775396 2.140817 3.454189 19 H 4.037883 2.704354 2.137582 3.489516 4.663957 6 7 8 9 10 6 C 0.000000 7 H 4.917960 0.000000 8 H 2.181982 5.547728 0.000000 9 H 3.441987 3.722336 2.497508 0.000000 10 C 4.217803 1.080571 4.562287 2.641945 0.000000 11 C 3.672728 2.712247 5.298950 4.660331 2.951349 12 H 2.134263 4.935845 4.302151 4.995105 4.663329 13 H 1.087604 5.998185 2.462807 4.308445 5.302472 14 H 4.036571 3.737312 5.926388 5.612057 4.031686 15 S 3.264130 4.375864 3.576440 3.100342 3.691271 16 O 2.728918 4.735137 3.834594 3.987406 4.217457 17 O 4.480463 4.010426 4.602318 3.342475 3.450265 18 H 4.598660 2.098224 5.997185 4.932901 2.713449 19 H 4.875176 1.801383 4.750849 2.443936 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.645935 0.000000 13 H 4.565493 2.495972 0.000000 14 H 1.080469 2.446370 4.750301 0.000000 15 S 4.142839 3.958560 3.980948 4.788993 0.000000 16 O 3.619105 2.833201 3.299832 3.981369 1.418513 17 O 4.485356 5.016865 5.306883 5.254870 1.414386 18 H 1.080388 3.725723 5.552837 1.801787 4.640552 19 H 4.031773 5.615441 5.932446 5.112089 4.089682 16 17 18 19 16 O 0.000000 17 O 2.604180 0.000000 18 H 4.355592 4.665200 0.000000 19 H 4.888778 3.644176 3.738151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536823 1.0159280 0.8826842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1526541002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360293695650E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244405 -0.000277103 0.000419139 2 6 0.002598870 -0.000642365 0.002217533 3 6 0.001585040 -0.000542737 0.001240584 4 6 0.001819069 -0.000594747 0.001318603 5 6 0.003478512 -0.001017433 0.002480438 6 6 0.000658526 -0.000358708 0.000546814 7 1 -0.000132536 0.000017164 -0.000140017 8 1 -0.000059933 -0.000011226 -0.000041756 9 1 0.000327537 -0.000065632 0.000256745 10 6 -0.000187059 0.000028472 -0.000578652 11 6 -0.000477095 0.000369711 -0.000330489 12 1 0.000499695 -0.000109183 0.000390240 13 1 -0.000013545 -0.000010886 0.000006405 14 1 -0.000036376 0.000057382 -0.000044097 15 16 -0.003833238 0.001752096 -0.004531344 16 8 -0.004787105 0.000385901 -0.003521830 17 8 -0.001423066 0.000943692 0.000538076 18 1 -0.000220813 0.000048790 -0.000141216 19 1 -0.000040887 0.000026812 -0.000085177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787105 RMS 0.001455959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258579 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66082 # 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 -0.171388 -1.280000 1.631557 2 6 0 -0.050566 0.066086 1.641786 3 6 0 0.885305 0.773025 0.746488 4 6 0 1.541410 -0.037233 -0.314801 5 6 0 1.210770 -1.475572 -0.360871 6 6 0 0.476030 -2.075418 0.600416 7 1 0 1.848912 2.641102 0.341936 8 1 0 -0.790599 -1.806678 2.357108 9 1 0 -0.574679 0.681082 2.374729 10 6 0 1.153580 2.074361 0.944445 11 6 0 2.432108 0.475780 -1.179114 12 1 0 1.610301 -2.037582 -1.206116 13 1 0 0.291253 -3.147314 0.597716 14 1 0 2.917106 -0.109314 -1.947100 15 16 0 -1.648698 0.156670 -0.516684 16 8 0 -0.975327 -0.776396 -1.344121 17 8 0 -1.888543 1.547553 -0.598713 18 1 0 2.734491 1.512970 -1.184840 19 1 0 0.687615 2.666565 1.718731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472824 1.475526 0.000000 4 C 2.875144 2.524538 1.487725 0.000000 5 C 2.432772 2.824591 2.527521 1.476572 0.000000 6 C 1.454336 2.438810 2.881401 2.475248 1.350455 7 H 4.595626 3.453742 2.140540 2.774768 4.224710 8 H 1.089603 2.136955 3.472409 3.963369 3.391536 9 H 2.135601 1.090926 2.188875 3.496766 3.914395 10 C 3.671431 2.443240 1.343367 2.488964 3.782743 11 C 4.214360 3.780079 2.487749 1.342968 2.443147 12 H 3.435220 3.910811 3.498256 2.191024 1.090834 13 H 2.183970 3.396006 3.967882 3.473929 2.135209 14 H 4.869917 4.660252 3.487428 2.135916 2.700809 15 S 2.976811 2.687233 2.897700 3.202365 3.296217 16 O 3.123235 3.237376 3.198954 2.817770 2.496928 17 O 3.989709 3.254649 3.178630 3.789027 4.336080 18 H 4.917002 4.223723 2.774353 2.140921 3.454278 19 H 4.039908 2.704316 2.137716 3.489232 4.664305 6 7 8 9 10 6 C 0.000000 7 H 4.919063 0.000000 8 H 2.182323 5.550737 0.000000 9 H 3.442451 3.721252 2.497175 0.000000 10 C 4.218779 1.080601 4.564857 2.640799 0.000000 11 C 3.674450 2.709674 5.300974 4.659691 2.949508 12 H 2.133439 4.933912 4.302813 4.998772 4.662787 13 H 1.087709 5.999790 2.462350 4.308622 5.303746 14 H 4.039091 3.734369 5.929108 5.612084 4.029825 15 S 3.277895 4.375261 3.584655 3.128704 3.696647 16 O 2.752293 4.743249 3.846388 4.014300 4.230437 17 O 4.489435 4.006150 4.603610 3.364278 3.451576 18 H 4.600469 2.094750 5.999310 4.930839 2.710774 19 H 4.876659 1.801339 4.754214 2.442511 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.644444 0.000000 13 H 4.568062 2.495035 0.000000 14 H 1.080445 2.444384 4.754012 0.000000 15 S 4.146519 3.988877 3.990188 4.792015 0.000000 16 O 3.633977 2.880123 3.316053 3.994949 1.417284 17 O 4.489275 5.046191 5.312694 5.259051 1.413793 18 H 1.080385 3.724336 5.555643 1.801720 4.636629 19 H 4.029926 5.615611 5.934220 5.110230 4.093289 16 17 18 19 16 O 0.000000 17 O 2.605827 0.000000 18 H 4.362261 4.660170 0.000000 19 H 4.899023 3.641336 3.735132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504496 1.0081295 0.8774420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6748409473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442466388023E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305900 -0.000252993 0.000402013 2 6 0.002318006 -0.000586637 0.001948766 3 6 0.001474553 -0.000480547 0.001146801 4 6 0.001691252 -0.000531710 0.001215220 5 6 0.003128085 -0.000900293 0.002258522 6 6 0.000706245 -0.000326066 0.000558881 7 1 -0.000116243 0.000012056 -0.000119270 8 1 -0.000044302 -0.000009162 -0.000033565 9 1 0.000290710 -0.000061698 0.000225008 10 6 -0.000154083 0.000002644 -0.000482450 11 6 -0.000420456 0.000275330 -0.000280318 12 1 0.000442622 -0.000093351 0.000357318 13 1 0.000004066 -0.000011484 0.000014361 14 1 -0.000036643 0.000045705 -0.000040186 15 16 -0.003584440 0.001620360 -0.004178661 16 8 -0.004446801 0.000379411 -0.003284441 17 8 -0.001322478 0.000862372 0.000493172 18 1 -0.000196283 0.000034560 -0.000124849 19 1 -0.000039708 0.000021506 -0.000076320 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446801 RMS 0.001339829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465727 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96593 # 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 -0.169637 -1.281337 1.633819 2 6 0 -0.038526 0.063124 1.651768 3 6 0 0.892944 0.770237 0.752412 4 6 0 1.549954 -0.040141 -0.308159 5 6 0 1.227056 -1.480051 -0.349062 6 6 0 0.479960 -2.077239 0.603543 7 1 0 1.842602 2.642585 0.334389 8 1 0 -0.793406 -1.807732 2.355585 9 1 0 -0.557519 0.677761 2.388641 10 6 0 1.152870 2.074557 0.942143 11 6 0 2.430212 0.477099 -1.180752 12 1 0 1.638604 -2.044772 -1.186741 13 1 0 0.291834 -3.148641 0.599045 14 1 0 2.914934 -0.106804 -1.949788 15 16 0 -1.655801 0.159817 -0.524911 16 8 0 -0.992923 -0.774834 -1.357119 17 8 0 -1.893778 1.551009 -0.596789 18 1 0 2.723427 1.516861 -1.192811 19 1 0 0.685037 2.668112 1.714265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472835 1.475291 0.000000 4 C 2.875559 2.524925 1.487677 0.000000 5 C 2.433528 2.826024 2.527582 1.476238 0.000000 6 C 1.454959 2.439008 2.881117 2.475046 1.349904 7 H 4.597259 3.453657 2.140626 2.774081 4.223994 8 H 1.089553 2.136658 3.472731 3.963741 3.391867 9 H 2.135012 1.090923 2.188524 3.497078 3.916105 10 C 3.672801 2.443123 1.343432 2.488549 3.782586 11 C 4.215818 3.780107 2.487216 1.343060 2.443303 12 H 3.436296 3.913199 3.498656 2.190505 1.090865 13 H 2.184156 3.395998 3.967676 3.473997 2.134886 14 H 4.871996 4.660794 3.487051 2.136015 2.701307 15 S 2.990940 2.713459 2.915522 3.219290 3.321288 16 O 3.143256 3.265953 3.223951 2.847159 2.538074 17 O 3.996306 3.272884 3.193081 3.804518 4.357557 18 H 4.918290 4.222957 2.773447 2.141005 3.454348 19 H 4.041670 2.704332 2.137831 3.488971 4.664587 6 7 8 9 10 6 C 0.000000 7 H 4.919956 0.000000 8 H 2.182601 5.553295 0.000000 9 H 3.442813 3.720358 2.496880 0.000000 10 C 4.219581 1.080626 4.567053 2.639852 0.000000 11 C 3.675844 2.707446 5.302626 4.659116 2.947908 12 H 2.132751 4.932217 4.303364 5.001850 4.662291 13 H 1.087802 6.001101 2.461954 4.308760 5.304799 14 H 4.041189 3.731822 5.931372 5.612079 4.028209 15 S 3.292310 4.375084 3.593359 3.156466 3.702311 16 O 2.776660 4.751857 3.858868 4.041080 4.243826 17 O 4.498846 4.002395 4.605266 3.385401 3.453184 18 H 4.601911 2.091757 6.001013 4.929046 2.708451 19 H 4.877922 1.801296 4.757128 2.441357 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.643201 0.000000 13 H 4.570156 2.494263 0.000000 14 H 1.080423 2.442739 4.757097 0.000000 15 S 4.150458 4.018873 4.000307 4.795099 0.000000 16 O 3.649150 2.926894 3.333488 4.008599 1.416174 17 O 4.493461 5.074979 5.319176 5.263332 1.413229 18 H 1.080382 3.723185 5.557904 1.801659 4.633066 19 H 4.028312 5.615728 5.935735 5.108609 4.096948 16 17 18 19 16 O 0.000000 17 O 2.607525 0.000000 18 H 4.369224 4.655642 0.000000 19 H 4.909464 3.638568 3.732494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473652 1.0002164 0.8721144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1965093850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517582756601E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363975 -0.000231942 0.000391914 2 6 0.002055632 -0.000529184 0.001702986 3 6 0.001355871 -0.000422375 0.001046228 4 6 0.001557457 -0.000472600 0.001108159 5 6 0.002810341 -0.000794477 0.002047791 6 6 0.000752772 -0.000298480 0.000572561 7 1 -0.000099865 0.000007759 -0.000099439 8 1 -0.000029713 -0.000007873 -0.000025525 9 1 0.000254921 -0.000056722 0.000195158 10 6 -0.000115225 -0.000021499 -0.000387282 11 6 -0.000356955 0.000190886 -0.000228446 12 1 0.000390537 -0.000079447 0.000324600 13 1 0.000020104 -0.000012358 0.000022370 14 1 -0.000034117 0.000034682 -0.000034662 15 16 -0.003355781 0.001490078 -0.003839241 16 8 -0.004137831 0.000380409 -0.003066161 17 8 -0.001222954 0.000784859 0.000444676 18 1 -0.000172579 0.000022223 -0.000109416 19 1 -0.000036590 0.000016061 -0.000066270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137831 RMS 0.001231626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616998 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27103 # 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 -0.167376 -1.282687 1.636240 2 6 0 -0.026864 0.060212 1.661292 3 6 0 0.900595 0.767530 0.758300 4 6 0 1.558525 -0.042979 -0.301532 5 6 0 1.243066 -1.484369 -0.337363 6 6 0 0.484527 -2.079071 0.607060 7 1 0 1.836768 2.643859 0.327535 8 1 0 -0.795432 -1.808755 2.354446 9 1 0 -0.541132 0.674436 2.401802 10 6 0 1.152339 2.074625 0.940172 11 6 0 2.428520 0.478076 -1.182228 12 1 0 1.666058 -2.051653 -1.167605 13 1 0 0.293602 -3.150056 0.601046 14 1 0 2.912811 -0.104791 -1.952294 15 16 0 -1.663095 0.162981 -0.533172 16 8 0 -1.010857 -0.773127 -1.370429 17 8 0 -1.899073 1.554461 -0.594901 18 1 0 2.712894 1.520197 -1.200482 19 1 0 0.682496 2.669427 1.710111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472798 1.475083 0.000000 4 C 2.875861 2.525230 1.487630 0.000000 5 C 2.434160 2.827203 2.527611 1.475942 0.000000 6 C 1.455478 2.439151 2.880820 2.474810 1.349440 7 H 4.598594 3.453587 2.140699 2.773490 4.223369 8 H 1.089505 2.136399 3.472957 3.964001 3.392129 9 H 2.134505 1.090916 2.188228 3.497322 3.917503 10 C 3.673922 2.443029 1.343484 2.488185 3.782429 11 C 4.216957 3.780096 2.486763 1.343136 2.443417 12 H 3.437199 3.915178 3.498977 2.190072 1.090887 13 H 2.184307 3.395975 3.967449 3.473990 2.134621 14 H 4.873661 4.661214 3.486729 2.136101 2.701719 15 S 3.005575 2.739249 2.933578 3.236497 3.346323 16 O 3.164043 3.294545 3.249424 2.877044 2.579392 17 O 4.003271 3.290647 3.207578 3.820061 4.378796 18 H 4.919259 4.222271 2.772682 2.141074 3.454387 19 H 4.043135 2.704362 2.137925 3.488736 4.664806 6 7 8 9 10 6 C 0.000000 7 H 4.920647 0.000000 8 H 2.182825 5.555414 0.000000 9 H 3.443092 3.719627 2.496628 0.000000 10 C 4.220205 1.080646 4.568876 2.639079 0.000000 11 C 3.676910 2.705582 5.303916 4.658612 2.946555 12 H 2.132183 4.930762 4.303810 5.004390 4.661845 13 H 1.087887 6.002135 2.461604 4.308857 5.305632 14 H 4.042851 3.729687 5.933176 5.612047 4.026844 15 S 3.307448 4.375455 3.602627 3.183466 3.708340 16 O 2.802165 4.761076 3.872160 4.067654 4.257697 17 O 4.508750 3.999273 4.607375 3.405683 3.455161 18 H 4.602995 2.089270 6.002315 4.927519 2.706496 19 H 4.878949 1.801253 4.759575 2.440428 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.642175 0.000000 13 H 4.571792 2.493643 0.000000 14 H 1.080404 2.441393 4.759564 0.000000 15 S 4.154741 4.048502 4.011400 4.798388 0.000000 16 O 3.664730 2.973490 3.352331 4.022488 1.415172 17 O 4.497957 5.103157 5.326406 5.267814 1.412697 18 H 1.080379 3.722238 5.559653 1.801604 4.629969 19 H 4.026940 5.615802 5.936973 5.107230 4.100778 16 17 18 19 16 O 0.000000 17 O 2.609222 0.000000 18 H 4.376590 4.651682 0.000000 19 H 4.920197 3.636032 3.730254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444298 0.9921777 0.8666937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7171246359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586169312913E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417091 -0.000215011 0.000387738 2 6 0.001812876 -0.000472058 0.001479710 3 6 0.001234525 -0.000369575 0.000943791 4 6 0.001422352 -0.000418194 0.001001548 5 6 0.002521336 -0.000698669 0.001848724 6 6 0.000794958 -0.000276034 0.000587281 7 1 -0.000083697 0.000004217 -0.000081027 8 1 -0.000016295 -0.000007299 -0.000017620 9 1 0.000220807 -0.000051030 0.000167519 10 6 -0.000071939 -0.000042722 -0.000296801 11 6 -0.000289621 0.000118399 -0.000176912 12 1 0.000343346 -0.000067349 0.000292557 13 1 0.000034480 -0.000013492 0.000030219 14 1 -0.000029586 0.000024830 -0.000028308 15 16 -0.003146367 0.001363529 -0.003518788 16 8 -0.003855458 0.000385554 -0.002863796 17 8 -0.001126816 0.000712054 0.000394867 18 1 -0.000149979 0.000011914 -0.000094906 19 1 -0.000032011 0.000010938 -0.000055795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855458 RMS 0.001131621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688877 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57613 # 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 -0.164560 -1.284057 1.638869 2 6 0 -0.015625 0.057369 1.670334 3 6 0 0.908193 0.764917 0.764097 4 6 0 1.567065 -0.045736 -0.294975 5 6 0 1.258784 -1.488526 -0.325812 6 6 0 0.489789 -2.080932 0.611008 7 1 0 1.831521 2.644913 0.321454 8 1 0 -0.796597 -1.809781 2.353759 9 1 0 -0.525659 0.671158 2.414110 10 6 0 1.152050 2.074554 0.938572 11 6 0 2.427097 0.478713 -1.183500 12 1 0 1.692586 -2.058210 -1.148819 13 1 0 0.296643 -3.151588 0.603812 14 1 0 2.910886 -0.103288 -1.954515 15 16 0 -1.670599 0.166152 -0.541454 16 8 0 -1.029162 -0.771247 -1.384066 17 8 0 -1.904415 1.557902 -0.593077 18 1 0 2.702986 1.522986 -1.207786 19 1 0 0.680117 2.670475 1.706365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.472715 1.474899 0.000000 4 C 2.876059 2.525465 1.487584 0.000000 5 C 2.434684 2.828164 2.527612 1.475680 0.000000 6 C 1.455912 2.439251 2.880513 2.474540 1.349048 7 H 4.599644 3.453521 2.140760 2.772998 4.222831 8 H 1.089461 2.136173 3.473097 3.964157 3.392330 9 H 2.134070 1.090905 2.187982 3.497509 3.918628 10 C 3.674798 2.442943 1.343523 2.487872 3.782274 11 C 4.217797 3.780051 2.486386 1.343198 2.443484 12 H 3.437950 3.916794 3.499223 2.189715 1.090900 13 H 2.184427 3.395937 3.967203 3.473917 2.134406 14 H 4.874934 4.661523 3.486460 2.136174 2.702036 15 S 3.020772 2.764557 2.951805 3.253938 3.371312 16 O 3.185694 3.323134 3.275325 2.907383 2.620895 17 O 4.010661 3.307892 3.222035 3.835582 4.399771 18 H 4.919934 4.221664 2.772052 2.141128 3.454389 19 H 4.044299 2.704381 2.137999 3.488530 4.664964 6 7 8 9 10 6 C 0.000000 7 H 4.921148 0.000000 8 H 2.183001 5.557119 0.000000 9 H 3.443299 3.719034 2.496419 0.000000 10 C 4.220657 1.080660 4.570343 2.638454 0.000000 11 C 3.677663 2.704075 5.304867 4.658176 2.945445 12 H 2.131719 4.929541 4.304161 5.006447 4.661450 13 H 1.087962 6.002916 2.461288 4.308914 5.306255 14 H 4.044093 3.727957 5.934540 5.611994 4.025723 15 S 3.323376 4.376495 3.612541 3.209560 3.714812 16 O 2.828924 4.771002 3.886384 4.093921 4.272110 17 O 4.519197 3.996896 4.610031 3.424975 3.457580 18 H 4.603746 2.087282 6.003251 4.926245 2.704900 19 H 4.879743 1.801212 4.761564 2.439685 1.080440 11 12 13 14 15 11 C 0.000000 12 H 2.641342 0.000000 13 H 4.573008 2.493160 0.000000 14 H 1.080388 2.440312 4.761453 0.000000 15 S 4.159450 4.077706 4.023564 4.802014 0.000000 16 O 3.680809 3.019855 3.372750 4.036776 1.414268 17 O 4.502804 5.130646 5.334463 5.272587 1.412198 18 H 1.080375 3.721471 5.560936 1.801552 4.627444 19 H 4.025802 5.615837 5.937937 5.106088 4.104898 16 17 18 19 16 O 0.000000 17 O 2.610875 0.000000 18 H 4.384462 4.648357 0.000000 19 H 4.931314 3.633876 3.728406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416411 0.9840079 0.8611737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2363132859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648762877449E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463911 -0.000202317 0.000388035 2 6 0.001590542 -0.000416879 0.001278606 3 6 0.001114781 -0.000322778 0.000843317 4 6 0.001289493 -0.000368942 0.000898497 5 6 0.002258021 -0.000612000 0.001661636 6 6 0.000830099 -0.000258255 0.000601760 7 1 -0.000068051 0.000001360 -0.000064363 8 1 -0.000004181 -0.000007334 -0.000009933 9 1 0.000188893 -0.000044943 0.000142319 10 6 -0.000026099 -0.000060292 -0.000213607 11 6 -0.000221404 0.000058581 -0.000127489 12 1 0.000300847 -0.000056881 0.000261551 13 1 0.000047045 -0.000014779 0.000037641 14 1 -0.000023799 0.000016424 -0.000021743 15 16 -0.002954464 0.001242422 -0.003220985 16 8 -0.003594758 0.000392202 -0.002673941 17 8 -0.001035729 0.000644334 0.000345538 18 1 -0.000128699 0.000003643 -0.000081343 19 1 -0.000026450 0.000006434 -0.000045497 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594758 RMS 0.001039746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668041 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88122 # 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 -0.161153 -1.285460 1.641751 2 6 0 -0.004850 0.054612 1.678872 3 6 0 0.915684 0.762407 0.769754 4 6 0 1.575517 -0.048404 -0.288536 5 6 0 1.274180 -1.492520 -0.314454 6 6 0 0.495785 -2.082835 0.615421 7 1 0 1.826967 2.645735 0.316201 8 1 0 -0.796831 -1.810840 2.353596 9 1 0 -0.511217 0.667975 2.425478 10 6 0 1.152065 2.074336 0.937375 11 6 0 2.426001 0.479023 -1.184531 12 1 0 1.718104 -2.064427 -1.130497 13 1 0 0.301021 -3.153263 0.607418 14 1 0 2.909285 -0.102283 -1.956366 15 16 0 -1.678330 0.169316 -0.549750 16 8 0 -1.047848 -0.769174 -1.398030 17 8 0 -1.909793 1.561324 -0.591338 18 1 0 2.693793 1.525245 -1.214655 19 1 0 0.678021 2.671242 1.703104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472593 1.474738 0.000000 4 C 2.876167 2.525641 1.487539 0.000000 5 C 2.435116 2.828936 2.527592 1.475448 0.000000 6 C 1.456272 2.439312 2.880198 2.474240 1.348717 7 H 4.600435 3.453454 2.140811 2.772602 4.222375 8 H 1.089419 2.135977 3.473163 3.964224 3.392477 9 H 2.133702 1.090891 2.187781 3.497646 3.919516 10 C 3.675448 2.442858 1.343551 2.487608 3.782122 11 C 4.218369 3.779979 2.486080 1.343247 2.443504 12 H 3.438569 3.918093 3.499403 2.189424 1.090905 13 H 2.184522 3.395884 3.966942 3.473790 2.134233 14 H 4.875853 4.661733 3.486240 2.136235 2.702259 15 S 3.036589 2.789346 2.970144 3.271567 3.396230 16 O 3.208278 3.351685 3.301588 2.938116 2.662551 17 O 4.018533 3.324582 3.236380 3.851012 4.420442 18 H 4.920349 4.221130 2.771547 2.141171 3.454355 19 H 4.045179 2.704377 2.138054 3.488352 4.665067 6 7 8 9 10 6 C 0.000000 7 H 4.921479 0.000000 8 H 2.183138 5.558449 0.000000 9 H 3.443446 3.718560 2.496250 0.000000 10 C 4.220951 1.080670 4.571484 2.637955 0.000000 11 C 3.678135 2.702902 5.305512 4.657802 2.944559 12 H 2.131345 4.928531 4.304429 5.008079 4.661100 13 H 1.088031 6.003473 2.460999 4.308936 5.306687 14 H 4.044955 3.726604 5.935506 5.611924 4.024828 15 S 3.340148 4.378313 3.623186 3.234624 3.721798 16 O 2.857008 4.781710 3.901637 4.119780 4.287107 17 O 4.530229 3.995365 4.613330 3.443148 3.460508 18 H 4.604200 2.085763 6.003860 4.925197 2.703639 19 H 4.880319 1.801173 4.763128 2.439096 1.080441 11 12 13 14 15 11 C 0.000000 12 H 2.640677 0.000000 13 H 4.573852 2.492797 0.000000 14 H 1.080375 2.439463 4.762825 0.000000 15 S 4.164661 4.106415 4.036880 4.806095 0.000000 16 O 3.697459 3.065901 3.394871 4.051591 1.413454 17 O 4.508033 5.157364 5.343411 5.277727 1.411733 18 H 1.080371 3.720860 5.561811 1.801505 4.625593 19 H 4.024884 5.615837 5.938645 5.105164 4.109425 16 17 18 19 16 O 0.000000 17 O 2.612455 0.000000 18 H 4.392933 4.645732 0.000000 19 H 4.942885 3.632239 3.726924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389943 0.9757086 0.8555505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7539368998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705892517641E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503329 -0.000193261 0.000391174 2 6 0.001389225 -0.000364958 0.001099417 3 6 0.000999854 -0.000282056 0.000747675 4 6 0.001161592 -0.000324933 0.000801189 5 6 0.002018064 -0.000533908 0.001486881 6 6 0.000856038 -0.000244270 0.000614287 7 1 -0.000053246 -0.000000887 -0.000049639 8 1 0.000006529 -0.000007826 -0.000002595 9 1 0.000159636 -0.000038787 0.000119702 10 6 0.000020189 -0.000073918 -0.000139363 11 6 -0.000155003 0.000011132 -0.000081629 12 1 0.000262808 -0.000047930 0.000231892 13 1 0.000057651 -0.000016048 0.000044344 14 1 -0.000017405 0.000009554 -0.000015407 15 16 -0.002778076 0.001128067 -0.002947766 16 8 -0.003351136 0.000398321 -0.002493560 17 8 -0.000950774 0.000581696 0.000297987 18 1 -0.000108925 -0.000002685 -0.000068797 19 1 -0.000020351 0.000002697 -0.000035794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351136 RMS 0.000955673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551367 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18631 # 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 -0.157133 -1.286911 1.644927 2 6 0 0.005432 0.051952 1.686897 3 6 0 0.923021 0.760004 0.775234 4 6 0 1.583833 -0.050977 -0.282254 5 6 0 1.289214 -1.496347 -0.303334 6 6 0 0.502530 -2.084798 0.620319 7 1 0 1.823195 2.646316 0.311809 8 1 0 -0.796080 -1.811965 2.354019 9 1 0 -0.497892 0.664928 2.435850 10 6 0 1.152436 2.073970 0.936599 11 6 0 2.425282 0.479029 -1.185290 12 1 0 1.742534 -2.070291 -1.112754 13 1 0 0.306764 -3.155102 0.611917 14 1 0 2.908116 -0.101747 -1.957789 15 16 0 -1.686302 0.172463 -0.558055 16 8 0 -1.066899 -0.766895 -1.412296 17 8 0 -1.915200 1.564721 -0.589705 18 1 0 2.685395 1.527005 -1.221022 19 1 0 0.676320 2.671727 1.700378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472440 1.474597 0.000000 4 C 2.876199 2.525767 1.487495 0.000000 5 C 2.435468 2.829549 2.527553 1.475242 0.000000 6 C 1.456571 2.439343 2.879879 2.473920 1.348436 7 H 4.600998 3.453383 2.140853 2.772290 4.221989 8 H 1.089379 2.135805 3.473168 3.964215 3.392579 9 H 2.133390 1.090874 2.187620 3.497741 3.920203 10 C 3.675898 2.442770 1.343569 2.487389 3.781971 11 C 4.218712 3.779884 2.485837 1.343285 2.443482 12 H 3.439073 3.919118 3.499524 2.189188 1.090904 13 H 2.184593 3.395818 3.966673 3.473621 2.134095 14 H 4.876467 4.661860 3.486062 2.136287 2.702402 15 S 3.053074 2.813591 2.988550 3.289342 3.421038 16 O 3.231827 3.380148 3.328136 2.969160 2.704286 17 O 4.026933 3.340691 3.250559 3.866295 4.440767 18 H 4.920543 4.220660 2.771153 2.141203 3.454291 19 H 4.045805 2.704347 2.138092 3.488198 4.665120 6 7 8 9 10 6 C 0.000000 7 H 4.921663 0.000000 8 H 2.183241 5.559451 0.000000 9 H 3.443544 3.718184 2.496120 0.000000 10 C 4.221109 1.080675 4.572340 2.637563 0.000000 11 C 3.678369 2.702026 5.305896 4.657484 2.943872 12 H 2.131047 4.927704 4.304626 5.009344 4.660790 13 H 1.088093 6.003839 2.460732 4.308925 5.306956 14 H 4.045488 3.725584 5.936127 5.611840 4.024132 15 S 3.357793 4.381002 3.634642 3.258574 3.729363 16 O 2.886434 4.793244 3.917990 4.145132 4.302705 17 O 4.541868 3.994769 4.617353 3.460112 3.464005 18 H 4.604405 2.084662 6.004190 4.924348 2.702676 19 H 4.880702 1.801136 4.764316 2.438633 1.080444 11 12 13 14 15 11 C 0.000000 12 H 2.640159 0.000000 13 H 4.574382 2.492537 0.000000 14 H 1.080364 2.438818 4.763759 0.000000 15 S 4.170434 4.134556 4.051399 4.810730 0.000000 16 O 3.714725 3.111508 3.418760 4.067029 1.412722 17 O 4.513671 5.183234 5.353293 5.283290 1.411303 18 H 1.080365 3.720382 5.562344 1.801461 4.624504 19 H 4.024160 5.615804 5.939129 5.104435 4.114464 16 17 18 19 16 O 0.000000 17 O 2.613944 0.000000 18 H 4.402075 4.643862 0.000000 19 H 4.954964 3.631242 3.725768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364826 0.9672878 0.8498240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2701185294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758064839317E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534575 -0.000186809 0.000395544 2 6 0.001209300 -0.000317328 0.000941806 3 6 0.000892100 -0.000247098 0.000658903 4 6 0.001040667 -0.000286074 0.000711070 5 6 0.001799692 -0.000464004 0.001324841 6 6 0.000871318 -0.000232967 0.000623099 7 1 -0.000039613 -0.000002600 -0.000036914 8 1 0.000015765 -0.000008607 0.000004229 9 1 0.000133391 -0.000032869 0.000099728 10 6 0.000064801 -0.000083669 -0.000074950 11 6 -0.000092717 -0.000024925 -0.000040479 12 1 0.000228962 -0.000040355 0.000203889 13 1 0.000066156 -0.000017111 0.000050057 14 1 -0.000010959 0.000004164 -0.000009613 15 16 -0.002615285 0.001021312 -0.002699629 16 8 -0.003120676 0.000402442 -0.002320340 17 8 -0.000872556 0.000523995 0.000253063 18 1 -0.000090807 -0.000007249 -0.000057341 19 1 -0.000014114 -0.000000247 -0.000026963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120676 RMS 0.000878899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348656 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49139 # 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 -0.152490 -1.288424 1.648430 2 6 0 0.015206 0.049399 1.694411 3 6 0 0.930173 0.757707 0.780512 4 6 0 1.591972 -0.053450 -0.276164 5 6 0 1.303848 -1.500004 -0.292500 6 6 0 0.510013 -2.086828 0.625708 7 1 0 1.820272 2.646654 0.308284 8 1 0 -0.794314 -1.813184 2.355080 9 1 0 -0.485729 0.662050 2.445202 10 6 0 1.153208 2.073460 0.936248 11 6 0 2.424973 0.478761 -1.185754 12 1 0 1.765807 -2.075791 -1.095694 13 1 0 0.313859 -3.157119 0.617328 14 1 0 2.907455 -0.101632 -1.958749 15 16 0 -1.694522 0.175583 -0.566370 16 8 0 -1.086274 -0.764406 -1.426824 17 8 0 -1.920635 1.568083 -0.588197 18 1 0 2.677851 1.528304 -1.226830 19 1 0 0.675104 2.671942 1.698219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472264 1.474474 0.000000 4 C 2.876173 2.525853 1.487454 0.000000 5 C 2.435754 2.830029 2.527498 1.475060 0.000000 6 C 1.456819 2.439350 2.879562 2.473588 1.348200 7 H 4.601371 3.453309 2.140887 2.772050 4.221660 8 H 1.089342 2.135655 3.473125 3.964148 3.392645 9 H 2.133129 1.090855 2.187492 3.497802 3.920724 10 C 3.676182 2.442679 1.343579 2.487208 3.781820 11 C 4.218869 3.779772 2.485647 1.343314 2.443427 12 H 3.439481 3.919913 3.499592 2.188998 1.090897 13 H 2.184645 3.395742 3.966401 3.473423 2.133986 14 H 4.876831 4.661919 3.485923 2.136330 2.702478 15 S 3.070263 2.837292 3.006989 3.307222 3.445697 16 O 3.256337 3.408467 3.354880 3.000413 2.745994 17 O 4.035897 3.356215 3.264533 3.881384 4.460705 18 H 4.920560 4.220247 2.770852 2.141225 3.454202 19 H 4.046218 2.704294 2.138116 3.488065 4.665127 6 7 8 9 10 6 C 0.000000 7 H 4.921726 0.000000 8 H 2.183318 5.560178 0.000000 9 H 3.443602 3.717891 2.496022 0.000000 10 C 4.221153 1.080677 4.572956 2.637260 0.000000 11 C 3.678412 2.701402 5.306065 4.657212 2.943356 12 H 2.130813 4.927029 4.304767 5.010303 4.660510 13 H 1.088150 6.004047 2.460486 4.308888 5.307088 14 H 4.045757 3.724847 5.936465 5.611746 4.023607 15 S 3.376319 4.384631 3.646977 3.281372 3.737561 16 O 2.917160 4.805616 3.935476 4.169895 4.318897 17 O 4.554118 3.995169 4.622169 3.475826 3.468119 18 H 4.604411 2.083921 6.004294 4.923663 2.701969 19 H 4.880925 1.801102 4.765187 2.438274 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.639763 0.000000 13 H 4.574662 2.492362 0.000000 14 H 1.080354 2.438346 4.764338 0.000000 15 S 4.176816 4.162061 4.067142 4.815990 0.000000 16 O 3.732618 3.156540 3.444416 4.083146 1.412065 17 O 4.519735 5.208188 5.364120 5.289310 1.410907 18 H 1.080359 3.720017 5.562605 1.801420 4.624252 19 H 4.023603 5.615741 5.939425 5.103873 4.120109 16 17 18 19 16 O 0.000000 17 O 2.615331 0.000000 18 H 4.411934 4.642791 0.000000 19 H 4.967578 3.630987 3.724891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340979 0.9587591 0.8439976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7852209314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805752407683E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557225 -0.000181757 0.000399673 2 6 0.001050808 -0.000274733 0.000805223 3 6 0.000793146 -0.000217335 0.000578302 4 6 0.000928217 -0.000252051 0.000628947 5 6 0.001601499 -0.000401975 0.001175899 6 6 0.000875182 -0.000223191 0.000626621 7 1 -0.000027429 -0.000003864 -0.000026167 8 1 0.000023504 -0.000009496 0.000010387 9 1 0.000110429 -0.000027456 0.000082404 10 6 0.000105820 -0.000089904 -0.000020604 11 6 -0.000036402 -0.000051030 -0.000004756 12 1 0.000199016 -0.000034017 0.000177825 13 1 0.000072501 -0.000017803 0.000054548 14 1 -0.000004883 0.000000115 -0.000004549 15 16 -0.002464443 0.000922717 -0.002475874 16 8 -0.002900386 0.000403589 -0.002152872 17 8 -0.000801248 0.000470921 0.000211206 18 1 -0.000074476 -0.000010290 -0.000047055 19 1 -0.000008079 -0.000002442 -0.000019156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900386 RMS 0.000808815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081920 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79646 # 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 -0.147232 -1.290007 1.652282 2 6 0 0.024482 0.046955 1.701434 3 6 0 0.937118 0.755513 0.785576 4 6 0 1.599904 -0.055823 -0.270287 5 6 0 1.318046 -1.503492 -0.281989 6 6 0 0.518197 -2.088932 0.631577 7 1 0 1.818230 2.646754 0.305606 8 1 0 -0.791523 -1.814516 2.356815 9 1 0 -0.474719 0.659358 2.453554 10 6 0 1.154410 2.072813 0.936316 11 6 0 2.425095 0.478253 -1.185915 12 1 0 1.787875 -2.080927 -1.079401 13 1 0 0.322244 -3.159316 0.623637 14 1 0 2.907347 -0.101885 -1.959233 15 16 0 -1.702998 0.178668 -0.574701 16 8 0 -1.105913 -0.761712 -1.441556 17 8 0 -1.926095 1.571403 -0.586832 18 1 0 2.671201 1.529189 -1.232040 19 1 0 0.674443 2.671906 1.696639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472074 1.474366 0.000000 4 C 2.876103 2.525907 1.487414 0.000000 5 C 2.435985 2.830400 2.527431 1.474898 0.000000 6 C 1.457023 2.439337 2.879250 2.473253 1.347999 7 H 4.601593 3.453233 2.140916 2.771866 4.221373 8 H 1.089306 2.135524 3.473045 3.964037 3.392684 9 H 2.132910 1.090835 2.187391 3.497835 3.921112 10 C 3.676334 2.442589 1.343583 2.487056 3.781666 11 C 4.218883 3.779649 2.485503 1.343336 2.443349 12 H 3.439809 3.920520 3.499617 2.188845 1.090887 13 H 2.184681 3.395656 3.966129 3.473209 2.133901 14 H 4.877000 4.661926 3.485816 2.136368 2.702504 15 S 3.088182 2.860476 3.025445 3.325180 3.470166 16 O 3.281768 3.436586 3.381725 3.031765 2.787546 17 O 4.045448 3.371179 3.278287 3.896247 4.480219 18 H 4.920441 4.219883 2.770630 2.141240 3.454096 19 H 4.046464 2.704226 2.138128 3.487948 4.665098 6 7 8 9 10 6 C 0.000000 7 H 4.921693 0.000000 8 H 2.183373 5.560683 0.000000 9 H 3.443629 3.717665 2.495952 0.000000 10 C 4.221108 1.080676 4.573379 2.637029 0.000000 11 C 3.678312 2.700984 5.306068 4.656979 2.942979 12 H 2.130632 4.926472 4.304863 5.011013 4.660252 13 H 1.088201 6.004129 2.460258 4.308830 5.307112 14 H 4.045824 3.724337 5.936583 5.611644 4.023221 15 S 3.395707 4.389241 3.660239 3.303038 3.746430 16 O 2.949090 4.818799 3.954094 4.194011 4.335650 17 O 4.566962 3.996598 4.627824 3.490310 3.472881 18 H 4.604269 2.083475 6.004224 4.923110 2.701472 19 H 4.881019 1.801070 4.765802 2.437999 1.080449 11 12 13 14 15 11 C 0.000000 12 H 2.639469 0.000000 13 H 4.574754 2.492255 0.000000 14 H 1.080346 2.438018 4.764647 0.000000 15 S 4.183837 4.188876 4.084085 4.821921 0.000000 16 O 3.751118 3.200858 3.471766 4.099954 1.411476 17 O 4.526228 5.232180 5.375868 5.295804 1.410542 18 H 1.080352 3.719744 5.562663 1.801382 4.624891 19 H 4.023184 5.615652 5.939572 5.103447 4.126432 16 17 18 19 16 O 0.000000 17 O 2.616615 0.000000 18 H 4.422523 4.642543 0.000000 19 H 4.980729 3.631548 3.724246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318311 0.9501403 0.8380781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2997820557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849385795539E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571264 -0.000176995 0.000402363 2 6 0.000913404 -0.000237585 0.000688815 3 6 0.000704013 -0.000192076 0.000506634 4 6 0.000825256 -0.000222450 0.000555165 5 6 0.001422247 -0.000347497 0.001040282 6 6 0.000867614 -0.000213892 0.000623730 7 1 -0.000016912 -0.000004758 -0.000017302 8 1 0.000029762 -0.000010339 0.000015744 9 1 0.000090862 -0.000022733 0.000067657 10 6 0.000141696 -0.000093122 0.000023893 11 6 0.000012627 -0.000068794 0.000025149 12 1 0.000172660 -0.000028752 0.000153947 13 1 0.000076703 -0.000018015 0.000057671 14 1 0.000000517 -0.000002788 -0.000000306 15 16 -0.002324204 0.000832489 -0.002274951 16 8 -0.002688285 0.000401229 -0.001990643 17 8 -0.000736709 0.000422164 0.000172560 18 1 -0.000060003 -0.000012090 -0.000037975 19 1 -0.000002511 -0.000003996 -0.000012435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688285 RMS 0.000744770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781171 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10154 # 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 -0.141379 -1.291668 1.656494 2 6 0 0.033288 0.044617 1.708005 3 6 0 0.943853 0.753417 0.790425 4 6 0 1.607611 -0.058099 -0.264635 5 6 0 1.331780 -1.506811 -0.271833 6 6 0 0.527022 -2.091108 0.637896 7 1 0 1.817067 2.646627 0.303731 8 1 0 -0.787725 -1.815975 2.359240 9 1 0 -0.464800 0.656858 2.460964 10 6 0 1.156053 2.072039 0.936789 11 6 0 2.425653 0.477541 -1.185771 12 1 0 1.808713 -2.085702 -1.063938 13 1 0 0.331816 -3.161681 0.630792 14 1 0 2.907809 -0.102447 -1.959252 15 16 0 -1.711735 0.181711 -0.583056 16 8 0 -1.125740 -0.758820 -1.456428 17 8 0 -1.931586 1.574672 -0.585624 18 1 0 2.665457 1.529708 -1.236631 19 1 0 0.674380 2.671643 1.695631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471877 1.474272 0.000000 4 C 2.876003 2.525936 1.487376 0.000000 5 C 2.436171 2.830683 2.527353 1.474755 0.000000 6 C 1.457191 2.439309 2.878947 2.472925 1.347830 7 H 4.601700 3.453159 2.140939 2.771725 4.221117 8 H 1.089272 2.135410 3.472941 3.963898 3.392702 9 H 2.132727 1.090816 2.187311 3.497849 3.921396 10 C 3.676387 2.442501 1.343582 2.486928 3.781509 11 C 4.218795 3.779520 2.485396 1.343352 2.443255 12 H 3.440073 3.920977 3.499606 2.188721 1.090876 13 H 2.184704 3.395564 3.965863 3.472991 2.133836 14 H 4.877029 4.661895 3.485736 2.136400 2.702497 15 S 3.106839 2.883203 3.043920 3.343196 3.494417 16 O 3.308047 3.464461 3.408581 3.063101 2.828809 17 O 4.055594 3.385636 3.291826 3.910868 4.499285 18 H 4.920230 4.219560 2.770471 2.141249 3.453980 19 H 4.046582 2.704148 2.138131 3.487845 4.665037 6 7 8 9 10 6 C 0.000000 7 H 4.921587 0.000000 8 H 2.183411 5.561015 0.000000 9 H 3.443632 3.717493 2.495903 0.000000 10 C 4.220996 1.080673 4.573652 2.636857 0.000000 11 C 3.678114 2.700728 5.305952 4.656775 2.942715 12 H 2.130493 4.926005 4.304926 5.011530 4.660008 13 H 1.088248 6.004115 2.460047 4.308755 5.307055 14 H 4.045750 3.724006 5.936541 5.611537 4.022946 15 S 3.415913 4.394843 3.674459 3.323653 3.755991 16 O 2.982081 4.832737 3.973808 4.217457 4.352910 17 O 4.580360 3.999055 4.634343 3.503647 3.478308 18 H 4.604027 2.083265 6.004028 4.922661 2.701144 19 H 4.881016 1.801040 4.766219 2.437791 1.080452 11 12 13 14 15 11 C 0.000000 12 H 2.639256 0.000000 13 H 4.574713 2.492201 0.000000 14 H 1.080339 2.437806 4.764765 0.000000 15 S 4.191510 4.214968 4.102170 4.828545 0.000000 16 O 3.770177 3.244330 3.500671 4.117423 1.410946 17 O 4.533145 5.255184 5.388479 5.302766 1.410207 18 H 1.080346 3.719546 5.562579 1.801345 4.626453 19 H 4.022875 5.615538 5.939605 5.103132 4.133488 16 17 18 19 16 O 0.000000 17 O 2.617799 0.000000 18 H 4.433830 4.643128 0.000000 19 H 4.994395 3.632978 3.723785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296727 0.9414507 0.8320748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8144248600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889349844448E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577039 -0.000171663 0.000402741 2 6 0.000796279 -0.000205947 0.000591371 3 6 0.000625163 -0.000170625 0.000444123 4 6 0.000732327 -0.000196779 0.000489708 5 6 0.001260787 -0.000300132 0.000917982 6 6 0.000849262 -0.000204292 0.000613890 7 1 -0.000008172 -0.000005356 -0.000010180 8 1 0.000034609 -0.000011012 0.000020218 9 1 0.000074669 -0.000018803 0.000055384 10 6 0.000171375 -0.000093894 0.000059137 11 6 0.000053631 -0.000079866 0.000049255 12 1 0.000149566 -0.000024403 0.000132418 13 1 0.000078858 -0.000017713 0.000059370 14 1 0.000005045 -0.000004751 0.000003093 15 16 -0.002193472 0.000750519 -0.002094734 16 8 -0.002483381 0.000395221 -0.001833926 17 8 -0.000678571 0.000377444 0.000137052 18 1 -0.000047419 -0.000012930 -0.000030106 19 1 0.000002407 -0.000005019 -0.000006796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483381 RMS 0.000686131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474828 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40663 # 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 -0.134961 -1.293406 1.661069 2 6 0 0.041680 0.042378 1.714180 3 6 0 0.950390 0.751410 0.795075 4 6 0 1.615086 -0.060282 -0.259208 5 6 0 1.345033 -1.509967 -0.262050 6 6 0 0.536409 -2.093347 0.644621 7 1 0 1.816746 2.646294 0.302593 8 1 0 -0.782957 -1.817566 2.362355 9 1 0 -0.455862 0.654541 2.467535 10 6 0 1.158135 2.071152 0.937641 11 6 0 2.426637 0.476659 -1.185333 12 1 0 1.828324 -2.090130 -1.049339 13 1 0 0.342435 -3.164196 0.638709 14 1 0 2.908826 -0.103263 -1.958833 15 16 0 -1.720737 0.184707 -0.591447 16 8 0 -1.145669 -0.755744 -1.471372 17 8 0 -1.937112 1.577885 -0.584590 18 1 0 2.660609 1.529909 -1.240602 19 1 0 0.674934 2.671182 1.695178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471681 1.474189 0.000000 4 C 2.875887 2.525947 1.487340 0.000000 5 C 2.436323 2.830899 2.527268 1.474626 0.000000 6 C 1.457330 2.439269 2.878656 2.472611 1.347686 7 H 4.601723 3.453088 2.140957 2.771613 4.220881 8 H 1.089240 2.135309 3.472822 3.963742 3.392707 9 H 2.132572 1.090796 2.187247 3.497846 3.921601 10 C 3.676370 2.442418 1.343578 2.486818 3.781349 11 C 4.218640 3.779391 2.485319 1.343364 2.443154 12 H 3.440286 3.921316 3.499568 2.188620 1.090863 13 H 2.184715 3.395468 3.965605 3.472776 2.133786 14 H 4.876964 4.661841 3.485678 2.136430 2.702469 15 S 3.126233 2.905562 3.062436 3.361267 3.518433 16 O 3.335086 3.492068 3.435369 3.094314 2.869653 17 O 4.066331 3.399669 3.305179 3.925249 4.517891 18 H 4.919962 4.219275 2.770360 2.141252 3.453861 19 H 4.046610 2.704068 2.138126 3.487751 4.664952 6 7 8 9 10 6 C 0.000000 7 H 4.921427 0.000000 8 H 2.183436 5.561215 0.000000 9 H 3.443618 3.717365 2.495870 0.000000 10 C 4.220836 1.080668 4.573813 2.636730 0.000000 11 C 3.677856 2.700593 5.305756 4.656596 2.942537 12 H 2.130388 4.925602 4.304966 5.011898 4.659775 13 H 1.088291 6.004028 2.459853 4.308670 5.306938 14 H 4.045587 3.723808 5.936393 5.611428 4.022755 15 S 3.436874 4.401420 3.689644 3.343355 3.766256 16 O 3.015957 4.847341 3.994557 4.240251 4.370606 17 O 4.594258 4.002505 4.641728 3.515983 3.484402 18 H 4.603725 2.083235 6.003752 4.922290 2.700947 19 H 4.880942 1.801013 4.766490 2.437637 1.080454 11 12 13 14 15 11 C 0.000000 12 H 2.639105 0.000000 13 H 4.574588 2.492186 0.000000 14 H 1.080333 2.437684 4.764756 0.000000 15 S 4.199838 4.240327 4.121299 4.835858 0.000000 16 O 3.789723 3.286842 3.530940 4.135490 1.410467 17 O 4.540473 5.277199 5.401863 5.310171 1.409897 18 H 1.080340 3.719404 5.562406 1.801311 4.628949 19 H 4.022653 5.615404 5.939555 5.102902 4.141310 16 17 18 19 16 O 0.000000 17 O 2.618890 0.000000 18 H 4.445809 4.644534 0.000000 19 H 5.008538 3.635303 3.723468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276127 0.9327094 0.8259983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3297638439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925984179952E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575237 -0.000165262 0.000400331 2 6 0.000698203 -0.000179547 0.000511381 3 6 0.000556550 -0.000152305 0.000390605 4 6 0.000649538 -0.000174535 0.000432260 5 6 0.001115938 -0.000259333 0.000808675 6 6 0.000821325 -0.000193920 0.000597174 7 1 -0.000001223 -0.000005716 -0.000004635 8 1 0.000038149 -0.000011442 0.000023775 9 1 0.000061674 -0.000015670 0.000045431 10 6 0.000194360 -0.000092756 0.000085954 11 6 0.000086397 -0.000085769 0.000067875 12 1 0.000129404 -0.000020821 0.000113298 13 1 0.000079135 -0.000016940 0.000059685 14 1 0.000008611 -0.000005974 0.000005677 15 16 -0.002071333 0.000676455 -0.001932910 16 8 -0.002285548 0.000385766 -0.001683504 17 8 -0.000626307 0.000336473 0.000104509 18 1 -0.000036676 -0.000013073 -0.000023397 19 1 0.000006566 -0.000005631 -0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285548 RMS 0.000632330 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 = 0.004186019 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71172 # 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 -0.128019 -1.295219 1.666000 2 6 0 0.049731 0.040225 1.720033 3 6 0 0.956753 0.749480 0.799551 4 6 0 1.622336 -0.062380 -0.253997 5 6 0 1.357799 -1.512967 -0.252647 6 6 0 0.546266 -2.095638 0.651696 7 1 0 1.817199 2.645777 0.302108 8 1 0 -0.777276 -1.819283 2.366142 9 1 0 -0.447747 0.652389 2.473401 10 6 0 1.160638 2.070166 0.938843 11 6 0 2.428023 0.475640 -1.184617 12 1 0 1.846732 -2.094230 -1.035611 13 1 0 0.353934 -3.166829 0.647282 14 1 0 2.910359 -0.104280 -1.958018 15 16 0 -1.730010 0.187652 -0.599889 16 8 0 -1.165614 -0.752499 -1.486326 17 8 0 -1.942684 1.581033 -0.583747 18 1 0 2.656625 1.529840 -1.243966 19 1 0 0.676102 2.670548 1.695249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471489 1.474116 0.000000 4 C 2.875765 2.525947 1.487306 0.000000 5 C 2.436448 2.831063 2.527177 1.474511 0.000000 6 C 1.457445 2.439222 2.878377 2.472315 1.347564 7 H 4.601687 3.453021 2.140972 2.771523 4.220658 8 H 1.089209 2.135221 3.472694 3.963580 3.392703 9 H 2.132440 1.090776 2.187195 3.497833 3.921747 10 C 3.676304 2.442341 1.343571 2.486721 3.781185 11 C 4.218449 3.779266 2.485266 1.343373 2.443052 12 H 3.440460 3.921567 3.499509 2.188536 1.090850 13 H 2.184718 3.395370 3.965357 3.472571 2.133748 14 H 4.876842 4.661774 3.485638 2.136457 2.702431 15 S 3.146352 2.927670 3.081035 3.379405 3.542209 16 O 3.362783 3.519406 3.462025 3.125310 2.909964 17 O 4.077645 3.413386 3.318392 3.939404 4.536039 18 H 4.919665 4.219021 2.770287 2.141252 3.453743 19 H 4.046575 2.703988 2.138116 3.487665 4.664848 6 7 8 9 10 6 C 0.000000 7 H 4.921229 0.000000 8 H 2.183451 5.561321 0.000000 9 H 3.443592 3.717269 2.495848 0.000000 10 C 4.220643 1.080662 4.573894 2.636638 0.000000 11 C 3.677570 2.700547 5.305516 4.656435 2.942424 12 H 2.130310 4.925244 4.304989 5.012157 4.659547 13 H 1.088330 6.003889 2.459674 4.308577 5.306778 14 H 4.045374 3.723705 5.936181 5.611319 4.022629 15 S 3.458513 4.408930 3.705783 3.362334 3.777222 16 O 3.050524 4.862505 4.016260 4.262450 4.388660 17 O 4.608589 4.006886 4.649964 3.527515 3.491151 18 H 4.603395 2.083338 6.003431 4.921978 2.700848 19 H 4.880818 1.800988 4.766653 2.437523 1.080456 11 12 13 14 15 11 C 0.000000 12 H 2.639002 0.000000 13 H 4.574415 2.492197 0.000000 14 H 1.080326 2.437629 4.764673 0.000000 15 S 4.208810 4.264963 4.141352 4.843838 0.000000 16 O 3.809670 3.328304 3.562344 4.154063 1.410034 17 O 4.548188 5.298245 5.415910 5.317981 1.409610 18 H 1.080334 3.719304 5.562186 1.801278 4.632372 19 H 4.022496 5.615254 5.939444 5.102738 4.149916 16 17 18 19 16 O 0.000000 17 O 2.619897 0.000000 18 H 4.458399 4.646735 0.000000 19 H 5.023106 3.638530 3.723261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256409 0.9239340 0.8198594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8463300590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959587331067E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566860 -0.000157651 0.000395041 2 6 0.000617520 -0.000157856 0.000447029 3 6 0.000497738 -0.000136550 0.000345578 4 6 0.000576601 -0.000155243 0.000382345 5 6 0.000986489 -0.000224413 0.000711718 6 6 0.000785328 -0.000182608 0.000574220 7 1 0.000004019 -0.000005886 -0.000000484 8 1 0.000040520 -0.000011597 0.000026441 9 1 0.000051589 -0.000013263 0.000037616 10 6 0.000210656 -0.000090174 0.000105342 11 6 0.000111192 -0.000087837 0.000081539 12 1 0.000111841 -0.000017874 0.000096544 13 1 0.000077773 -0.000015794 0.000058739 14 1 0.000011212 -0.000006644 0.000007518 15 16 -0.001956987 0.000609788 -0.001787203 16 8 -0.002095285 0.000373280 -0.001540434 17 8 -0.000579325 0.000298991 0.000074738 18 1 -0.000027671 -0.000012737 -0.000017767 19 1 0.000009932 -0.000005932 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095285 RMS 0.000582888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928115 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01681 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120594 -1.297098 1.671275 2 6 0 0.057530 0.038146 1.725647 3 6 0 0.962979 0.747616 0.803887 4 6 0 1.629373 -0.064399 -0.248982 5 6 0 1.370079 -1.515819 -0.243624 6 6 0 0.556495 -2.097964 0.659058 7 1 0 1.818332 2.645106 0.302182 8 1 0 -0.770746 -1.821118 2.370573 9 1 0 -0.440270 0.650375 2.478721 10 6 0 1.163536 2.069097 0.940360 11 6 0 2.429780 0.474510 -1.183644 12 1 0 1.863976 -2.098024 -1.022745 13 1 0 0.366129 -3.169548 0.656384 14 1 0 2.912350 -0.105451 -1.956859 15 16 0 -1.739561 0.190542 -0.608398 16 8 0 -1.185493 -0.749102 -1.501237 17 8 0 -1.948310 1.584111 -0.583110 18 1 0 2.653455 1.529544 -1.246752 19 1 0 0.677861 2.669769 1.695806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471305 1.474051 0.000000 4 C 2.875643 2.525939 1.487274 0.000000 5 C 2.436552 2.831187 2.527083 1.474409 0.000000 6 C 1.457539 2.439168 2.878113 2.472042 1.347460 7 H 4.601611 3.452959 2.140983 2.771445 4.220442 8 H 1.089179 2.135142 3.472564 3.963420 3.392693 9 H 2.132325 1.090756 2.187151 3.497812 3.921852 10 C 3.676207 2.442271 1.343562 2.486634 3.781019 11 C 4.218243 3.779148 2.485231 1.343379 2.442952 12 H 3.440603 3.921751 3.499436 2.188465 1.090838 13 H 2.184714 3.395270 3.965118 3.472380 2.133718 14 H 4.876693 4.661702 3.485612 2.136483 2.702390 15 S 3.167181 2.949665 3.099774 3.397630 3.565753 16 O 3.391038 3.546497 3.488508 3.156014 2.949643 17 O 4.089518 3.426917 3.331529 3.953358 4.553737 18 H 4.919364 4.218798 2.770242 2.141248 3.453629 19 H 4.046500 2.703912 2.138103 3.487586 4.664729 6 7 8 9 10 6 C 0.000000 7 H 4.921007 0.000000 8 H 2.183460 5.561360 0.000000 9 H 3.443556 3.717198 2.495834 0.000000 10 C 4.220430 1.080656 4.573918 2.636574 0.000000 11 C 3.677278 2.700562 5.305256 4.656290 2.942359 12 H 2.130251 4.924917 4.305002 5.012336 4.659324 13 H 1.088365 6.003712 2.459511 4.308480 5.306591 14 H 4.045143 3.723668 5.935939 5.611212 4.022548 15 S 3.480744 4.417312 3.722855 3.380814 3.788877 16 O 3.085583 4.878107 4.038830 4.284151 4.406991 17 O 4.623279 4.012112 4.659022 3.538482 3.498536 18 H 4.603061 2.083532 6.003093 4.921709 2.700822 19 H 4.880661 1.800964 4.766742 2.437442 1.080456 11 12 13 14 15 11 C 0.000000 12 H 2.638931 0.000000 13 H 4.574224 2.492225 0.000000 14 H 1.080319 2.437623 4.764554 0.000000 15 S 4.218406 4.288904 4.162188 4.852447 0.000000 16 O 3.829920 3.368650 3.594637 4.173032 1.409640 17 O 4.556262 5.318357 5.430493 5.326145 1.409344 18 H 1.080328 3.719235 5.561947 1.801246 4.636703 19 H 4.022389 5.615091 5.939293 5.102622 4.159309 16 17 18 19 16 O 0.000000 17 O 2.620826 0.000000 18 H 4.471522 4.649692 0.000000 19 H 5.038040 3.642648 3.723135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237471 0.9151394 0.8136687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3645315748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990423141269E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553069 -0.000148962 0.000387106 2 6 0.000552304 -0.000140170 0.000396357 3 6 0.000447942 -0.000122892 0.000308282 4 6 0.000512880 -0.000138456 0.000339310 5 6 0.000871105 -0.000194647 0.000626204 6 6 0.000743064 -0.000170441 0.000546064 7 1 0.000007720 -0.000005899 0.000002467 8 1 0.000041888 -0.000011491 0.000028294 9 1 0.000044044 -0.000011461 0.000031724 10 6 0.000220688 -0.000086519 0.000118380 11 6 0.000128690 -0.000087174 0.000090942 12 1 0.000096572 -0.000015441 0.000082026 13 1 0.000075038 -0.000014411 0.000056719 14 1 0.000012908 -0.000006907 0.000008705 15 16 -0.001849696 0.000549874 -0.001655534 16 8 -0.001913470 0.000358316 -0.001405830 17 8 -0.000537023 0.000264784 0.000047576 18 1 -0.000020249 -0.000012104 -0.000013104 19 1 0.000012525 -0.000006002 0.000004312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913470 RMS 0.000537417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705813 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32192 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112730 -1.299033 1.676880 2 6 0 0.065176 0.036123 1.731114 3 6 0 0.969110 0.745808 0.808124 4 6 0 1.636219 -0.066350 -0.244141 5 6 0 1.381881 -1.518533 -0.234972 6 6 0 0.566995 -2.100308 0.666640 7 1 0 1.820039 2.644313 0.302713 8 1 0 -0.763437 -1.823055 2.375615 9 1 0 -0.433222 0.648465 2.483671 10 6 0 1.166792 2.067962 0.942157 11 6 0 2.431870 0.473296 -1.182439 12 1 0 1.880106 -2.101539 -1.010715 13 1 0 0.378830 -3.172316 0.665883 14 1 0 2.914726 -0.106736 -1.955412 15 16 0 -1.749397 0.193376 -0.616988 16 8 0 -1.205227 -0.745567 -1.516061 17 8 0 -1.954002 1.587115 -0.582696 18 1 0 2.651042 1.529057 -1.248994 19 1 0 0.680178 2.668870 1.696810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471131 1.473994 0.000000 4 C 2.875526 2.525927 1.487245 0.000000 5 C 2.436641 2.831283 2.526988 1.474316 0.000000 6 C 1.457618 2.439112 2.877862 2.471791 1.347370 7 H 4.601511 3.452901 2.140991 2.771377 4.220233 8 H 1.089151 2.135071 3.472434 3.963267 3.392681 9 H 2.132224 1.090736 2.187114 3.497786 3.921926 10 C 3.676091 2.442207 1.343553 2.486554 3.780852 11 C 4.218038 3.779041 2.485211 1.343385 2.442858 12 H 3.440723 3.921887 3.499353 2.188404 1.090826 13 H 2.184704 3.395170 3.964891 3.472204 2.133694 14 H 4.876537 4.661633 3.485598 2.136507 2.702350 15 S 3.188698 2.971698 3.118719 3.415973 3.589076 16 O 3.419758 3.573389 3.514794 3.186366 2.988610 17 O 4.101928 3.440403 3.344661 3.967146 4.571003 18 H 4.919072 4.218602 2.770219 2.141242 3.453522 19 H 4.046400 2.703841 2.138086 3.487511 4.664602 6 7 8 9 10 6 C 0.000000 7 H 4.920771 0.000000 8 H 2.183463 5.561353 0.000000 9 H 3.443514 3.717146 2.495823 0.000000 10 C 4.220206 1.080648 4.573904 2.636528 0.000000 11 C 3.676995 2.700616 5.304994 4.656158 2.942328 12 H 2.130207 4.924612 4.305009 5.012459 4.659105 13 H 1.088397 6.003511 2.459362 4.308381 5.306385 14 H 4.044914 3.723673 5.935691 5.611110 4.022499 15 S 3.503478 4.426490 3.740827 3.399046 3.801206 16 O 3.120942 4.894022 4.062179 4.305482 4.425523 17 O 4.638249 4.018084 4.668866 3.549146 3.506528 18 H 4.602738 2.083784 6.002759 4.921475 2.700845 19 H 4.880483 1.800942 4.766780 2.437385 1.080456 11 12 13 14 15 11 C 0.000000 12 H 2.638884 0.000000 13 H 4.574031 2.492263 0.000000 14 H 1.080313 2.437648 4.764424 0.000000 15 S 4.228603 4.312186 4.183657 4.861635 0.000000 16 O 3.850377 3.407831 3.627565 4.192272 1.409279 17 O 4.564664 5.337579 5.445478 5.334604 1.409095 18 H 1.080323 3.719186 5.561710 1.801215 4.641912 19 H 4.022318 5.614919 5.939114 5.102541 4.169480 16 17 18 19 16 O 0.000000 17 O 2.621686 0.000000 18 H 4.485092 4.653359 0.000000 19 H 5.053283 3.647635 3.723069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219208 0.9063380 0.8074360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8846445325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101872798432E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535147 -0.000139517 0.000376992 2 6 0.000500453 -0.000125723 0.000357309 3 6 0.000406138 -0.000110949 0.000277805 4 6 0.000457494 -0.000123758 0.000302428 5 6 0.000768441 -0.000169311 0.000551060 6 6 0.000696333 -0.000157659 0.000514017 7 1 0.000010090 -0.000005786 0.000004413 8 1 0.000042434 -0.000011164 0.000029446 9 1 0.000038632 -0.000010124 0.000027518 10 6 0.000225193 -0.000082080 0.000126179 11 6 0.000139824 -0.000084652 0.000096820 12 1 0.000083287 -0.000013426 0.000069531 13 1 0.000071230 -0.000012922 0.000053853 14 1 0.000013815 -0.000006897 0.000009346 15 16 -0.001748728 0.000496100 -0.001536180 16 8 -0.001741153 0.000341505 -0.001280606 17 8 -0.000498838 0.000233563 0.000022916 18 1 -0.000014217 -0.000011292 -0.000009276 19 1 0.000014425 -0.000005908 0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748728 RMS 0.000495616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518490 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62702 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104465 -1.301014 1.682800 2 6 0 0.072775 0.034144 1.736531 3 6 0 0.975193 0.744044 0.812308 4 6 0 1.642896 -0.068238 -0.239445 5 6 0 1.393209 -1.521116 -0.226681 6 6 0 0.577666 -2.102651 0.674377 7 1 0 1.822202 2.643428 0.303599 8 1 0 -0.755415 -1.825079 2.381233 9 1 0 -0.426389 0.646627 2.488435 10 6 0 1.170367 2.066776 0.944199 11 6 0 2.434252 0.472017 -1.181026 12 1 0 1.895166 -2.104796 -0.999491 13 1 0 0.391847 -3.175097 0.675644 14 1 0 2.917409 -0.108103 -1.953735 15 16 0 -1.759523 0.196149 -0.625677 16 8 0 -1.224748 -0.741909 -1.530769 17 8 0 -1.959769 1.590039 -0.582521 18 1 0 2.649327 1.528412 -1.250727 19 1 0 0.683012 2.667876 1.698218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470967 1.473942 0.000000 4 C 2.875419 2.525914 1.487217 0.000000 5 C 2.436718 2.831357 2.526893 1.474233 0.000000 6 C 1.457684 2.439052 2.877625 2.471563 1.347294 7 H 4.601397 3.452847 2.140997 2.771313 4.220031 8 H 1.089123 2.135005 3.472308 3.963123 3.392668 9 H 2.132132 1.090716 2.187081 3.497757 3.921977 10 C 3.675967 2.442149 1.343543 2.486480 3.780687 11 C 4.217845 3.778947 2.485203 1.343389 2.442770 12 H 3.440825 3.921988 3.499265 2.188351 1.090815 13 H 2.184691 3.395071 3.964673 3.472043 2.133675 14 H 4.876386 4.661570 3.485592 2.136530 2.702315 15 S 3.210885 2.993925 3.137939 3.434462 3.612191 16 O 3.448864 3.600149 3.540877 3.216323 3.026799 17 O 4.114853 3.453989 3.357865 3.980801 4.587851 18 H 4.918801 4.218432 2.770212 2.141235 3.453422 19 H 4.046287 2.703776 2.138068 3.487440 4.664469 6 7 8 9 10 6 C 0.000000 7 H 4.920529 0.000000 8 H 2.183463 5.561315 0.000000 9 H 3.443467 3.717106 2.495813 0.000000 10 C 4.219978 1.080641 4.573864 2.636497 0.000000 11 C 3.676731 2.700693 5.304745 4.656039 2.942319 12 H 2.130175 4.924327 4.305011 5.012542 4.658892 13 H 1.088426 6.003296 2.459226 4.308282 5.306170 14 H 4.044699 3.723702 5.935452 5.611014 4.022471 15 S 3.526624 4.436381 3.759668 3.417290 3.814185 16 O 3.156420 4.910124 4.086232 4.326594 4.444183 17 O 4.653421 4.024692 4.679459 3.559783 3.515097 18 H 4.602437 2.084064 6.002442 4.921270 2.700899 19 H 4.880295 1.800920 4.766783 2.437347 1.080454 11 12 13 14 15 11 C 0.000000 12 H 2.638851 0.000000 13 H 4.573848 2.492306 0.000000 14 H 1.080305 2.437693 4.764300 0.000000 15 S 4.239371 4.334840 4.205607 4.871345 0.000000 16 O 3.870946 3.445807 3.660880 4.211660 1.408946 17 O 4.573358 5.355949 5.460732 5.343293 1.408860 18 H 1.080318 3.719151 5.561486 1.801186 4.647964 19 H 4.022273 5.614744 5.938919 5.102485 4.180418 16 17 18 19 16 O 0.000000 17 O 2.622482 0.000000 18 H 4.499027 4.657689 0.000000 19 H 5.068781 3.653463 3.723043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201513 0.8975403 0.8011708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4068375037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104471744009E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514387 -0.000129702 0.000365334 2 6 0.000459799 -0.000113787 0.000327871 3 6 0.000371185 -0.000100418 0.000253136 4 6 0.000409411 -0.000110810 0.000270929 5 6 0.000677105 -0.000147687 0.000485102 6 6 0.000646889 -0.000144590 0.000479464 7 1 0.000011364 -0.000005568 0.000005549 8 1 0.000042345 -0.000010667 0.000030037 9 1 0.000034945 -0.000009115 0.000024734 10 6 0.000225097 -0.000077106 0.000129808 11 6 0.000145688 -0.000080943 0.000099933 12 1 0.000071710 -0.000011752 0.000058820 13 1 0.000066640 -0.000011446 0.000050374 14 1 0.000014070 -0.000006705 0.000009553 15 16 -0.001653396 0.000447805 -0.001427709 16 8 -0.001579328 0.000323444 -0.001165439 17 8 -0.000464263 0.000205132 0.000000708 18 1 -0.000009371 -0.000010391 -0.000006156 19 1 0.000015722 -0.000005696 0.000007953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653396 RMS 0.000457244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361260 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93213 # 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 -0.095834 -1.303027 1.689025 2 6 0 0.080427 0.032193 1.741990 3 6 0 0.981274 0.742317 0.816483 4 6 0 1.649425 -0.070071 -0.234868 5 6 0 1.404069 -1.523578 -0.218741 6 6 0 0.588413 -2.104976 0.682205 7 1 0 1.824704 2.642483 0.304741 8 1 0 -0.746739 -1.827171 2.387400 9 1 0 -0.419557 0.644829 2.493194 10 6 0 1.174221 2.065555 0.946453 11 6 0 2.436886 0.470690 -1.179424 12 1 0 1.909193 -2.107818 -0.989044 13 1 0 0.405000 -3.177857 0.685539 14 1 0 2.920318 -0.109523 -1.951881 15 16 0 -1.769941 0.198859 -0.634478 16 8 0 -1.243998 -0.738143 -1.545344 17 8 0 -1.965622 1.592877 -0.582599 18 1 0 2.648252 1.527637 -1.251983 19 1 0 0.686320 2.666808 1.699992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470814 1.473895 0.000000 4 C 2.875322 2.525902 1.487192 0.000000 5 C 2.436785 2.831416 2.526801 1.474158 0.000000 6 C 1.457739 2.438992 2.877403 2.471357 1.347227 7 H 4.601277 3.452796 2.141000 2.771254 4.219837 8 H 1.089097 2.134945 3.472186 3.962990 3.392656 9 H 2.132048 1.090695 2.187051 3.497726 3.922013 10 C 3.675840 2.442095 1.343532 2.486410 3.780527 11 C 4.217670 3.778868 2.485203 1.343393 2.442688 12 H 3.440912 3.922063 3.499176 2.188304 1.090804 13 H 2.184675 3.394975 3.964468 3.471898 2.133659 14 H 4.876251 4.661518 3.485594 2.136553 2.702283 15 S 3.233722 3.016495 3.157501 3.453125 3.635102 16 O 3.478292 3.626856 3.566767 3.245854 3.064155 17 O 4.128273 3.467819 3.371213 3.994355 4.604291 18 H 4.918556 4.218288 2.770215 2.141225 3.453330 19 H 4.046168 2.703714 2.138049 3.487372 4.664337 6 7 8 9 10 6 C 0.000000 7 H 4.920290 0.000000 8 H 2.183460 5.561258 0.000000 9 H 3.443416 3.717076 2.495801 0.000000 10 C 4.219754 1.080633 4.573809 2.636474 0.000000 11 C 3.676489 2.700777 5.304514 4.655933 2.942324 12 H 2.130150 4.924061 4.305010 5.012597 4.658688 13 H 1.088451 6.003076 2.459103 4.308183 5.305954 14 H 4.044505 3.723741 5.935232 5.610927 4.022457 15 S 3.550091 4.446897 3.779350 3.435805 3.827791 16 O 3.191854 4.926294 4.110927 4.347655 4.462909 17 O 4.668719 4.031825 4.690767 3.570660 3.524208 18 H 4.602161 2.084347 6.002150 4.921092 2.700971 19 H 4.880103 1.800899 4.766763 2.437321 1.080451 11 12 13 14 15 11 C 0.000000 12 H 2.638827 0.000000 13 H 4.573679 2.492350 0.000000 14 H 1.080297 2.437747 4.764187 0.000000 15 S 4.250676 4.356891 4.227886 4.881514 0.000000 16 O 3.891540 3.482541 3.694352 4.231072 1.408640 17 O 4.582312 5.373502 5.476123 5.352150 1.408640 18 H 1.080313 3.719123 5.561280 1.801158 4.654824 19 H 4.022246 5.614570 5.938718 5.102445 4.192105 16 17 18 19 16 O 0.000000 17 O 2.623218 0.000000 18 H 4.513250 4.662635 0.000000 19 H 5.084489 3.660103 3.723043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184278 0.8887556 0.7948821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9312136758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859152831E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-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 0.000491982 -0.000119876 0.000352803 2 6 0.000428264 -0.000103732 0.000306135 3 6 0.000341914 -0.000091052 0.000233279 4 6 0.000367574 -0.000099332 0.000244033 5 6 0.000595731 -0.000129143 0.000427152 6 6 0.000596338 -0.000131565 0.000443745 7 1 0.000011771 -0.000005279 0.000006062 8 1 0.000041803 -0.000010058 0.000030206 9 1 0.000032591 -0.000008321 0.000023099 10 6 0.000221371 -0.000071781 0.000130254 11 6 0.000147399 -0.000076530 0.000100975 12 1 0.000061578 -0.000010351 0.000049641 13 1 0.000061550 -0.000010071 0.000046513 14 1 0.000013820 -0.000006404 0.000009437 15 16 -0.001563027 0.000404375 -0.001328983 16 8 -0.001428818 0.000304696 -0.001060657 17 8 -0.000432866 0.000179284 -0.000019080 18 1 -0.000005502 -0.000009455 -0.000003618 19 1 0.000016528 -0.000005404 0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563027 RMS 0.000422100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230531 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23724 # 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 -0.086865 -1.305061 1.695548 2 6 0 0.088230 0.030259 1.747583 3 6 0 0.987394 0.740622 0.820690 4 6 0 1.655823 -0.071853 -0.230385 5 6 0 1.414456 -1.525921 -0.211143 6 6 0 0.599149 -2.107265 0.690066 7 1 0 1.827431 2.641507 0.306045 8 1 0 -0.737456 -1.829314 2.394094 9 1 0 -0.412527 0.643044 2.498119 10 6 0 1.178314 2.064316 0.948887 11 6 0 2.439733 0.469329 -1.177654 12 1 0 1.922208 -2.110620 -0.979354 13 1 0 0.418121 -3.180566 0.695448 14 1 0 2.923376 -0.110976 -1.949899 15 16 0 -1.780646 0.201501 -0.643404 16 8 0 -1.262926 -0.734284 -1.559777 17 8 0 -1.971567 1.595623 -0.582944 18 1 0 2.647766 1.526752 -1.252791 19 1 0 0.690061 2.665689 1.702098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470673 1.473852 0.000000 4 C 2.875236 2.525892 1.487169 0.000000 5 C 2.436845 2.831463 2.526713 1.474091 0.000000 6 C 1.457786 2.438932 2.877196 2.471172 1.347169 7 H 4.601158 3.452748 2.141002 2.771196 4.219656 8 H 1.089071 2.134888 3.472070 3.962870 3.392644 9 H 2.131969 1.090673 2.187022 3.497697 3.922038 10 C 3.675715 2.442045 1.343522 2.486345 3.780375 11 C 4.217517 3.778804 2.485211 1.343396 2.442613 12 H 3.440988 3.922120 3.499088 2.188262 1.090795 13 H 2.184657 3.394880 3.964274 3.471767 2.133645 14 H 4.876133 4.661478 3.485601 2.136575 2.702255 15 S 3.257195 3.039546 3.177462 3.471977 3.657802 16 O 3.507997 3.653598 3.592479 3.274934 3.100625 17 O 4.142172 3.482023 3.384769 4.007833 4.620327 18 H 4.918340 4.218170 2.770228 2.141215 3.453244 19 H 4.046049 2.703656 2.138029 3.487308 4.664208 6 7 8 9 10 6 C 0.000000 7 H 4.920060 0.000000 8 H 2.183455 5.561190 0.000000 9 H 3.443362 3.717050 2.495787 0.000000 10 C 4.219539 1.080625 4.573745 2.636457 0.000000 11 C 3.676271 2.700859 5.304307 4.655843 2.942336 12 H 2.130132 4.923815 4.305008 5.012632 4.658496 13 H 1.088474 6.002860 2.458991 4.308084 5.305743 14 H 4.044332 3.723780 5.935036 5.610852 4.022449 15 S 3.573789 4.457948 3.799848 3.454834 3.841993 16 O 3.227103 4.942424 4.136218 4.368836 4.481652 17 O 4.684070 4.039376 4.702763 3.582033 3.533826 18 H 4.601913 2.084610 6.001889 4.920941 2.701047 19 H 4.879914 1.800877 4.766730 2.437302 1.080447 11 12 13 14 15 11 C 0.000000 12 H 2.638805 0.000000 13 H 4.573528 2.492393 0.000000 14 H 1.080289 2.437801 4.764090 0.000000 15 S 4.262483 4.378344 4.250350 4.892075 0.000000 16 O 3.912082 3.517992 3.727768 4.250392 1.408356 17 O 4.591490 5.390256 5.491527 5.361111 1.408432 18 H 1.080309 3.719096 5.561096 1.801130 4.662454 19 H 4.022229 5.614401 5.938517 5.102415 4.204521 16 17 18 19 16 O 0.000000 17 O 2.623897 0.000000 18 H 4.527696 4.668155 0.000000 19 H 5.100372 3.667523 3.723057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167395 0.8799931 0.7885794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4578575131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109053809601E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468972 -0.000110346 0.000339995 2 6 0.000403926 -0.000095050 0.000290387 3 6 0.000317225 -0.000082652 0.000217289 4 6 0.000330954 -0.000089073 0.000221003 5 6 0.000523027 -0.000113152 0.000376113 6 6 0.000546050 -0.000118867 0.000408040 7 1 0.000011518 -0.000004945 0.000006117 8 1 0.000040971 -0.000009387 0.000030078 9 1 0.000031234 -0.000007663 0.000022348 10 6 0.000214945 -0.000066285 0.000128391 11 6 0.000146009 -0.000071768 0.000100553 12 1 0.000052667 -0.000009167 0.000041758 13 1 0.000056211 -0.000008851 0.000042479 14 1 0.000013200 -0.000006041 0.000009092 15 16 -0.001476993 0.000365260 -0.001239095 16 8 -0.001290185 0.000285744 -0.000966247 17 8 -0.000404285 0.000155821 -0.000036451 18 1 -0.000002407 -0.000008519 -0.000001540 19 1 0.000016958 -0.000005060 0.000009688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476993 RMS 0.000389996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124584 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54235 # 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 -0.077580 -1.307106 1.702367 2 6 0 0.096270 0.028335 1.753391 3 6 0 0.993588 0.738953 0.824969 4 6 0 1.662099 -0.073586 -0.225973 5 6 0 1.424358 -1.528150 -0.203886 6 6 0 0.609790 -2.109504 0.697910 7 1 0 1.830278 2.640529 0.307427 8 1 0 -0.727597 -1.831494 2.401306 9 1 0 -0.405118 0.641248 2.503369 10 6 0 1.182607 2.063072 0.951476 11 6 0 2.442758 0.467945 -1.175730 12 1 0 1.934214 -2.113217 -0.970410 13 1 0 0.431057 -3.183198 0.705266 14 1 0 2.926513 -0.112442 -1.947830 15 16 0 -1.791629 0.204070 -0.652463 16 8 0 -1.281491 -0.730344 -1.574069 17 8 0 -1.977608 1.598269 -0.583565 18 1 0 2.647830 1.525776 -1.253168 19 1 0 0.694199 2.664535 1.704506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470543 1.473813 0.000000 4 C 2.875161 2.525885 1.487147 0.000000 5 C 2.436900 2.831502 2.526631 1.474030 0.000000 6 C 1.457825 2.438873 2.877004 2.471007 1.347119 7 H 4.601043 3.452702 2.141003 2.771141 4.219491 8 H 1.089046 2.134833 3.471961 3.962762 3.392633 9 H 2.131893 1.090651 2.186996 3.497669 3.922054 10 C 3.675596 2.441997 1.343512 2.486285 3.780236 11 C 4.217387 3.778758 2.485223 1.343399 2.442543 12 H 3.441056 3.922165 3.499004 2.188224 1.090786 13 H 2.184638 3.394789 3.964093 3.471650 2.133632 14 H 4.876037 4.661452 3.485611 2.136596 2.702228 15 S 3.281286 3.063198 3.197864 3.491021 3.680269 16 O 3.537950 3.680464 3.618038 3.303546 3.136162 17 O 4.156536 3.496716 3.398587 4.021249 4.635950 18 H 4.918157 4.218079 2.770246 2.141204 3.453164 19 H 4.045934 2.703601 2.138010 3.487247 4.664087 6 7 8 9 10 6 C 0.000000 7 H 4.919846 0.000000 8 H 2.183450 5.561119 0.000000 9 H 3.443306 3.717026 2.495769 0.000000 10 C 4.219337 1.080617 4.573678 2.636442 0.000000 11 C 3.676077 2.700927 5.304126 4.655771 2.942349 12 H 2.130118 4.923593 4.305005 5.012653 4.658320 13 H 1.088493 6.002657 2.458890 4.307987 5.305544 14 H 4.044181 3.723811 5.934867 5.610792 4.022443 15 S 3.597631 4.469444 3.821150 3.474596 3.856759 16 O 3.262042 4.958419 4.162083 4.390307 4.500370 17 O 4.699403 4.047242 4.715427 3.594131 3.543918 18 H 4.601692 2.084832 6.001662 4.920819 2.701115 19 H 4.879735 1.800856 4.766688 2.437288 1.080442 11 12 13 14 15 11 C 0.000000 12 H 2.638782 0.000000 13 H 4.573393 2.492434 0.000000 14 H 1.080281 2.437849 4.764006 0.000000 15 S 4.274748 4.399183 4.272861 4.902960 0.000000 16 O 3.932505 3.552112 3.760941 4.269519 1.408094 17 O 4.600862 5.406212 5.506830 5.370117 1.408235 18 H 1.080304 3.719068 5.560933 1.801104 4.670819 19 H 4.022217 5.614243 5.938325 5.102391 4.217645 16 17 18 19 16 O 0.000000 17 O 2.624522 0.000000 18 H 4.542314 4.674217 0.000000 19 H 5.116406 3.675697 3.723075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150757 0.8712626 0.7822726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9868781033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111073439753E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446219 -0.000101325 0.000327442 2 6 0.000385072 -0.000087363 0.000279084 3 6 0.000296104 -0.000075061 0.000204309 4 6 0.000298645 -0.000079846 0.000201183 5 6 0.000457866 -0.000099272 0.000331023 6 6 0.000497121 -0.000106713 0.000373297 7 1 0.000010793 -0.000004600 0.000005872 8 1 0.000039987 -0.000008692 0.000029757 9 1 0.000030600 -0.000007088 0.000022228 10 6 0.000206661 -0.000060772 0.000124953 11 6 0.000142446 -0.000066890 0.000099167 12 1 0.000044773 -0.000008154 0.000034965 13 1 0.000050820 -0.000007799 0.000038432 14 1 0.000012335 -0.000005650 0.000008612 15 16 -0.001394694 0.000329961 -0.001157198 16 8 -0.001163706 0.000267014 -0.000881928 17 8 -0.000378221 0.000134543 -0.000051464 18 1 0.000000074 -0.000007604 0.000000168 19 1 0.000017105 -0.000004688 0.000010097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394694 RMS 0.000360741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003047987 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84746 # 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 -0.067992 -1.309150 1.709486 2 6 0 0.104621 0.026415 1.759487 3 6 0 0.999882 0.737310 0.829349 4 6 0 1.668258 -0.075272 -0.221618 5 6 0 1.433755 -1.530266 -0.196973 6 6 0 0.620266 -2.111679 0.705693 7 1 0 1.833150 2.639572 0.308816 8 1 0 -0.717184 -1.833696 2.409036 9 1 0 -0.397172 0.639424 2.509082 10 6 0 1.187067 2.061838 0.954197 11 6 0 2.445930 0.466549 -1.173662 12 1 0 1.945195 -2.115615 -0.962211 13 1 0 0.443677 -3.185731 0.714901 14 1 0 2.929665 -0.113908 -1.945709 15 16 0 -1.802869 0.206560 -0.661662 16 8 0 -1.299662 -0.726338 -1.588230 17 8 0 -1.983748 1.600807 -0.584465 18 1 0 2.648414 1.524724 -1.253128 19 1 0 0.698700 2.663365 1.707194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470424 1.473777 0.000000 4 C 2.875097 2.525882 1.487128 0.000000 5 C 2.436949 2.831534 2.526555 1.473976 0.000000 6 C 1.457859 2.438815 2.876828 2.470859 1.347075 7 H 4.600938 3.452658 2.141003 2.771088 4.219346 8 H 1.089022 2.134781 3.471858 3.962667 3.392623 9 H 2.131820 1.090628 2.186971 3.497644 3.922063 10 C 3.675486 2.441952 1.343503 2.486228 3.780113 11 C 4.217281 3.778731 2.485241 1.343403 2.442476 12 H 3.441115 3.922199 3.498927 2.188189 1.090777 13 H 2.184619 3.394702 3.963927 3.471544 2.133620 14 H 4.875962 4.661442 3.485625 2.136616 2.702202 15 S 3.305982 3.087545 3.218729 3.510241 3.702463 16 O 3.568139 3.707542 3.643468 3.331677 3.170720 17 O 4.171353 3.511996 3.412704 4.034607 4.651139 18 H 4.918006 4.218016 2.770269 2.141193 3.453089 19 H 4.045826 2.703548 2.137992 3.487190 4.663979 6 7 8 9 10 6 C 0.000000 7 H 4.919653 0.000000 8 H 2.183443 5.561048 0.000000 9 H 3.443249 3.717001 2.495745 0.000000 10 C 4.219154 1.080609 4.573611 2.636426 0.000000 11 C 3.675906 2.700975 5.303974 4.655719 2.942357 12 H 2.130107 4.923400 4.305002 5.012664 4.658164 13 H 1.088511 6.002474 2.458798 4.307891 5.305363 14 H 4.044050 3.723826 5.934727 5.610750 4.022434 15 S 3.621529 4.481295 3.843247 3.495279 3.872049 16 O 3.296570 4.974198 4.188515 4.412229 4.519036 17 O 4.714653 4.055329 4.728747 3.607148 3.554448 18 H 4.601498 2.084996 6.001473 4.920729 2.701168 19 H 4.879570 1.800834 4.766642 2.437272 1.080436 11 12 13 14 15 11 C 0.000000 12 H 2.638754 0.000000 13 H 4.573274 2.492470 0.000000 14 H 1.080272 2.437885 4.763935 0.000000 15 S 4.287427 4.419368 4.295292 4.914097 0.000000 16 O 3.952760 3.584842 3.793713 4.288364 1.407851 17 O 4.610395 5.421355 5.521929 5.379113 1.408049 18 H 1.080300 3.719035 5.560790 1.801079 4.679882 19 H 4.022206 5.614101 5.938149 5.102367 4.231455 16 17 18 19 16 O 0.000000 17 O 2.625095 0.000000 18 H 4.557069 4.680793 0.000000 19 H 5.132579 3.684598 3.723089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134265 0.8625747 0.7759727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5184394137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112934721071E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424298 -0.000092932 0.000315450 2 6 0.000370266 -0.000080417 0.000270963 3 6 0.000277715 -0.000068158 0.000193625 4 6 0.000269864 -0.000071519 0.000183988 5 6 0.000399250 -0.000087150 0.000291054 6 6 0.000450391 -0.000095236 0.000340240 7 1 0.000009736 -0.000004275 0.000005452 8 1 0.000038964 -0.000008002 0.000029317 9 1 0.000030463 -0.000006575 0.000022506 10 6 0.000197194 -0.000055365 0.000120518 11 6 0.000137473 -0.000062056 0.000097198 12 1 0.000037728 -0.000007267 0.000029096 13 1 0.000045549 -0.000006914 0.000034515 14 1 0.000011328 -0.000005247 0.000008067 15 16 -0.001315593 0.000298015 -0.001082532 16 8 -0.001049343 0.000248843 -0.000807146 17 8 -0.000354419 0.000115289 -0.000064195 18 1 0.000002082 -0.000006728 0.000001588 19 1 0.000017054 -0.000004307 0.000010298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315593 RMS 0.000334131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006435 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15256 # 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 -0.058114 -1.311187 1.716910 2 6 0 0.113344 0.024496 1.765930 3 6 0 1.006292 0.735694 0.833856 4 6 0 1.674296 -0.076910 -0.217307 5 6 0 1.442619 -1.532266 -0.190409 6 6 0 0.630512 -2.113779 0.713378 7 1 0 1.835964 2.638657 0.310150 8 1 0 -0.706224 -1.835911 2.417291 9 1 0 -0.388558 0.637561 2.515373 10 6 0 1.191659 2.060626 0.957029 11 6 0 2.449223 0.465150 -1.171457 12 1 0 1.955122 -2.117822 -0.954767 13 1 0 0.455866 -3.188148 0.724280 14 1 0 2.932780 -0.115363 -1.943562 15 16 0 -1.814336 0.208966 -0.671002 16 8 0 -1.317421 -0.722281 -1.602276 17 8 0 -1.989988 1.603228 -0.585648 18 1 0 2.649495 1.523608 -1.252674 19 1 0 0.703536 2.662193 1.710142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470317 1.473745 0.000000 4 C 2.875044 2.525883 1.487111 0.000000 5 C 2.436994 2.831562 2.526488 1.473927 0.000000 6 C 1.457887 2.438759 2.876668 2.470728 1.347036 7 H 4.600844 3.452616 2.141002 2.771037 4.219227 8 H 1.088998 2.134731 3.471762 3.962584 3.392614 9 H 2.131749 1.090605 2.186947 3.497624 3.922068 10 C 3.675387 2.441907 1.343495 2.486175 3.780009 11 C 4.217200 3.778724 2.485261 1.343407 2.442412 12 H 3.441168 3.922227 3.498857 2.188157 1.090769 13 H 2.184600 3.394619 3.963775 3.471450 2.133608 14 H 4.875910 4.661450 3.485642 2.136636 2.702173 15 S 3.331262 3.112655 3.240059 3.529606 3.724327 16 O 3.598563 3.734913 3.668797 3.359317 3.204257 17 O 4.186613 3.527935 3.427142 4.047902 4.665868 18 H 4.917890 4.217983 2.770295 2.141181 3.453017 19 H 4.045726 2.703495 2.137975 3.487136 4.663885 6 7 8 9 10 6 C 0.000000 7 H 4.919487 0.000000 8 H 2.183436 5.560982 0.000000 9 H 3.443190 3.716973 2.495715 0.000000 10 C 4.218994 1.080602 4.573547 2.636406 0.000000 11 C 3.675757 2.700995 5.303852 4.655689 2.942357 12 H 2.130098 4.923241 4.304999 5.012668 4.658033 13 H 1.088527 6.002319 2.458717 4.307797 5.305205 14 H 4.043938 3.723821 5.934617 5.610729 4.022419 15 S 3.645398 4.493412 3.866134 3.517033 3.887819 16 O 3.330609 4.989700 4.215525 4.434747 4.537631 17 O 4.729759 4.063554 4.742718 3.621246 3.565381 18 H 4.601330 2.085087 6.001323 4.920674 2.701197 19 H 4.879424 1.800812 4.766595 2.437253 1.080428 11 12 13 14 15 11 C 0.000000 12 H 2.638718 0.000000 13 H 4.573170 2.492502 0.000000 14 H 1.080263 2.437903 4.763874 0.000000 15 S 4.300467 4.438837 4.317524 4.925414 0.000000 16 O 3.972808 3.616122 3.825952 4.306859 1.407627 17 O 4.620063 5.435656 5.536732 5.388054 1.407873 18 H 1.080296 3.718994 5.560666 1.801055 4.689608 19 H 4.022192 5.613978 5.937993 5.102342 4.245922 16 17 18 19 16 O 0.000000 17 O 2.625618 0.000000 18 H 4.571943 4.687864 0.000000 19 H 5.148887 3.694202 3.723092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117829 0.8539416 0.7696911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527764289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114653198922E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403601 -0.000085226 0.000304184 2 6 0.000358321 -0.000074041 0.000264961 3 6 0.000261384 -0.000061848 0.000184656 4 6 0.000243990 -0.000063982 0.000168947 5 6 0.000346378 -0.000076519 0.000255542 6 6 0.000406405 -0.000084507 0.000309344 7 1 0.000008455 -0.000003997 0.000004957 8 1 0.000037970 -0.000007333 0.000028794 9 1 0.000030655 -0.000006123 0.000022985 10 6 0.000187061 -0.000050165 0.000115507 11 6 0.000131670 -0.000057367 0.000094907 12 1 0.000031394 -0.000006462 0.000024025 13 1 0.000040506 -0.000006164 0.000030818 14 1 0.000010249 -0.000004841 0.000007505 15 16 -0.001239165 0.000269008 -0.001014312 16 8 -0.000946798 0.000231508 -0.000741179 17 8 -0.000332680 0.000097897 -0.000074773 18 1 0.000003730 -0.000005907 0.000002782 19 1 0.000016874 -0.000003932 0.000010349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239165 RMS 0.000309940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003010917 at pt 95 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45767 # 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 -0.047950 -1.313206 1.724648 2 6 0 0.122482 0.022576 1.772767 3 6 0 1.012828 0.734107 0.838506 4 6 0 1.680203 -0.078496 -0.213035 5 6 0 1.450919 -1.534150 -0.184205 6 6 0 0.640473 -2.115793 0.720938 7 1 0 1.838648 2.637800 0.311381 8 1 0 -0.694720 -1.838129 2.426085 9 1 0 -0.379176 0.635650 2.522333 10 6 0 1.196353 2.059447 0.959958 11 6 0 2.452613 0.463755 -1.169121 12 1 0 1.963958 -2.119838 -0.948092 13 1 0 0.467532 -3.190436 0.733346 14 1 0 2.935815 -0.116795 -1.941407 15 16 0 -1.825992 0.211280 -0.680481 16 8 0 -1.334757 -0.718186 -1.616225 17 8 0 -1.996325 1.605521 -0.587111 18 1 0 2.651062 1.522439 -1.251808 19 1 0 0.708682 2.661031 1.713337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470220 1.473714 0.000000 4 C 2.875002 2.525890 1.487095 0.000000 5 C 2.437036 2.831586 2.526430 1.473883 0.000000 6 C 1.457911 2.438705 2.876525 2.470612 1.347002 7 H 4.600764 3.452574 2.141002 2.770989 4.219135 8 H 1.088976 2.134682 3.471674 3.962514 3.392607 9 H 2.131679 1.090582 2.186925 3.497611 3.922069 10 C 3.675300 2.441864 1.343487 2.486125 3.779927 11 C 4.217144 3.778737 2.485284 1.343411 2.442350 12 H 3.441216 3.922250 3.498797 2.188128 1.090762 13 H 2.184581 3.394541 3.963640 3.471366 2.133597 14 H 4.875881 4.661476 3.485661 2.136656 2.702141 15 S 3.357102 3.138565 3.261835 3.549068 3.745793 16 O 3.629236 3.762651 3.694051 3.386463 3.236738 17 O 4.202304 3.544585 3.441910 4.061121 4.680102 18 H 4.917809 4.217980 2.770324 2.141170 3.452949 19 H 4.045637 2.703443 2.137959 3.487086 4.663810 6 7 8 9 10 6 C 0.000000 7 H 4.919350 0.000000 8 H 2.183429 5.560923 0.000000 9 H 3.443130 3.716941 2.495679 0.000000 10 C 4.218857 1.080596 4.573487 2.636380 0.000000 11 C 3.675628 2.700983 5.303761 4.655685 2.942345 12 H 2.130091 4.923119 4.304996 5.012668 4.657928 13 H 1.088541 6.002195 2.458644 4.307705 5.305073 14 H 4.043843 3.723792 5.934539 5.610732 4.022397 15 S 3.669154 4.505705 3.889808 3.539969 3.904014 16 O 3.364100 5.004878 4.243134 4.457989 4.556147 17 O 4.744668 4.071843 4.757336 3.636545 3.576683 18 H 4.601187 2.085092 6.001214 4.920658 2.701197 19 H 4.879298 1.800790 4.766548 2.437227 1.080420 11 12 13 14 15 11 C 0.000000 12 H 2.638672 0.000000 13 H 4.573078 2.492529 0.000000 14 H 1.080254 2.437901 4.763821 0.000000 15 S 4.313812 4.457516 4.339450 4.936838 0.000000 16 O 3.992626 3.645895 3.857557 4.324951 1.407421 17 O 4.629840 5.449078 5.551162 5.396897 1.407707 18 H 1.080292 3.718943 5.560560 1.801033 4.699954 19 H 4.022173 5.613878 5.937862 5.102312 4.261011 16 17 18 19 16 O 0.000000 17 O 2.626092 0.000000 18 H 4.586933 4.695415 0.000000 19 H 5.165339 3.704487 3.723079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101376 0.8453760 0.7634399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901908794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116243157790E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384296 -0.000078227 0.000293652 2 6 0.000348287 -0.000068125 0.000260232 3 6 0.000246558 -0.000056055 0.000176913 4 6 0.000220545 -0.000057164 0.000155678 5 6 0.000298596 -0.000067153 0.000223949 6 6 0.000365478 -0.000074533 0.000280875 7 1 0.000007035 -0.000003787 0.000004469 8 1 0.000037061 -0.000006694 0.000028206 9 1 0.000031051 -0.000005739 0.000023497 10 6 0.000176652 -0.000045260 0.000110229 11 6 0.000125457 -0.000052886 0.000092464 12 1 0.000025661 -0.000005703 0.000019664 13 1 0.000035770 -0.000005516 0.000027399 14 1 0.000009159 -0.000004437 0.000006970 15 16 -0.001164949 0.000242555 -0.000951732 16 8 -0.000855521 0.000215202 -0.000683179 17 8 -0.000312829 0.000082251 -0.000083355 18 1 0.000005088 -0.000005156 0.000003787 19 1 0.000016605 -0.000003573 0.000010280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164949 RMS 0.000287923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067163 at pt 95 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76277 # 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 -0.037509 -1.315203 1.732706 2 6 0 0.132067 0.020659 1.780030 3 6 0 1.019488 0.732551 0.843310 4 6 0 1.685968 -0.080028 -0.208797 5 6 0 1.458624 -1.535914 -0.178369 6 6 0 0.650106 -2.117714 0.728351 7 1 0 1.841143 2.637015 0.312472 8 1 0 -0.682668 -1.840342 2.435429 9 1 0 -0.368949 0.633690 2.530027 10 6 0 1.201121 2.058309 0.962969 11 6 0 2.456082 0.462370 -1.166656 12 1 0 1.971660 -2.121667 -0.942200 13 1 0 0.478600 -3.192584 0.742056 14 1 0 2.938736 -0.118200 -1.939258 15 16 0 -1.837789 0.213498 -0.690090 16 8 0 -1.351676 -0.714065 -1.630102 17 8 0 -2.002758 1.607677 -0.588847 18 1 0 2.653103 1.521224 -1.250528 19 1 0 0.714113 2.659889 1.716766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470134 1.473687 0.000000 4 C 2.874971 2.525902 1.487081 0.000000 5 C 2.437074 2.831608 2.526382 1.473844 0.000000 6 C 1.457932 2.438654 2.876400 2.470510 1.346972 7 H 4.600698 3.452534 2.141001 2.770943 4.219074 8 H 1.088954 2.134634 3.471593 3.962457 3.392601 9 H 2.131609 1.090559 2.186903 3.497604 3.922068 10 C 3.675225 2.441820 1.343481 2.486080 3.779867 11 C 4.217115 3.778772 2.485310 1.343416 2.442289 12 H 3.441259 3.922270 3.498748 2.188102 1.090756 13 H 2.184563 3.394467 3.963522 3.471292 2.133585 14 H 4.875876 4.661521 3.485681 2.136675 2.702106 15 S 3.383470 3.165282 3.284016 3.568566 3.766781 16 O 3.660175 3.790820 3.719259 3.413120 3.268142 17 O 4.218417 3.561978 3.457006 4.074246 4.693807 18 H 4.917763 4.218010 2.770354 2.141159 3.452883 19 H 4.045559 2.703390 2.137945 3.487039 4.663754 6 7 8 9 10 6 C 0.000000 7 H 4.919246 0.000000 8 H 2.183422 5.560872 0.000000 9 H 3.443071 3.716903 2.495637 0.000000 10 C 4.218748 1.080590 4.573432 2.636349 0.000000 11 C 3.675519 2.700935 5.303701 4.655708 2.942320 12 H 2.130085 4.923037 4.304994 5.012664 4.657853 13 H 1.088553 6.002108 2.458579 4.307616 5.304971 14 H 4.043764 3.723735 5.934494 5.610760 4.022364 15 S 3.692715 4.518086 3.914260 3.564156 3.920575 16 O 3.397008 5.019703 4.271372 4.482061 4.574587 17 O 4.759332 4.080133 4.772601 3.653130 3.588320 18 H 4.601069 2.085003 6.001147 4.920683 2.701162 19 H 4.879196 1.800767 4.766503 2.437191 1.080410 11 12 13 14 15 11 C 0.000000 12 H 2.638615 0.000000 13 H 4.572998 2.492551 0.000000 14 H 1.080245 2.437876 4.763775 0.000000 15 S 4.327399 4.475316 4.360974 4.948296 0.000000 16 O 4.012206 3.674114 3.888457 4.342610 1.407232 17 O 4.639703 5.461581 5.565155 5.405610 1.407552 18 H 1.080289 3.718882 5.560471 1.801012 4.710875 19 H 4.022147 5.613804 5.937758 5.102277 4.276680 16 17 18 19 16 O 0.000000 17 O 2.626520 0.000000 18 H 4.602047 4.703438 0.000000 19 H 5.181947 3.715426 3.723047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084850 0.8368915 0.7572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1310376238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117717494977E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366378 -0.000071902 0.000283728 2 6 0.000339421 -0.000062618 0.000256109 3 6 0.000232854 -0.000050735 0.000170048 4 6 0.000199171 -0.000051018 0.000143872 5 6 0.000255401 -0.000058889 0.000195855 6 6 0.000327728 -0.000065286 0.000254916 7 1 0.000005534 -0.000003661 0.000004042 8 1 0.000036254 -0.000006088 0.000027545 9 1 0.000031560 -0.000005436 0.000023917 10 6 0.000166193 -0.000040681 0.000104860 11 6 0.000119101 -0.000048642 0.000089953 12 1 0.000020442 -0.000004950 0.000015953 13 1 0.000031380 -0.000004931 0.000024295 14 1 0.000008092 -0.000004034 0.000006481 15 16 -0.001092494 0.000218311 -0.000893986 16 8 -0.000774791 0.000200065 -0.000632219 17 8 -0.000294725 0.000068229 -0.000090125 18 1 0.000006214 -0.000004494 0.000004642 19 1 0.000016287 -0.000003239 0.000010115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092494 RMS 0.000267826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182506 at pt 143 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06787 # 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 -0.026794 -1.317171 1.741088 2 6 0 0.142114 0.018745 1.787739 3 6 0 1.026267 0.731032 0.848272 4 6 0 1.691574 -0.081503 -0.204594 5 6 0 1.465706 -1.537557 -0.172908 6 6 0 0.659375 -2.119537 0.735604 7 1 0 1.843398 2.636312 0.313395 8 1 0 -0.670064 -1.842546 2.445333 9 1 0 -0.357830 0.631679 2.538499 10 6 0 1.205937 2.057220 0.966050 11 6 0 2.459613 0.461001 -1.164065 12 1 0 1.978194 -2.123307 -0.937102 13 1 0 0.489016 -3.194586 0.750383 14 1 0 2.941518 -0.119569 -1.937122 15 16 0 -1.849671 0.215615 -0.699815 16 8 0 -1.368191 -0.709929 -1.643936 17 8 0 -2.009286 1.609688 -0.590848 18 1 0 2.655609 1.519970 -1.248834 19 1 0 0.719807 2.658776 1.720419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470059 1.473661 0.000000 4 C 2.874951 2.525919 1.487069 0.000000 5 C 2.437110 2.831626 2.526343 1.473809 0.000000 6 C 1.457949 2.438605 2.876290 2.470422 1.346946 7 H 4.600647 3.452494 2.141002 2.770900 4.219043 8 H 1.088934 2.134588 3.471519 3.962413 3.392598 9 H 2.131541 1.090537 2.186884 3.497605 3.922065 10 C 3.675163 2.441776 1.343476 2.486038 3.779831 11 C 4.217111 3.778828 2.485337 1.343421 2.442228 12 H 3.441298 3.922287 3.498710 2.188077 1.090751 13 H 2.184546 3.394399 3.963420 3.471226 2.133574 14 H 4.875894 4.661585 3.485703 2.136694 2.702065 15 S 3.410325 3.192787 3.306547 3.588027 3.787210 16 O 3.691406 3.819474 3.744449 3.439300 3.298463 17 O 4.234938 3.580126 3.472418 4.087259 4.706951 18 H 4.917753 4.218070 2.770385 2.141149 3.452819 19 H 4.045491 2.703336 2.137932 3.486995 4.663717 6 7 8 9 10 6 C 0.000000 7 H 4.919174 0.000000 8 H 2.183416 5.560829 0.000000 9 H 3.443011 3.716859 2.495588 0.000000 10 C 4.218664 1.080585 4.573383 2.636310 0.000000 11 C 3.675428 2.700850 5.303674 4.655759 2.942280 12 H 2.130080 4.922996 4.304993 5.012659 4.657808 13 H 1.088564 6.002057 2.458523 4.307529 5.304899 14 H 4.043699 3.723651 5.934482 5.610815 4.022320 15 S 3.716002 4.530467 3.939474 3.589620 3.937430 16 O 3.429319 5.034161 4.300271 4.507050 4.592959 17 O 4.773713 4.088373 4.788510 3.671051 3.600261 18 H 4.600973 2.084819 6.001124 4.920749 2.701092 19 H 4.879117 1.800744 4.766460 2.437145 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.638546 0.000000 13 H 4.572929 2.492568 0.000000 14 H 1.080236 2.437826 4.763736 0.000000 15 S 4.341160 4.492150 4.382008 4.959714 0.000000 16 O 4.031554 3.700749 3.918610 4.359824 1.407060 17 O 4.649636 5.473129 5.578661 5.414170 1.407406 18 H 1.080285 3.718809 5.560399 1.800992 4.722321 19 H 4.022113 5.613757 5.937683 5.102235 4.292876 16 17 18 19 16 O 0.000000 17 O 2.626903 0.000000 18 H 4.617307 4.711926 0.000000 19 H 5.198729 3.726995 3.722993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068221 0.8285015 0.7510764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6756984155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119087632185E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349740 -0.000066229 0.000274219 2 6 0.000331152 -0.000057455 0.000252071 3 6 0.000219950 -0.000045852 0.000163775 4 6 0.000179592 -0.000045490 0.000133270 5 6 0.000216389 -0.000051583 0.000170912 6 6 0.000293128 -0.000056711 0.000231432 7 1 0.000003996 -0.000003623 0.000003709 8 1 0.000035551 -0.000005515 0.000026792 9 1 0.000032116 -0.000005224 0.000024149 10 6 0.000155845 -0.000036468 0.000099514 11 6 0.000112785 -0.000044660 0.000087426 12 1 0.000015675 -0.000004176 0.000012846 13 1 0.000027350 -0.000004377 0.000021514 14 1 0.000007071 -0.000003632 0.000006051 15 16 -0.001021450 0.000195965 -0.000840236 16 8 -0.000703727 0.000186156 -0.000587388 17 8 -0.000278232 0.000055752 -0.000095281 18 1 0.000007135 -0.000003940 0.000005356 19 1 0.000015933 -0.000002937 0.000009870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021450 RMS 0.000249394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363764 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37297 # 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 -0.015813 -1.319106 1.749795 2 6 0 0.152629 0.016838 1.795901 3 6 0 1.033154 0.729551 0.853391 4 6 0 1.697008 -0.082919 -0.200427 5 6 0 1.472141 -1.539076 -0.167827 6 6 0 0.668254 -2.121255 0.742686 7 1 0 1.845375 2.635698 0.314133 8 1 0 -0.656908 -1.844735 2.455802 9 1 0 -0.345792 0.629620 2.547765 10 6 0 1.210775 2.056185 0.969192 11 6 0 2.463191 0.459651 -1.161351 12 1 0 1.983531 -2.124761 -0.932800 13 1 0 0.498742 -3.196437 0.758314 14 1 0 2.944141 -0.120901 -1.935003 15 16 0 -1.861576 0.217626 -0.709639 16 8 0 -1.384329 -0.705785 -1.657756 17 8 0 -2.015911 1.611544 -0.593102 18 1 0 2.658573 1.518682 -1.246727 19 1 0 0.725739 2.657698 1.724284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469994 1.473638 0.000000 4 C 2.874940 2.525941 1.487058 0.000000 5 C 2.437143 2.831643 2.526314 1.473777 0.000000 6 C 1.457964 2.438559 2.876196 2.470346 1.346923 7 H 4.600611 3.452456 2.141004 2.770859 4.219043 8 H 1.088914 2.134543 3.471452 3.962382 3.392596 9 H 2.131473 1.090517 2.186866 3.497614 3.922061 10 C 3.675113 2.441733 1.343472 2.486000 3.779818 11 C 4.217133 3.778904 2.485365 1.343426 2.442167 12 H 3.441333 3.922302 3.498684 2.188055 1.090748 13 H 2.184530 3.394336 3.963334 3.471170 2.133562 14 H 4.875937 4.661669 3.485726 2.136712 2.702021 15 S 3.437617 3.221036 3.329354 3.607374 3.806998 16 O 3.722957 3.848659 3.769652 3.465026 3.327715 17 O 4.251855 3.599027 3.488131 4.100142 4.719510 18 H 4.917777 4.218161 2.770418 2.141140 3.452757 19 H 4.045432 2.703281 2.137922 3.486955 4.663701 6 7 8 9 10 6 C 0.000000 7 H 4.919133 0.000000 8 H 2.183411 5.560795 0.000000 9 H 3.442951 3.716810 2.495533 0.000000 10 C 4.218607 1.080580 4.573339 2.636263 0.000000 11 C 3.675355 2.700728 5.303679 4.655837 2.942224 12 H 2.130075 4.922996 4.304992 5.012653 4.657793 13 H 1.088574 6.002042 2.458473 4.307445 5.304856 14 H 4.043649 3.723539 5.934504 5.610896 4.022265 15 S 3.738938 4.542760 3.965423 3.616355 3.954506 16 O 3.461037 5.048251 4.329863 4.533021 4.611280 17 O 4.787783 4.096522 4.805057 3.690328 3.612475 18 H 4.600900 2.084539 6.001143 4.920856 2.700986 19 H 4.879061 1.800720 4.766418 2.437089 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.638464 0.000000 13 H 4.572871 2.492580 0.000000 14 H 1.080227 2.437752 4.763702 0.000000 15 S 4.355024 4.507930 4.402478 4.971020 0.000000 16 O 4.050688 3.725794 3.947999 4.376598 1.406904 17 O 4.659627 5.483695 5.591645 5.422563 1.407270 18 H 1.080283 3.718724 5.560343 1.800974 4.734233 19 H 4.022069 5.613737 5.937636 5.102186 4.309540 16 17 18 19 16 O 0.000000 17 O 2.627242 0.000000 18 H 4.632738 4.720874 0.000000 19 H 5.215707 3.739166 3.722918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051480 0.8202185 0.7449865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245545738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120363487011E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334171 -0.000061154 0.000264894 2 6 0.000323062 -0.000052616 0.000247745 3 6 0.000207637 -0.000041372 0.000157881 4 6 0.000161626 -0.000040549 0.000123684 5 6 0.000181231 -0.000045119 0.000148831 6 6 0.000261545 -0.000048757 0.000210282 7 1 0.000002449 -0.000003678 0.000003488 8 1 0.000034935 -0.000004971 0.000025924 9 1 0.000032667 -0.000005109 0.000024127 10 6 0.000145685 -0.000032626 0.000094240 11 6 0.000106577 -0.000040942 0.000084872 12 1 0.000011317 -0.000003360 0.000010315 13 1 0.000023681 -0.000003827 0.000019053 14 1 0.000006108 -0.000003228 0.000005681 15 16 -0.000951493 0.000175263 -0.000789735 16 8 -0.000641391 0.000173484 -0.000547771 17 8 -0.000263236 0.000044736 -0.000099009 18 1 0.000007879 -0.000003509 0.000005952 19 1 0.000015550 -0.000002667 0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951493 RMS 0.000232381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633063 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67807 # 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 -0.004575 -1.321005 1.758824 2 6 0 0.163608 0.014940 1.804512 3 6 0 1.040135 0.728112 0.858663 4 6 0 1.702256 -0.084273 -0.196297 5 6 0 1.477914 -1.540470 -0.163123 6 6 0 0.676725 -2.122868 0.749596 7 1 0 1.847039 2.635176 0.314674 8 1 0 -0.643204 -1.846907 2.466832 9 1 0 -0.332830 0.627516 2.557827 10 6 0 1.215611 2.055209 0.972384 11 6 0 2.466804 0.458323 -1.158516 12 1 0 1.987658 -2.126029 -0.929286 13 1 0 0.507756 -3.198135 0.765844 14 1 0 2.946595 -0.122194 -1.932903 15 16 0 -1.873440 0.219530 -0.719541 16 8 0 -1.400128 -0.701640 -1.671595 17 8 0 -2.022637 1.613241 -0.595600 18 1 0 2.661983 1.517363 -1.244213 19 1 0 0.731883 2.656661 1.728348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469938 1.473616 0.000000 4 C 2.874939 2.525969 1.487049 0.000000 5 C 2.437174 2.831658 2.526294 1.473750 0.000000 6 C 1.457976 2.438516 2.876117 2.470282 1.346903 7 H 4.600588 3.452418 2.141007 2.770822 4.219071 8 H 1.088896 2.134500 3.471392 3.962362 3.392596 9 H 2.131406 1.090497 2.186850 3.497630 3.922056 10 C 3.675073 2.441689 1.343470 2.485965 3.779826 11 C 4.217179 3.779000 2.485394 1.343432 2.442106 12 H 3.441365 3.922316 3.498669 2.188034 1.090745 13 H 2.184516 3.394278 3.963264 3.471121 2.133551 14 H 4.876003 4.661769 3.485749 2.136731 2.701972 15 S 3.465284 3.249963 3.352358 3.626524 3.826065 16 O 3.754858 3.878411 3.794902 3.490334 3.355928 17 O 4.269155 3.618669 3.504127 4.112885 4.731468 18 H 4.917835 4.218279 2.770450 2.141131 3.452697 19 H 4.045383 2.703225 2.137913 3.486919 4.663703 6 7 8 9 10 6 C 0.000000 7 H 4.919123 0.000000 8 H 2.183407 5.560770 0.000000 9 H 3.442892 3.716755 2.495472 0.000000 10 C 4.218573 1.080577 4.573301 2.636211 0.000000 11 C 3.675298 2.700572 5.303714 4.655941 2.942154 12 H 2.130071 4.923035 4.304993 5.012647 4.657806 13 H 1.088584 6.002062 2.458432 4.307365 5.304841 14 H 4.043613 3.723401 5.934557 5.611003 4.022199 15 S 3.761453 4.554877 3.992069 3.644321 3.971720 16 O 3.492188 5.061986 4.360178 4.560021 4.629572 17 O 4.801522 4.104551 4.822235 3.710957 3.624936 18 H 4.600848 2.084170 6.001202 4.921000 2.700847 19 H 4.879025 1.800697 4.766377 2.437023 1.080379 11 12 13 14 15 11 C 0.000000 12 H 2.638371 0.000000 13 H 4.572823 2.492587 0.000000 14 H 1.080219 2.437655 4.763674 0.000000 15 S 4.368917 4.522579 4.422318 4.982144 0.000000 16 O 4.069635 3.749267 3.976634 4.392954 1.406764 17 O 4.669667 5.493265 5.604084 5.430781 1.407143 18 H 1.080280 3.718629 5.560301 1.800957 4.746547 19 H 4.022018 5.613743 5.937616 5.102131 4.326601 16 17 18 19 16 O 0.000000 17 O 2.627538 0.000000 18 H 4.648373 4.730280 0.000000 19 H 5.232903 3.751911 3.722822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034642 0.8120541 0.7389705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779590906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553515371E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-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 0.000319466 -0.000056637 0.000255526 2 6 0.000314816 -0.000048074 0.000242864 3 6 0.000195753 -0.000037260 0.000152192 4 6 0.000145110 -0.000036152 0.000114944 5 6 0.000149652 -0.000039398 0.000129356 6 6 0.000232793 -0.000041355 0.000191293 7 1 0.000000922 -0.000003820 0.000003393 8 1 0.000034391 -0.000004455 0.000024925 9 1 0.000033176 -0.000005091 0.000023814 10 6 0.000135744 -0.000029153 0.000089045 11 6 0.000100523 -0.000037498 0.000082282 12 1 0.000007330 -0.000002483 0.000008319 13 1 0.000020354 -0.000003263 0.000016895 14 1 0.000005214 -0.000002827 0.000005377 15 16 -0.000882392 0.000155948 -0.000741827 16 8 -0.000586830 0.000162045 -0.000512491 17 8 -0.000249625 0.000035112 -0.000101493 18 1 0.000008457 -0.000003207 0.000006434 19 1 0.000015146 -0.000002432 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882392 RMS 0.000216565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031377 at pt 191 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98317 # 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 0.006910 -1.322866 1.768166 2 6 0 0.175037 0.013055 1.813559 3 6 0 1.047195 0.726717 0.864079 4 6 0 1.707307 -0.085566 -0.192206 5 6 0 1.483019 -1.541739 -0.158790 6 6 0 0.684779 -2.124372 0.756334 7 1 0 1.848367 2.634747 0.315014 8 1 0 -0.628959 -1.849060 2.478411 9 1 0 -0.318952 0.625369 2.568668 10 6 0 1.220423 2.054293 0.975618 11 6 0 2.470442 0.457017 -1.155564 12 1 0 1.990573 -2.127113 -0.926545 13 1 0 0.516049 -3.199680 0.772979 14 1 0 2.948872 -0.123447 -1.930821 15 16 0 -1.885192 0.221325 -0.729495 16 8 0 -1.415634 -0.697496 -1.685485 17 8 0 -2.029472 1.614775 -0.598328 18 1 0 2.665824 1.516015 -1.241301 19 1 0 0.738214 2.655667 1.732598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469890 1.473597 0.000000 4 C 2.874947 2.526000 1.487041 0.000000 5 C 2.437204 2.831671 2.526281 1.473725 0.000000 6 C 1.457986 2.438474 2.876050 2.470228 1.346885 7 H 4.600578 3.452382 2.141011 2.770789 4.219124 8 H 1.088879 2.134458 3.471338 3.962354 3.392598 9 H 2.131340 1.090478 2.186836 3.497654 3.922051 10 C 3.675044 2.441645 1.343468 2.485934 3.779853 11 C 4.217246 3.779111 2.485423 1.343439 2.442046 12 H 3.441395 3.922329 3.498663 2.188015 1.090744 13 H 2.184503 3.394225 3.963207 3.471079 2.133540 14 H 4.876090 4.661885 3.485774 2.136749 2.701920 15 S 3.493262 3.279488 3.375469 3.645396 3.844339 16 O 3.787139 3.908763 3.820234 3.515267 3.383155 17 O 4.286826 3.639034 3.520391 4.125483 4.742822 18 H 4.917922 4.218421 2.770483 2.141124 3.452640 19 H 4.045342 2.703169 2.137906 3.486885 4.663722 6 7 8 9 10 6 C 0.000000 7 H 4.919138 0.000000 8 H 2.183404 5.560752 0.000000 9 H 3.442835 3.716696 2.495406 0.000000 10 C 4.218560 1.080574 4.573267 2.636153 0.000000 11 C 3.675257 2.700386 5.303777 4.656067 2.942070 12 H 2.130067 4.923109 4.304995 5.012642 4.657845 13 H 1.088593 6.002112 2.458397 4.307288 5.304851 14 H 4.043590 3.723240 5.934639 5.611132 4.022123 15 S 3.783481 4.566735 4.019363 3.673450 3.988988 16 O 3.522810 5.075386 4.391241 4.588083 4.647861 17 O 4.814923 4.112441 4.840032 3.732916 3.637623 18 H 4.600815 2.083725 6.001298 4.921178 2.700677 19 H 4.879008 1.800673 4.766337 2.436949 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.638267 0.000000 13 H 4.572785 2.492590 0.000000 14 H 1.080211 2.437537 4.763652 0.000000 15 S 4.382765 4.536027 4.441470 4.993018 0.000000 16 O 4.088435 3.771213 4.004544 4.408927 1.406639 17 O 4.679758 5.501837 5.615971 5.438829 1.407027 18 H 1.080279 3.718524 5.560273 1.800941 4.759193 19 H 4.021959 5.613772 5.937619 5.102070 4.343983 16 17 18 19 16 O 0.000000 17 O 2.627794 0.000000 18 H 4.664250 4.740145 0.000000 19 H 5.250339 3.765204 3.722709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017742 0.8040181 0.7330364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362203215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664821999E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305404 -0.000052628 0.000245945 2 6 0.000306210 -0.000043799 0.000237240 3 6 0.000184186 -0.000033502 0.000146607 4 6 0.000129917 -0.000032263 0.000106905 5 6 0.000121402 -0.000034330 0.000112260 6 6 0.000206657 -0.000034469 0.000174244 7 1 -0.000000573 -0.000004042 0.000003415 8 1 0.000033885 -0.000003959 0.000023775 9 1 0.000033612 -0.000005168 0.000023198 10 6 0.000126039 -0.000026032 0.000083927 11 6 0.000094635 -0.000034318 0.000079642 12 1 0.000003692 -0.000001545 0.000006826 13 1 0.000017352 -0.000002674 0.000015019 14 1 0.000004389 -0.000002428 0.000005127 15 16 -0.000814060 0.000137821 -0.000695967 16 8 -0.000539077 0.000151779 -0.000480769 17 8 -0.000237271 0.000026827 -0.000102899 18 1 0.000008885 -0.000003041 0.000006814 19 1 0.000014716 -0.000002228 0.000008690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814060 RMS 0.000201756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660175 at pt 25 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28827 # 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 0.018629 -1.324687 1.777809 2 6 0 0.186899 0.011183 1.823025 3 6 0 1.054316 0.725368 0.869629 4 6 0 1.712154 -0.086796 -0.188155 5 6 0 1.487453 -1.542885 -0.154817 6 6 0 0.692410 -2.125769 0.762903 7 1 0 1.849338 2.634411 0.315151 8 1 0 -0.614185 -1.851194 2.490521 9 1 0 -0.304179 0.623185 2.580259 10 6 0 1.225187 2.053439 0.978885 11 6 0 2.474094 0.455733 -1.152497 12 1 0 1.992285 -2.128017 -0.924549 13 1 0 0.523619 -3.201074 0.779731 14 1 0 2.950968 -0.124662 -1.928753 15 16 0 -1.896765 0.223009 -0.739473 16 8 0 -1.430900 -0.693352 -1.699460 17 8 0 -2.036429 1.616142 -0.601277 18 1 0 2.670081 1.514637 -1.238001 19 1 0 0.744703 2.654719 1.737019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469850 1.473579 0.000000 4 C 2.874963 2.526034 1.487034 0.000000 5 C 2.437231 2.831683 2.526276 1.473703 0.000000 6 C 1.457995 2.438436 2.875996 2.470183 1.346869 7 H 4.600577 3.452348 2.141016 2.770758 4.219198 8 H 1.088863 2.134417 3.471290 3.962356 3.392602 9 H 2.131275 1.090462 2.186825 3.497683 3.922046 10 C 3.675023 2.441602 1.343468 2.485905 3.779896 11 C 4.217333 3.779235 2.485452 1.343445 2.441987 12 H 3.441423 3.922341 3.498667 2.187998 1.090744 13 H 2.184491 3.394177 3.963164 3.471044 2.133529 14 H 4.876195 4.662014 3.485798 2.136768 2.701867 15 S 3.521478 3.309520 3.398596 3.663909 3.861753 16 O 3.819832 3.939739 3.845684 3.539879 3.409459 17 O 4.304856 3.660098 3.536912 4.137939 4.753580 18 H 4.918035 4.218584 2.770515 2.141118 3.452585 19 H 4.045308 2.703113 2.137901 3.486855 4.663754 6 7 8 9 10 6 C 0.000000 7 H 4.919175 0.000000 8 H 2.183403 5.560740 0.000000 9 H 3.442778 3.716635 2.495337 0.000000 10 C 4.218564 1.080572 4.573237 2.636093 0.000000 11 C 3.675229 2.700176 5.303863 4.656212 2.941976 12 H 2.130064 4.923211 4.305000 5.012638 4.657905 13 H 1.088601 6.002187 2.458368 4.307215 5.304881 14 H 4.043579 3.723060 5.934747 5.611279 4.022040 15 S 3.804960 4.578250 4.047245 3.703659 4.006222 16 O 3.552956 5.088479 4.423072 4.617225 4.666175 17 O 4.827986 4.120182 4.858437 3.756172 3.650518 18 H 4.600800 2.083217 6.001425 4.921384 2.700484 19 H 4.879007 1.800650 4.766298 2.436871 1.080356 11 12 13 14 15 11 C 0.000000 12 H 2.638156 0.000000 13 H 4.572756 2.492589 0.000000 14 H 1.080204 2.437403 4.763635 0.000000 15 S 4.396494 4.548218 4.459886 5.003577 0.000000 16 O 4.107133 3.791694 4.031774 4.424562 1.406529 17 O 4.689905 5.509425 5.627308 5.446717 1.406920 18 H 1.080278 3.718413 5.560258 1.800927 4.772098 19 H 4.021895 5.613820 5.937641 5.102005 4.361603 16 17 18 19 16 O 0.000000 17 O 2.628009 0.000000 18 H 4.680407 4.750469 0.000000 19 H 5.268037 3.779017 3.722582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000834 0.7961186 0.7271903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8995963318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703327741E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291792 -0.000049077 0.000236001 2 6 0.000297112 -0.000039780 0.000230808 3 6 0.000172878 -0.000030063 0.000141033 4 6 0.000115950 -0.000028843 0.000099471 5 6 0.000096247 -0.000029847 0.000097320 6 6 0.000182922 -0.000028044 0.000158933 7 1 -0.000002020 -0.000004338 0.000003549 8 1 0.000033400 -0.000003486 0.000022471 9 1 0.000033950 -0.000005329 0.000022276 10 6 0.000116559 -0.000023254 0.000078871 11 6 0.000088913 -0.000031400 0.000076929 12 1 0.000000383 -0.000000547 0.000005791 13 1 0.000014648 -0.000002059 0.000013398 14 1 0.000003634 -0.000002033 0.000004928 15 16 -0.000746497 0.000120738 -0.000651773 16 8 -0.000497237 0.000142617 -0.000451893 17 8 -0.000226062 0.000019803 -0.000103376 18 1 0.000009165 -0.000003001 0.000007096 19 1 0.000014263 -0.000002056 0.000008169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746497 RMS 0.000187802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005552783 at pt 34 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59337 # 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 0.030570 -1.326467 1.787737 2 6 0 0.199175 0.009328 1.832886 3 6 0 1.061483 0.724065 0.875304 4 6 0 1.716790 -0.087964 -0.184144 5 6 0 1.491224 -1.543909 -0.151189 6 6 0 0.699619 -2.127059 0.769309 7 1 0 1.849934 2.634165 0.315088 8 1 0 -0.598900 -1.853308 2.503137 9 1 0 -0.288538 0.620964 2.592564 10 6 0 1.229884 2.052646 0.982176 11 6 0 2.477753 0.454469 -1.149321 12 1 0 1.992814 -2.128744 -0.923264 13 1 0 0.530475 -3.202317 0.786118 14 1 0 2.952885 -0.125843 -1.926697 15 16 0 -1.908089 0.224584 -0.749448 16 8 0 -1.445981 -0.689207 -1.713552 17 8 0 -2.043524 1.617343 -0.604438 18 1 0 2.674737 1.513228 -1.234331 19 1 0 0.751321 2.653818 1.741593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469817 1.473562 0.000000 4 C 2.874986 2.526070 1.487028 0.000000 5 C 2.437257 2.831693 2.526276 1.473683 0.000000 6 C 1.458002 2.438399 2.875951 2.470146 1.346855 7 H 4.600585 3.452316 2.141023 2.770731 4.219288 8 H 1.088849 2.134379 3.471248 3.962366 3.392609 9 H 2.131212 1.090446 2.186816 3.497717 3.922041 10 C 3.675009 2.441560 1.343469 2.485879 3.779950 11 C 4.217433 3.779368 2.485480 1.343452 2.441930 12 H 3.441450 3.922353 3.498678 2.187983 1.090745 13 H 2.184481 3.394134 3.963130 3.471015 2.133518 14 H 4.876315 4.662151 3.485823 2.136786 2.701813 15 S 3.549854 3.339962 3.421645 3.681984 3.878248 16 O 3.852963 3.971361 3.871290 3.564225 3.434918 17 O 4.323238 3.681842 3.553681 4.150263 4.763758 18 H 4.918168 4.218760 2.770546 2.141114 3.452533 19 H 4.045279 2.703059 2.137897 3.486828 4.663796 6 7 8 9 10 6 C 0.000000 7 H 4.919228 0.000000 8 H 2.183404 5.560734 0.000000 9 H 3.442723 3.716575 2.495265 0.000000 10 C 4.218582 1.080570 4.573210 2.636032 0.000000 11 C 3.675213 2.699949 5.303968 4.656370 2.941875 12 H 2.130061 4.923336 4.305006 5.012635 4.657981 13 H 1.088610 6.002280 2.458346 4.307146 5.304927 14 H 4.043578 3.722868 5.934875 5.611440 4.021951 15 S 3.825832 4.589341 4.075650 3.734850 4.023333 16 O 3.582682 5.101297 4.455686 4.647456 4.684544 17 O 4.840719 4.127768 4.877435 3.780683 3.663609 18 H 4.600799 2.082666 6.001577 4.921610 2.700273 19 H 4.879016 1.800626 4.766260 2.436791 1.080345 11 12 13 14 15 11 C 0.000000 12 H 2.638040 0.000000 13 H 4.572734 2.492586 0.000000 14 H 1.080198 2.437258 4.763626 0.000000 15 S 4.410029 4.559102 4.477522 5.013760 0.000000 16 O 4.125777 3.810792 4.058379 4.439913 1.406433 17 O 4.700119 5.516053 5.638105 5.454463 1.406822 18 H 1.080277 3.718297 5.560255 1.800914 4.785186 19 H 4.021827 5.613882 5.937679 5.101937 4.379375 16 17 18 19 16 O 0.000000 17 O 2.628186 0.000000 18 H 4.696880 4.761259 0.000000 19 H 5.286017 3.793323 3.722445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983985 0.7883622 0.7214372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4682951031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124673974052E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278494 -0.000045945 0.000225628 2 6 0.000287470 -0.000036001 0.000223541 3 6 0.000161783 -0.000026908 0.000135428 4 6 0.000103124 -0.000025855 0.000092551 5 6 0.000073958 -0.000025876 0.000084326 6 6 0.000161367 -0.000022053 0.000145154 7 1 -0.000003408 -0.000004698 0.000003788 8 1 0.000032911 -0.000003034 0.000021019 9 1 0.000034183 -0.000005565 0.000021070 10 6 0.000107309 -0.000020804 0.000073864 11 6 0.000083344 -0.000028731 0.000074133 12 1 -0.000002604 0.000000501 0.000005172 13 1 0.000012222 -0.000001418 0.000012007 14 1 0.000002945 -0.000001645 0.000004768 15 16 -0.000679851 0.000104563 -0.000609047 16 8 -0.000460475 0.000134509 -0.000425219 17 8 -0.000215866 0.000013954 -0.000103060 18 1 0.000009314 -0.000003085 0.000007290 19 1 0.000013781 -0.000001910 0.000007589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679851 RMS 0.000174593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006748960 at pt 51 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89847 # 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 0.042719 -1.328208 1.797932 2 6 0 0.211843 0.007488 1.843115 3 6 0 1.068679 0.722809 0.881092 4 6 0 1.721212 -0.089073 -0.180174 5 6 0 1.494340 -1.544812 -0.147890 6 6 0 0.706408 -2.128244 0.775559 7 1 0 1.850138 2.634008 0.314827 8 1 0 -0.583122 -1.855404 2.516229 9 1 0 -0.272060 0.618710 2.605539 10 6 0 1.234492 2.051914 0.985481 11 6 0 2.481411 0.453222 -1.146039 12 1 0 1.992189 -2.129295 -0.922652 13 1 0 0.536627 -3.203412 0.792157 14 1 0 2.954624 -0.126994 -1.924649 15 16 0 -1.919097 0.226050 -0.759390 16 8 0 -1.460935 -0.685056 -1.727789 17 8 0 -2.050777 1.618379 -0.607803 18 1 0 2.679771 1.511783 -1.230306 19 1 0 0.758037 2.652965 1.746303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469789 1.473547 0.000000 4 C 2.875013 2.526108 1.487023 0.000000 5 C 2.437282 2.831702 2.526281 1.473665 0.000000 6 C 1.458008 2.438364 2.875913 2.470115 1.346843 7 H 4.600600 3.452286 2.141031 2.770707 4.219388 8 H 1.088836 2.134343 3.471210 3.962382 3.392616 9 H 2.131151 1.090433 2.186809 3.497755 3.922036 10 C 3.675000 2.441521 1.343470 2.485855 3.780012 11 C 4.217544 3.779506 2.485508 1.343459 2.441874 12 H 3.441475 3.922364 3.498694 2.187969 1.090747 13 H 2.184473 3.394095 3.963105 3.470991 2.133508 14 H 4.876445 4.662294 3.485848 2.136805 2.701761 15 S 3.578315 3.370713 3.444525 3.699547 3.893769 16 O 3.886558 4.003643 3.897087 3.588366 3.459611 17 O 4.341965 3.704243 3.570694 4.162471 4.773379 18 H 4.918314 4.218944 2.770577 2.141110 3.452484 19 H 4.045255 2.703008 2.137895 3.486803 4.663845 6 7 8 9 10 6 C 0.000000 7 H 4.919291 0.000000 8 H 2.183406 5.560732 0.000000 9 H 3.442671 3.716519 2.495190 0.000000 10 C 4.218608 1.080570 4.573187 2.635974 0.000000 11 C 3.675206 2.699715 5.304086 4.656536 2.941769 12 H 2.130059 4.923473 4.305014 5.012633 4.658067 13 H 1.088618 6.002385 2.458331 4.307081 5.304983 14 H 4.043587 3.722670 5.935019 5.611610 4.021859 15 S 3.846043 4.599928 4.104505 3.766917 4.040232 16 O 3.612052 5.113870 4.489094 4.678778 4.702995 17 O 4.853137 4.135201 4.897015 3.806408 3.676887 18 H 4.600809 2.082093 6.001745 4.921848 2.700053 19 H 4.879034 1.800602 4.766224 2.436715 1.080334 11 12 13 14 15 11 C 0.000000 12 H 2.637922 0.000000 13 H 4.572719 2.492580 0.000000 14 H 1.080192 2.437107 4.763622 0.000000 15 S 4.423299 4.568639 4.494339 5.023507 0.000000 16 O 4.144418 3.828595 4.084422 4.455036 1.406351 17 O 4.710416 5.521754 5.648382 5.462092 1.406733 18 H 1.080278 3.718181 5.560260 1.800902 4.798381 19 H 4.021758 5.613953 5.937725 5.101868 4.397211 16 17 18 19 16 O 0.000000 17 O 2.628325 0.000000 18 H 4.713707 4.772521 0.000000 19 H 5.304294 3.808100 3.722306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967272 0.7807542 0.7157807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0424914694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580943258E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265421 -0.000043188 0.000214807 2 6 0.000277295 -0.000032444 0.000215479 3 6 0.000150905 -0.000024023 0.000129788 4 6 0.000091351 -0.000023255 0.000086076 5 6 0.000054316 -0.000022366 0.000073083 6 6 0.000141803 -0.000016471 0.000132739 7 1 -0.000004736 -0.000005114 0.000004117 8 1 0.000032406 -0.000002604 0.000019428 9 1 0.000034301 -0.000005868 0.000019602 10 6 0.000098286 -0.000018661 0.000068898 11 6 0.000077933 -0.000026301 0.000071256 12 1 -0.000005285 0.000001591 0.000004908 13 1 0.000010049 -0.000000756 0.000010818 14 1 0.000002320 -0.000001268 0.000004646 15 16 -0.000614391 0.000089204 -0.000567724 16 8 -0.000428035 0.000127399 -0.000400208 17 8 -0.000206552 0.000009192 -0.000102077 18 1 0.000009341 -0.000003277 0.000007399 19 1 0.000013273 -0.000001791 0.000006964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614391 RMS 0.000162060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008283915 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20358 # 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 0.055061 -1.329910 1.808376 2 6 0 0.224879 0.005664 1.853687 3 6 0 1.075889 0.721598 0.886980 4 6 0 1.725418 -0.090125 -0.176243 5 6 0 1.496815 -1.545598 -0.144901 6 6 0 0.712783 -2.129324 0.781661 7 1 0 1.849936 2.633934 0.314372 8 1 0 -0.566871 -1.857484 2.529765 9 1 0 -0.254778 0.616422 2.619142 10 6 0 1.238989 2.051241 0.988792 11 6 0 2.485061 0.451988 -1.142657 12 1 0 1.990440 -2.129675 -0.922670 13 1 0 0.542089 -3.204363 0.797869 14 1 0 2.956188 -0.128120 -1.922604 15 16 0 -1.929723 0.227408 -0.769270 16 8 0 -1.475818 -0.680893 -1.742198 17 8 0 -2.058210 1.619253 -0.611367 18 1 0 2.685164 1.510299 -1.225944 19 1 0 0.764820 2.652160 1.751131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469767 1.473533 0.000000 4 C 2.875043 2.526145 1.487019 0.000000 5 C 2.437307 2.831710 2.526289 1.473649 0.000000 6 C 1.458014 2.438332 2.875882 2.470089 1.346833 7 H 4.600618 3.452260 2.141041 2.770687 4.219492 8 H 1.088824 2.134308 3.471177 3.962402 3.392626 9 H 2.131092 1.090421 2.186806 3.497794 3.922032 10 C 3.674994 2.441484 1.343472 2.485833 3.780077 11 C 4.217660 3.779643 2.485534 1.343465 2.441822 12 H 3.441500 3.922376 3.498714 2.187957 1.090751 13 H 2.184466 3.394060 3.963086 3.470971 2.133499 14 H 4.876581 4.662437 3.485873 2.136823 2.701711 15 S 3.606781 3.401674 3.467145 3.716525 3.908266 16 O 3.920637 4.036598 3.923108 3.612358 3.483622 17 O 4.361036 3.727285 3.587953 4.174583 4.782475 18 H 4.918468 4.219129 2.770607 2.141107 3.452439 19 H 4.045234 2.702960 2.137893 3.486781 4.663895 6 7 8 9 10 6 C 0.000000 7 H 4.919360 0.000000 8 H 2.183411 5.560734 0.000000 9 H 3.442620 3.716468 2.495116 0.000000 10 C 4.218639 1.080570 4.573167 2.635921 0.000000 11 C 3.675206 2.699483 5.304209 4.656703 2.941663 12 H 2.130059 4.923615 4.305025 5.012632 4.658157 13 H 1.088626 6.002494 2.458321 4.307021 5.305043 14 H 4.043604 3.722472 5.935170 5.611782 4.021768 15 S 3.865541 4.609932 4.133736 3.799751 4.056832 16 O 3.641125 5.126227 4.523298 4.711184 4.721551 17 O 4.865260 4.142484 4.917164 3.833304 3.690344 18 H 4.600828 2.081522 6.001920 4.922089 2.699833 19 H 4.879054 1.800579 4.766189 2.436647 1.080324 11 12 13 14 15 11 C 0.000000 12 H 2.637807 0.000000 13 H 4.572710 2.492574 0.000000 14 H 1.080187 2.436957 4.763624 0.000000 15 S 4.436234 4.576794 4.510303 5.032763 0.000000 16 O 4.163103 3.845197 4.109963 4.469987 1.406282 17 O 4.720814 5.526566 5.658160 5.469629 1.406654 18 H 1.080278 3.718068 5.560272 1.800891 4.811605 19 H 4.021690 5.614027 5.937775 5.101801 4.415020 16 17 18 19 16 O 0.000000 17 O 2.628428 0.000000 18 H 4.730921 4.784263 0.000000 19 H 5.322879 3.823321 3.722169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950781 0.7732989 0.7102239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223453352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126427870749E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252532 -0.000040780 0.000203571 2 6 0.000266664 -0.000029111 0.000206733 3 6 0.000140250 -0.000021377 0.000124111 4 6 0.000080573 -0.000021007 0.000080002 5 6 0.000037100 -0.000019265 0.000063395 6 6 0.000124062 -0.000011271 0.000121521 7 1 -0.000006000 -0.000005582 0.000004527 8 1 0.000031875 -0.000002190 0.000017711 9 1 0.000034309 -0.000006229 0.000017899 10 6 0.000089498 -0.000016817 0.000063974 11 6 0.000072671 -0.000024093 0.000068297 12 1 -0.000007678 0.000002708 0.000004975 13 1 0.000008106 -0.000000077 0.000009809 14 1 0.000001758 -0.000000901 0.000004550 15 16 -0.000550471 0.000074626 -0.000527911 16 8 -0.000399256 0.000121226 -0.000376377 17 8 -0.000197993 0.000005395 -0.000100525 18 1 0.000009256 -0.000003566 0.000007436 19 1 0.000012743 -0.000001691 0.000006300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550471 RMS 0.000150168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010188667 at pt 51 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50868 # 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 0.067582 -1.331576 1.819047 2 6 0 0.238264 0.003854 1.864573 3 6 0 1.083099 0.720432 0.892959 4 6 0 1.729405 -0.091121 -0.172353 5 6 0 1.498661 -1.546267 -0.142203 6 6 0 0.718747 -2.130302 0.787620 7 1 0 1.849310 2.633940 0.313726 8 1 0 -0.550171 -1.859551 2.543711 9 1 0 -0.236725 0.614101 2.633326 10 6 0 1.243353 2.050624 0.992099 11 6 0 2.488696 0.450762 -1.139179 12 1 0 1.987599 -2.129886 -0.923276 13 1 0 0.546875 -3.205170 0.803274 14 1 0 2.957580 -0.129227 -1.920559 15 16 0 -1.939903 0.228661 -0.779062 16 8 0 -1.490683 -0.676713 -1.756799 17 8 0 -2.065846 1.619970 -0.615124 18 1 0 2.690896 1.508770 -1.221263 19 1 0 0.771637 2.651401 1.756056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469747 1.473521 0.000000 4 C 2.875074 2.526180 1.487016 0.000000 5 C 2.437330 2.831718 2.526297 1.473636 0.000000 6 C 1.458019 2.438301 2.875854 2.470068 1.346823 7 H 4.600637 3.452238 2.141052 2.770669 4.219592 8 H 1.088813 2.134276 3.471147 3.962424 3.392638 9 H 2.131035 1.090411 2.186806 3.497832 3.922029 10 C 3.674991 2.441451 1.343473 2.485813 3.780139 11 C 4.217774 3.779774 2.485560 1.343471 2.441774 12 H 3.441525 3.922387 3.498734 2.187947 1.090755 13 H 2.184461 3.394029 3.963071 3.470954 2.133490 14 H 4.876718 4.662576 3.485897 2.136842 2.701666 15 S 3.635177 3.432748 3.489418 3.732851 3.921695 16 O 3.955213 4.070229 3.949378 3.636255 3.507025 17 O 4.380449 3.750954 3.605459 4.186622 4.791078 18 H 4.918620 4.219308 2.770635 2.141105 3.452398 19 H 4.045215 2.702918 2.137893 3.486761 4.663944 6 7 8 9 10 6 C 0.000000 7 H 4.919426 0.000000 8 H 2.183418 5.560737 0.000000 9 H 3.442572 3.716428 2.495041 0.000000 10 C 4.218669 1.080570 4.573149 2.635878 0.000000 11 C 3.675210 2.699261 5.304332 4.656865 2.941561 12 H 2.130059 4.923752 4.305038 5.012633 4.658243 13 H 1.088635 6.002599 2.458316 4.306965 5.305102 14 H 4.043626 3.722282 5.935321 5.611950 4.021679 15 S 3.884279 4.619274 4.163269 3.833245 4.073043 16 O 3.669955 5.138390 4.558295 4.744660 4.740228 17 O 4.877109 4.149620 4.937872 3.861332 3.703975 18 H 4.600851 2.080977 6.002094 4.922322 2.699622 19 H 4.879072 1.800556 4.766158 2.436593 1.080314 11 12 13 14 15 11 C 0.000000 12 H 2.637699 0.000000 13 H 4.572705 2.492569 0.000000 14 H 1.080182 2.436816 4.763632 0.000000 15 S 4.448765 4.583538 4.525379 5.041473 0.000000 16 O 4.181879 3.860689 4.135059 4.484819 1.406226 17 O 4.731335 5.530533 5.667463 5.477103 1.406583 18 H 1.080279 3.717962 5.560289 1.800880 4.824782 19 H 4.021627 5.614097 5.937822 5.101738 4.432712 16 17 18 19 16 O 0.000000 17 O 2.628495 0.000000 18 H 4.748551 4.796494 0.000000 19 H 5.341777 3.838965 3.722041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934603 0.7660003 0.7047694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080224692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127218031980E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 0.000239846 -0.000038693 0.000191999 2 6 0.000255671 -0.000025988 0.000197404 3 6 0.000129850 -0.000018954 0.000118438 4 6 0.000070712 -0.000019081 0.000074280 5 6 0.000022104 -0.000016527 0.000055086 6 6 0.000107986 -0.000006432 0.000111377 7 1 -0.000007201 -0.000006096 0.000005009 8 1 0.000031320 -0.000001799 0.000015892 9 1 0.000034219 -0.000006640 0.000015997 10 6 0.000080968 -0.000015256 0.000059107 11 6 0.000067574 -0.000022085 0.000065281 12 1 -0.000009795 0.000003841 0.000005318 13 1 0.000006376 0.000000614 0.000008959 14 1 0.000001252 -0.000000550 0.000004477 15 16 -0.000488556 0.000060815 -0.000489818 16 8 -0.000373543 0.000115954 -0.000353322 17 8 -0.000190048 0.000002426 -0.000098498 18 1 0.000009076 -0.000003939 0.000007409 19 1 0.000012189 -0.000001611 0.000005604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489818 RMS 0.000138913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501137 at pt 51 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81378 # 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 0.080269 -1.333208 1.829923 2 6 0 0.251978 0.002056 1.875747 3 6 0 1.090294 0.719309 0.899014 4 6 0 1.733173 -0.092066 -0.168501 5 6 0 1.499894 -1.546824 -0.139778 6 6 0 0.724307 -2.131180 0.793444 7 1 0 1.848241 2.634022 0.312889 8 1 0 -0.533040 -1.861609 2.558030 9 1 0 -0.217930 0.611744 2.648046 10 6 0 1.247562 2.050062 0.995391 11 6 0 2.492311 0.449541 -1.135610 12 1 0 1.983701 -2.129928 -0.924429 13 1 0 0.550998 -3.205837 0.808390 14 1 0 2.958805 -0.130320 -1.918510 15 16 0 -1.949580 0.229813 -0.788741 16 8 0 -1.505574 -0.672511 -1.771602 17 8 0 -2.073707 1.620535 -0.619072 18 1 0 2.696947 1.507191 -1.216283 19 1 0 0.778454 2.650687 1.761058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469730 1.473510 0.000000 4 C 2.875104 2.526212 1.487014 0.000000 5 C 2.437353 2.831725 2.526305 1.473623 0.000000 6 C 1.458024 2.438273 2.875827 2.470048 1.346815 7 H 4.600656 3.452221 2.141064 2.770655 4.219683 8 H 1.088804 2.134246 3.471121 3.962445 3.392651 9 H 2.130982 1.090402 2.186808 3.497869 3.922027 10 C 3.674987 2.441422 1.343475 2.485794 3.780194 11 C 4.217882 3.779896 2.485583 1.343476 2.441730 12 H 3.441551 3.922398 3.498753 2.187939 1.090760 13 H 2.184457 3.394000 3.963057 3.470940 2.133483 14 H 4.876850 4.662706 3.485921 2.136860 2.701628 15 S 3.663430 3.463845 3.511261 3.748462 3.934014 16 O 3.990289 4.104532 3.975913 3.660099 3.529888 17 O 4.400203 3.775236 3.623216 4.198613 4.799220 18 H 4.918764 4.219473 2.770663 2.141104 3.452362 19 H 4.045198 2.702883 2.137893 3.486744 4.663985 6 7 8 9 10 6 C 0.000000 7 H 4.919483 0.000000 8 H 2.183427 5.560742 0.000000 9 H 3.442527 3.716400 2.494969 0.000000 10 C 4.218693 1.080571 4.573133 2.635848 0.000000 11 C 3.675216 2.699062 5.304445 4.657013 2.941468 12 H 2.130062 4.923873 4.305055 5.012636 4.658318 13 H 1.088644 6.002692 2.458318 4.306913 5.305152 14 H 4.043651 3.722107 5.935465 5.612106 4.021597 15 S 3.902214 4.627878 4.193030 3.867297 4.088783 16 O 3.698587 5.150373 4.594071 4.779186 4.759035 17 O 4.888707 4.156607 4.959128 3.890453 3.717770 18 H 4.600875 2.080484 6.002254 4.922537 2.699431 19 H 4.879085 1.800532 4.766130 2.436559 1.080305 11 12 13 14 15 11 C 0.000000 12 H 2.637601 0.000000 13 H 4.572703 2.492565 0.000000 14 H 1.080179 2.436690 4.763646 0.000000 15 S 4.460829 4.588844 4.539539 5.049586 0.000000 16 O 4.200782 3.875153 4.159758 4.499582 1.406182 17 O 4.742000 5.533695 5.676319 5.484543 1.406522 18 H 1.080281 3.717867 5.560308 1.800871 4.837840 19 H 4.021572 5.614156 5.937860 5.101682 4.450200 16 17 18 19 16 O 0.000000 17 O 2.628529 0.000000 18 H 4.766619 4.809225 0.000000 19 H 5.360981 3.855004 3.721929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918832 0.7588617 0.6994195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997181149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954490287E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227400 -0.000036902 0.000180185 2 6 0.000244456 -0.000023077 0.000187646 3 6 0.000119744 -0.000016721 0.000112806 4 6 0.000061726 -0.000017441 0.000068885 5 6 0.000009117 -0.000014118 0.000047993 6 6 0.000093446 -0.000001939 0.000102208 7 1 -0.000008343 -0.000006655 0.000005556 8 1 0.000030742 -0.000001430 0.000013992 9 1 0.000034041 -0.000007097 0.000013927 10 6 0.000072718 -0.000013971 0.000054312 11 6 0.000062646 -0.000020268 0.000062228 12 1 -0.000011657 0.000004982 0.000005895 13 1 0.000004841 0.000001311 0.000008249 14 1 0.000000799 -0.000000211 0.000004420 15 16 -0.000429127 0.000047831 -0.000453716 16 8 -0.000350384 0.000111520 -0.000330720 17 8 -0.000182598 0.000000115 -0.000096077 18 1 0.000008809 -0.000004383 0.000007325 19 1 0.000011622 -0.000001547 0.000004889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453716 RMS 0.000128310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015259613 at pt 51 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11888 # 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 0.093107 -1.334809 1.840984 2 6 0 0.266000 0.000267 1.887183 3 6 0 1.097459 0.718226 0.905137 4 6 0 1.736720 -0.092960 -0.164690 5 6 0 1.500527 -1.547269 -0.137610 6 6 0 0.729466 -2.131961 0.799136 7 1 0 1.846709 2.634175 0.311863 8 1 0 -0.515500 -1.863663 2.572686 9 1 0 -0.198423 0.609348 2.663259 10 6 0 1.251592 2.049551 0.998658 11 6 0 2.495899 0.448318 -1.131956 12 1 0 1.978777 -2.129804 -0.926088 13 1 0 0.554471 -3.206365 0.813234 14 1 0 2.959866 -0.131406 -1.916455 15 16 0 -1.958699 0.230868 -0.798285 16 8 0 -1.520528 -0.668282 -1.786611 17 8 0 -2.081815 1.620955 -0.623204 18 1 0 2.703296 1.505554 -1.211020 19 1 0 0.785238 2.650017 1.766119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875132 2.526240 1.487013 0.000000 5 C 2.437377 2.831732 2.526312 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 4.600671 3.452209 2.141077 2.770644 4.219756 8 H 1.088796 2.134219 3.471096 3.962463 3.392665 9 H 2.130932 1.090395 2.186815 3.497901 3.922026 10 C 3.674983 2.441400 1.343477 2.485777 3.780237 11 C 4.217977 3.780000 2.485605 1.343481 2.441692 12 H 3.441578 3.922410 3.498768 2.187933 1.090765 13 H 2.184456 3.393975 3.963041 3.470927 2.133477 14 H 4.876970 4.662822 3.485945 2.136877 2.701598 15 S 3.691476 3.494882 3.532600 3.763300 3.945188 16 O 4.025856 4.139493 4.002720 3.683922 3.552266 17 O 4.420300 3.800120 3.641227 4.210576 4.806935 18 H 4.918890 4.219616 2.770689 2.141104 3.452331 19 H 4.045181 2.702858 2.137894 3.486727 4.664014 6 7 8 9 10 6 C 0.000000 7 H 4.919525 0.000000 8 H 2.183439 5.560747 0.000000 9 H 3.442485 3.716390 2.494899 0.000000 10 C 4.218705 1.080573 4.573120 2.635835 0.000000 11 C 3.675220 2.698895 5.304542 4.657141 2.941389 12 H 2.130066 4.923968 4.305075 5.012640 4.658375 13 H 1.088653 6.002762 2.458325 4.306867 5.305187 14 H 4.043679 3.721956 5.935594 5.612244 4.021524 15 S 3.919305 4.635670 4.222952 3.901807 4.103971 16 O 3.727052 5.162180 4.630603 4.814731 4.777969 17 O 4.900075 4.163444 4.980926 3.920632 3.731720 18 H 4.600896 2.080072 6.002392 4.922722 2.699270 19 H 4.879086 1.800509 4.766107 2.436551 1.080297 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572703 2.492563 0.000000 14 H 1.080177 2.436587 4.763664 0.000000 15 S 4.472367 4.592693 4.552756 5.057057 0.000000 16 O 4.219841 3.888660 4.184098 4.514313 1.406149 17 O 4.752828 5.536095 5.684750 5.491977 1.406468 18 H 1.080283 3.717787 5.560326 1.800862 4.850708 19 H 4.021527 5.614197 5.937883 5.101634 4.467397 16 17 18 19 16 O 0.000000 17 O 2.628530 0.000000 18 H 4.785139 4.822461 0.000000 19 H 5.380479 3.871411 3.721841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903565 0.7518866 0.6941764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3976663863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 -0.000068 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128640199595E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215265 -0.000035391 0.000168251 2 6 0.000233154 -0.000020370 0.000177598 3 6 0.000109983 -0.000014666 0.000107268 4 6 0.000053551 -0.000016061 0.000063801 5 6 -0.000002053 -0.000011999 0.000041964 6 6 0.000080334 0.000002228 0.000093922 7 1 -0.000009430 -0.000007256 0.000006161 8 1 0.000030149 -0.000001082 0.000012031 9 1 0.000033793 -0.000007595 0.000011716 10 6 0.000064781 -0.000012954 0.000049613 11 6 0.000057905 -0.000018618 0.000059160 12 1 -0.000013284 0.000006122 0.000006665 13 1 0.000003480 0.000002011 0.000007661 14 1 0.000000395 0.000000115 0.000004376 15 16 -0.000372705 0.000035763 -0.000419886 16 8 -0.000329322 0.000107853 -0.000308326 17 8 -0.000175514 -0.000001715 -0.000093336 18 1 0.000008470 -0.000004888 0.000007197 19 1 0.000011047 -0.000001497 0.000004164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419886 RMS 0.000118382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018509451 at pt 51 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42398 # 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 0.106084 -1.336384 1.852208 2 6 0 0.280315 -0.001518 1.898855 3 6 0 1.104581 0.717181 0.911314 4 6 0 1.740045 -0.093809 -0.160920 5 6 0 1.500572 -1.547604 -0.135682 6 6 0 0.734230 -2.132647 0.804701 7 1 0 1.844689 2.634395 0.310647 8 1 0 -0.497570 -1.865720 2.587645 9 1 0 -0.178229 0.606908 2.678922 10 6 0 1.255417 2.049089 1.001889 11 6 0 2.499454 0.447090 -1.128224 12 1 0 1.972857 -2.129512 -0.928217 13 1 0 0.557306 -3.206756 0.817820 14 1 0 2.960765 -0.132488 -1.914392 15 16 0 -1.967214 0.231833 -0.807677 16 8 0 -1.535570 -0.664027 -1.801816 17 8 0 -2.090187 1.621238 -0.627517 18 1 0 2.709925 1.503853 -1.205493 19 1 0 0.791952 2.649387 1.771218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875153 2.526262 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875769 2.470009 1.346802 7 H 4.600679 3.452204 2.141091 2.770636 4.219804 8 H 1.088789 2.134194 3.471073 3.962473 3.392680 9 H 2.130886 1.090390 2.186825 3.497925 3.922027 10 C 3.674974 2.441385 1.343478 2.485759 3.780261 11 C 4.218053 3.780083 2.485625 1.343484 2.441661 12 H 3.441607 3.922422 3.498777 2.187929 1.090771 13 H 2.184457 3.393952 3.963021 3.470914 2.133472 14 H 4.877073 4.662919 3.485968 2.136894 2.701578 15 S 3.719256 3.525785 3.553367 3.777315 3.955188 16 O 4.061894 4.175084 4.029790 3.707741 3.574195 17 O 4.440741 3.825595 3.659490 4.222532 4.814251 18 H 4.918991 4.219730 2.770713 2.141103 3.452307 19 H 4.045164 2.702843 2.137894 3.486712 4.664027 6 7 8 9 10 6 C 0.000000 7 H 4.919542 0.000000 8 H 2.183454 5.560749 0.000000 9 H 3.442447 3.716401 2.494834 0.000000 10 C 4.218700 1.080575 4.573107 2.635843 0.000000 11 C 3.675222 2.698772 5.304613 4.657240 2.941327 12 H 2.130073 4.924025 4.305100 5.012646 4.658405 13 H 1.088662 6.002802 2.458337 4.306825 5.305200 14 H 4.043706 3.721836 5.935698 5.612355 4.021465 15 S 3.935521 4.642581 4.252975 3.936689 4.118532 16 O 3.755365 5.173803 4.667855 4.851253 4.797017 17 O 4.911235 4.170119 5.003256 3.951834 3.745810 18 H 4.600911 2.079769 6.002494 4.922868 2.699150 19 H 4.879071 1.800486 4.766089 2.436576 1.080289 11 12 13 14 15 11 C 0.000000 12 H 2.637458 0.000000 13 H 4.572703 2.492566 0.000000 14 H 1.080176 2.436515 4.763688 0.000000 15 S 4.483325 4.595067 4.565012 5.063845 0.000000 16 O 4.239071 3.901267 4.208098 4.529043 1.406127 17 O 4.763836 5.537768 5.692780 5.499429 1.406423 18 H 1.080285 3.717727 5.560342 1.800853 4.863324 19 H 4.021497 5.614211 5.937882 5.101598 4.484224 16 17 18 19 16 O 0.000000 17 O 2.628500 0.000000 18 H 4.804116 4.836209 0.000000 19 H 5.400245 3.888155 3.721784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888902 0.7450781 0.6890422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0021492238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129278061174E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203524 -0.000034150 0.000156310 2 6 0.000221900 -0.000017861 0.000167399 3 6 0.000100602 -0.000012769 0.000101873 4 6 0.000046137 -0.000014915 0.000059008 5 6 -0.000011591 -0.000010140 0.000036854 6 6 0.000068542 0.000006090 0.000086460 7 1 -0.000010462 -0.000007901 0.000006824 8 1 0.000029554 -0.000000759 0.000010032 9 1 0.000033494 -0.000008130 0.000009394 10 6 0.000057191 -0.000012193 0.000045041 11 6 0.000053363 -0.000017120 0.000056110 12 1 -0.000014697 0.000007255 0.000007599 13 1 0.000002284 0.000002714 0.000007186 14 1 0.000000036 0.000000425 0.000004344 15 16 -0.000319780 0.000024751 -0.000388581 16 8 -0.000309952 0.000104863 -0.000285980 17 8 -0.000168689 -0.000003260 -0.000090339 18 1 0.000008073 -0.000005442 0.000007030 19 1 0.000010471 -0.000001460 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388581 RMS 0.000109154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022293714 at pt 101 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72908 # 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 0.119191 -1.337938 1.863574 2 6 0 0.294908 -0.003303 1.910739 3 6 0 1.111646 0.716171 0.917535 4 6 0 1.743147 -0.094614 -0.157192 5 6 0 1.500042 -1.547832 -0.133983 6 6 0 0.738602 -2.133239 0.810141 7 1 0 1.842158 2.634677 0.309240 8 1 0 -0.479264 -1.867787 2.602871 9 1 0 -0.157372 0.604418 2.694995 10 6 0 1.259014 2.048670 1.005073 11 6 0 2.502968 0.445852 -1.124418 12 1 0 1.965969 -2.129053 -0.930781 13 1 0 0.559513 -3.207013 0.822162 14 1 0 2.961504 -0.133573 -1.912321 15 16 0 -1.975089 0.232716 -0.816908 16 8 0 -1.550714 -0.659745 -1.817196 17 8 0 -2.098838 1.621390 -0.632004 18 1 0 2.716814 1.502082 -1.199718 19 1 0 0.798562 2.648794 1.776337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 H 4.600678 3.452205 2.141106 2.770630 4.219819 8 H 1.088783 2.134172 3.471051 3.962475 3.392697 9 H 2.130844 1.090385 2.186838 3.497941 3.922029 10 C 3.674961 2.441378 1.343478 2.485742 3.780260 11 C 4.218103 3.780139 2.485643 1.343486 2.441638 12 H 3.441638 3.922435 3.498777 2.187929 1.090777 13 H 2.184459 3.393932 3.962994 3.470901 2.133469 14 H 4.877153 4.662992 3.485989 2.136911 2.701571 15 S 3.746725 3.556494 3.573507 3.790468 3.963997 16 O 4.098366 4.211264 4.057100 3.731556 3.595694 17 O 4.461523 3.851648 3.678002 4.234497 4.821196 18 H 4.919056 4.219805 2.770736 2.141103 3.452289 19 H 4.045144 2.702841 2.137895 3.486698 4.664018 6 7 8 9 10 6 C 0.000000 7 H 4.919529 0.000000 8 H 2.183471 5.560749 0.000000 9 H 3.442414 3.716437 2.494775 0.000000 10 C 4.218672 1.080576 4.573096 2.635877 0.000000 11 C 3.675216 2.698704 5.304650 4.657303 2.941289 12 H 2.130084 4.924033 4.305128 5.012654 4.658400 13 H 1.088672 6.002800 2.458355 4.306789 5.305183 14 H 4.043730 3.721757 5.935768 5.612431 4.021423 15 S 3.950842 4.648548 4.283047 3.971866 4.132400 16 O 3.783525 5.185222 4.705780 4.888699 4.816149 17 O 4.922204 4.176618 5.026111 3.984023 3.760021 18 H 4.600914 2.079603 6.002550 4.922960 2.699082 19 H 4.879034 1.800463 4.766078 2.436640 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572702 2.492574 0.000000 14 H 1.080175 2.436483 4.763716 0.000000 15 S 4.493660 4.595961 4.576297 5.069916 0.000000 16 O 4.258477 3.913012 4.231766 4.543789 1.406114 17 O 4.775037 5.538750 5.700430 5.506921 1.406385 18 H 1.080288 3.717692 5.560352 1.800845 4.875632 19 H 4.021484 5.614192 5.937850 5.101576 4.500610 16 17 18 19 16 O 0.000000 17 O 2.628441 0.000000 18 H 4.823543 4.850468 0.000000 19 H 5.420241 3.905201 3.721766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874942 0.7384391 0.6840187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6134904074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129870940414E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192244 -0.000033157 0.000144471 2 6 0.000210831 -0.000015542 0.000157178 3 6 0.000091641 -0.000011007 0.000096670 4 6 0.000039445 -0.000013977 0.000054497 5 6 -0.000019674 -0.000008520 0.000032553 6 6 0.000057988 0.000009665 0.000079755 7 1 -0.000011445 -0.000008588 0.000007541 8 1 0.000028966 -0.000000457 0.000008011 9 1 0.000033156 -0.000008699 0.000006986 10 6 0.000049987 -0.000011687 0.000040628 11 6 0.000049033 -0.000015754 0.000053101 12 1 -0.000015916 0.000008379 0.000008667 13 1 0.000001237 0.000003414 0.000006808 14 1 -0.000000283 0.000000723 0.000004316 15 16 -0.000270800 0.000014969 -0.000359983 16 8 -0.000291915 0.000102422 -0.000263602 17 8 -0.000162020 -0.000004714 -0.000087146 18 1 0.000007624 -0.000006038 0.000006834 19 1 0.000009901 -0.000001433 0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359983 RMS 0.000100640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026662582 at pt 67 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03418 # 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 0.132420 -1.339478 1.875061 2 6 0 0.309764 -0.005095 1.922811 3 6 0 1.118641 0.715193 0.923788 4 6 0 1.746024 -0.095378 -0.153511 5 6 0 1.498948 -1.547952 -0.132499 6 6 0 0.742590 -2.133743 0.815458 7 1 0 1.839089 2.635015 0.307641 8 1 0 -0.460596 -1.869875 2.618331 9 1 0 -0.135873 0.601871 2.711437 10 6 0 1.262356 2.048291 1.008201 11 6 0 2.506435 0.444599 -1.120547 12 1 0 1.958139 -2.128424 -0.933750 13 1 0 0.561105 -3.207137 0.826271 14 1 0 2.962085 -0.134663 -1.910242 15 16 0 -1.982298 0.233528 -0.825972 16 8 0 -1.565960 -0.655442 -1.832721 17 8 0 -2.107776 1.621422 -0.636656 18 1 0 2.723943 1.500233 -1.193712 19 1 0 0.805034 2.648233 1.781458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526302 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 4.600665 3.452215 2.141121 2.770626 4.219791 8 H 1.088778 2.134152 3.471028 3.962463 3.392714 9 H 2.130807 1.090381 2.186856 3.497945 3.922034 10 C 3.674940 2.441380 1.343477 2.485724 3.780230 11 C 4.218120 3.780160 2.485658 1.343487 2.441624 12 H 3.441672 3.922449 3.498766 2.187931 1.090783 13 H 2.184464 3.393913 3.962957 3.470886 2.133467 14 H 4.877202 4.663034 3.486010 2.136926 2.701579 15 S 3.773852 3.586963 3.592977 3.802732 3.971606 16 O 4.135220 4.247977 4.084613 3.755351 3.616765 17 O 4.482647 3.878264 3.696756 4.246482 4.827791 18 H 4.919077 4.219833 2.770756 2.141102 3.452278 19 H 4.045121 2.702854 2.137894 3.486684 4.663981 6 7 8 9 10 6 C 0.000000 7 H 4.919475 0.000000 8 H 2.183491 5.560744 0.000000 9 H 3.442385 3.716502 2.494722 0.000000 10 C 4.218615 1.080578 4.573085 2.635942 0.000000 11 C 3.675201 2.698702 5.304645 4.657319 2.941280 12 H 2.130098 4.923980 4.305160 5.012663 4.658351 13 H 1.088682 6.002746 2.458378 4.306759 5.305127 14 H 4.043750 3.721726 5.935796 5.612463 4.021402 15 S 3.965259 4.653517 4.313132 4.007272 4.145520 16 O 3.811512 5.196404 4.744316 4.927003 4.835327 17 O 4.932999 4.182919 5.049485 4.017165 3.774330 18 H 4.600902 2.079605 6.002548 4.922986 2.699078 19 H 4.878969 1.800439 4.766075 2.436753 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.637417 0.000000 13 H 4.572699 2.492589 0.000000 14 H 1.080176 2.436499 4.763749 0.000000 15 S 4.503337 4.595376 4.586610 5.075247 0.000000 16 O 4.278047 3.923914 4.255090 4.558554 1.406111 17 O 4.786440 5.539068 5.707720 5.514468 1.406355 18 H 1.080290 3.717686 5.560353 1.800837 4.887584 19 H 4.021492 5.614130 5.937780 5.101571 4.516493 16 17 18 19 16 O 0.000000 17 O 2.628355 0.000000 18 H 4.843402 4.865235 0.000000 19 H 5.440420 3.922509 3.721794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861783 0.7319719 0.6791070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2320409826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130421651680E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181494 -0.000032399 0.000132833 2 6 0.000200042 -0.000013404 0.000147037 3 6 0.000083140 -0.000009364 0.000091706 4 6 0.000033423 -0.000013223 0.000050248 5 6 -0.000026463 -0.000007114 0.000028955 6 6 0.000048590 0.000012974 0.000073751 7 1 -0.000012380 -0.000009319 0.000008312 8 1 0.000028396 -0.000000177 0.000005982 9 1 0.000032796 -0.000009297 0.000004514 10 6 0.000043199 -0.000011421 0.000036399 11 6 0.000044916 -0.000014509 0.000050154 12 1 -0.000016960 0.000009489 0.000009847 13 1 0.000000329 0.000004111 0.000006521 14 1 -0.000000563 0.000001007 0.000004296 15 16 -0.000226155 0.000006597 -0.000334111 16 8 -0.000274869 0.000100351 -0.000241254 17 8 -0.000155416 -0.000006220 -0.000083815 18 1 0.000007136 -0.000006664 0.000006617 19 1 0.000009345 -0.000001416 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334111 RMS 0.000092839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031743936 at pt 287 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33927 # 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 0.145764 -1.341009 1.886650 2 6 0 0.324874 -0.006901 1.935049 3 6 0 1.125555 0.714241 0.930063 4 6 0 1.748676 -0.096104 -0.149877 5 6 0 1.497302 -1.547968 -0.131219 6 6 0 0.746199 -2.134160 0.820654 7 1 0 1.835458 2.635403 0.305851 8 1 0 -0.441573 -1.871993 2.633993 9 1 0 -0.113748 0.599257 2.728212 10 6 0 1.265422 2.047946 1.011263 11 6 0 2.509848 0.443327 -1.116616 12 1 0 1.949390 -2.127624 -0.937095 13 1 0 0.562096 -3.207131 0.830160 14 1 0 2.962509 -0.135763 -1.908156 15 16 0 -1.988830 0.234284 -0.834874 16 8 0 -1.581295 -0.651127 -1.848344 17 8 0 -2.117004 1.621344 -0.641464 18 1 0 2.731293 1.498301 -1.187492 19 1 0 0.811334 2.647697 1.786566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526283 1.473582 0.000000 6 C 1.458066 2.438159 2.875633 2.469931 1.346788 7 H 4.600635 3.452234 2.141137 2.770623 4.219712 8 H 1.088775 2.134135 3.471004 3.962436 3.392731 9 H 2.130776 1.090378 2.186877 3.497934 3.922040 10 C 3.674909 2.441394 1.343475 2.485706 3.780163 11 C 4.218099 3.780142 2.485670 1.343486 2.441621 12 H 3.441710 3.922465 3.498740 2.187937 1.090789 13 H 2.184471 3.393896 3.962906 3.470869 2.133467 14 H 4.877215 4.663041 3.486029 2.136939 2.701603 15 S 3.800623 3.617163 3.611753 3.814096 3.978023 16 O 4.172392 4.285157 4.112276 3.779093 3.637390 17 O 4.504111 3.905428 3.715740 4.258493 4.834056 18 H 4.919044 4.219804 2.770773 2.141100 3.452275 19 H 4.045093 2.702884 2.137893 3.486670 4.663910 6 7 8 9 10 6 C 0.000000 7 H 4.919373 0.000000 8 H 2.183514 5.560731 0.000000 9 H 3.442361 3.716601 2.494679 0.000000 10 C 4.218522 1.080580 4.573074 2.636043 0.000000 11 C 3.675175 2.698780 5.304589 4.657281 2.941304 12 H 2.130116 4.923852 4.305197 5.012673 4.658250 13 H 1.088693 6.002629 2.458406 4.306734 5.305026 14 H 4.043764 3.721751 5.935772 5.612443 4.021406 15 S 3.978779 4.657447 4.343207 4.042860 4.157854 16 O 3.839292 5.207306 4.783391 4.966087 4.854497 17 O 4.943635 4.188995 5.073371 4.051223 3.788707 18 H 4.600872 2.079806 6.002475 4.922933 2.699150 19 H 4.878871 1.800416 4.766079 2.436921 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637448 0.000000 13 H 4.572693 2.492611 0.000000 14 H 1.080178 2.436571 4.763786 0.000000 15 S 4.512337 4.593326 4.595965 5.079826 0.000000 16 O 4.297756 3.933975 4.278044 4.573328 1.406115 17 O 4.798047 5.538747 5.714667 5.522082 1.406332 18 H 1.080293 3.717715 5.560344 1.800829 4.899147 19 H 4.021525 5.614017 5.937663 5.101586 4.531824 16 17 18 19 16 O 0.000000 17 O 2.628244 0.000000 18 H 4.863659 4.880499 0.000000 19 H 5.460722 3.940037 3.721877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849522 0.7256777 0.6743075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8581590419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130932924296E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171316 -0.000031867 0.000121465 2 6 0.000189622 -0.000011428 0.000137058 3 6 0.000075101 -0.000007823 0.000087001 4 6 0.000028029 -0.000012638 0.000046262 5 6 -0.000032101 -0.000005900 0.000025967 6 6 0.000040275 0.000016037 0.000068409 7 1 -0.000013269 -0.000010094 0.000009135 8 1 0.000027854 0.000000085 0.000003957 9 1 0.000032422 -0.000009921 0.000001993 10 6 0.000036873 -0.000011391 0.000032395 11 6 0.000041016 -0.000013367 0.000047284 12 1 -0.000017851 0.000010586 0.000011123 13 1 -0.000000453 0.000004804 0.000006313 14 1 -0.000000811 0.000001279 0.000004279 15 16 -0.000186120 -0.000000194 -0.000310892 16 8 -0.000258522 0.000098465 -0.000219045 17 8 -0.000148807 -0.000007913 -0.000080408 18 1 0.000006618 -0.000007315 0.000006385 19 1 0.000008809 -0.000001407 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310892 RMS 0.000085729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037571504 at pt 382 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64437 # 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 0.159223 -1.342541 1.898323 2 6 0 0.340229 -0.008728 1.947431 3 6 0 1.132379 0.713312 0.936352 4 6 0 1.751100 -0.096797 -0.146295 5 6 0 1.495117 -1.547880 -0.130134 6 6 0 0.749439 -2.134494 0.825731 7 1 0 1.831243 2.635834 0.303873 8 1 0 -0.422198 -1.874153 2.649830 9 1 0 -0.091012 0.596567 2.745282 10 6 0 1.268189 2.047628 1.014255 11 6 0 2.513200 0.442033 -1.112634 12 1 0 1.939747 -2.126650 -0.940789 13 1 0 0.562501 -3.206997 0.833840 14 1 0 2.962774 -0.136875 -1.906068 15 16 0 -1.994688 0.235000 -0.843622 16 8 0 -1.596692 -0.646810 -1.864014 17 8 0 -2.126519 1.621166 -0.646418 18 1 0 2.738844 1.496280 -1.181074 19 1 0 0.817436 2.647181 1.791649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.600586 3.452262 2.141152 2.770621 4.219574 8 H 1.088772 2.134121 3.470978 3.962390 3.392749 9 H 2.130750 1.090375 2.186902 3.497906 3.922049 10 C 3.674865 2.441420 1.343471 2.485686 3.780053 11 C 4.218030 3.780078 2.485680 1.343482 2.441630 12 H 3.441751 3.922482 3.498697 2.187947 1.090794 13 H 2.184480 3.393879 3.962839 3.470848 2.133469 14 H 4.877184 4.663005 3.486046 2.136951 2.701647 15 S 3.827040 3.647084 3.629826 3.824563 3.983273 16 O 4.209805 4.322722 4.140025 3.802734 3.657533 17 O 4.525912 3.933123 3.734939 4.270533 4.840005 18 H 4.918947 4.219709 2.770787 2.141098 3.452281 19 H 4.045060 2.702933 2.137890 3.486656 4.663800 6 7 8 9 10 6 C 0.000000 7 H 4.919214 0.000000 8 H 2.183540 5.560710 0.000000 9 H 3.442343 3.716739 2.494645 0.000000 10 C 4.218387 1.080582 4.573061 2.636184 0.000000 11 C 3.675134 2.698948 5.304472 4.657179 2.941368 12 H 2.130138 4.923637 4.305239 5.012685 4.658088 13 H 1.088703 6.002437 2.458440 4.306715 5.304869 14 H 4.043768 3.721843 5.935687 5.612362 4.021437 15 S 3.991426 4.660311 4.373266 4.078596 4.169376 16 O 3.866816 5.217875 4.822924 5.005863 4.873600 17 O 4.954124 4.194817 5.097766 4.086162 3.803124 18 H 4.600818 2.080237 6.002319 4.922788 2.699310 19 H 4.878733 1.800392 4.766092 2.437152 1.080270 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436709 4.763828 0.000000 15 S 4.520651 4.589838 4.604393 5.083652 0.000000 16 O 4.317564 3.943180 4.300592 4.588086 1.406126 17 O 4.809855 5.537806 5.721289 5.529768 1.406316 18 H 1.080295 3.717784 5.560321 1.800822 4.910298 19 H 4.021586 5.613845 5.937491 5.101623 4.546571 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 4.884272 4.896245 0.000000 19 H 5.481082 3.957745 3.722024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838250 0.7195564 0.6696196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4921779759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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 exo\exo TS IRC.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407361130E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161721 -0.000031541 0.000110423 2 6 0.000179622 -0.000009606 0.000127288 3 6 0.000067549 -0.000006385 0.000082584 4 6 0.000023217 -0.000012193 0.000042511 5 6 -0.000036703 -0.000004875 0.000023533 6 6 0.000032974 0.000018881 0.000063670 7 1 -0.000014113 -0.000010909 0.000010007 8 1 0.000027342 0.000000332 0.000001938 9 1 0.000032038 -0.000010555 -0.000000537 10 6 0.000031024 -0.000011575 0.000028631 11 6 0.000037325 -0.000012309 0.000044500 12 1 -0.000018608 0.000011671 0.000012478 13 1 -0.000001119 0.000005492 0.000006174 14 1 -0.000001030 0.000001543 0.000004269 15 16 -0.000150859 -0.000005261 -0.000290111 16 8 -0.000242615 0.000096527 -0.000197189 17 8 -0.000142140 -0.000009843 -0.000076974 18 1 0.000006070 -0.000007986 0.000006138 19 1 0.000008305 -0.000001408 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290111 RMS 0.000079269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044138415 at pt 382 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94947 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94947 2 -0.02263 -14.64437 3 -0.02258 -14.33927 4 -0.02252 -14.03418 5 -0.02246 -13.72908 6 -0.02240 -13.42398 7 -0.02233 -13.11888 8 -0.02226 -12.81378 9 -0.02218 -12.50868 10 -0.02209 -12.20358 11 -0.02200 -11.89847 12 -0.02191 -11.59337 13 -0.02180 -11.28827 14 -0.02169 -10.98317 15 -0.02157 -10.67807 16 -0.02144 -10.37297 17 -0.02131 -10.06787 18 -0.02116 -9.76277 19 -0.02100 -9.45767 20 -0.02083 -9.15256 21 -0.02064 -8.84746 22 -0.02044 -8.54235 23 -0.02022 -8.23724 24 -0.01998 -7.93213 25 -0.01972 -7.62702 26 -0.01944 -7.32192 27 -0.01913 -7.01681 28 -0.01880 -6.71172 29 -0.01843 -6.40663 30 -0.01803 -6.10154 31 -0.01759 -5.79646 32 -0.01712 -5.49139 33 -0.01659 -5.18631 34 -0.01602 -4.88122 35 -0.01540 -4.57613 36 -0.01471 -4.27103 37 -0.01396 -3.96593 38 -0.01314 -3.66082 39 -0.01224 -3.35571 40 -0.01126 -3.05059 41 -0.01020 -2.74548 42 -0.00906 -2.44037 43 -0.00783 -2.13527 44 -0.00654 -1.83018 45 -0.00518 -1.52511 46 -0.00380 -1.22005 47 -0.00246 -0.91501 48 -0.00126 -0.60999 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00469 0.91519 54 -0.00846 1.22027 55 -0.01299 1.52535 56 -0.01785 1.83039 57 -0.02261 2.13532 58 -0.02692 2.44002 59 -0.03054 2.74433 60 -0.03346 3.04843 61 -0.03574 3.35257 62 -0.03745 3.65641 63 -0.03871 3.95975 64 -0.03964 4.26331 65 -0.04035 4.56736 66 -0.04090 4.87174 67 -0.04131 5.17636 68 -0.04161 5.48113 69 -0.04179 5.78581 70 -0.04188 6.08689 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159223 -1.342541 1.898323 2 6 0 0.340229 -0.008728 1.947431 3 6 0 1.132379 0.713312 0.936352 4 6 0 1.751100 -0.096797 -0.146295 5 6 0 1.495117 -1.547880 -0.130134 6 6 0 0.749439 -2.134494 0.825731 7 1 0 1.831243 2.635834 0.303873 8 1 0 -0.422198 -1.874153 2.649830 9 1 0 -0.091012 0.596567 2.745282 10 6 0 1.268189 2.047628 1.014255 11 6 0 2.513200 0.442033 -1.112634 12 1 0 1.939747 -2.126650 -0.940789 13 1 0 0.562501 -3.206997 0.833840 14 1 0 2.962774 -0.136875 -1.906068 15 16 0 -1.994688 0.235000 -0.843622 16 8 0 -1.596692 -0.646810 -1.864014 17 8 0 -2.126519 1.621166 -0.646418 18 1 0 2.738844 1.496280 -1.181074 19 1 0 0.817436 2.647181 1.791649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437502 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.600586 3.452262 2.141152 2.770621 4.219574 8 H 1.088772 2.134121 3.470978 3.962390 3.392749 9 H 2.130750 1.090375 2.186902 3.497906 3.922049 10 C 3.674865 2.441420 1.343471 2.485686 3.780053 11 C 4.218030 3.780078 2.485680 1.343482 2.441630 12 H 3.441751 3.922482 3.498697 2.187947 1.090794 13 H 2.184480 3.393879 3.962839 3.470848 2.133469 14 H 4.877184 4.663005 3.486046 2.136951 2.701647 15 S 3.827040 3.647084 3.629826 3.824563 3.983273 16 O 4.209805 4.322722 4.140025 3.802734 3.657533 17 O 4.525912 3.933123 3.734939 4.270533 4.840005 18 H 4.918947 4.219709 2.770787 2.141098 3.452281 19 H 4.045060 2.702933 2.137890 3.486656 4.663800 6 7 8 9 10 6 C 0.000000 7 H 4.919214 0.000000 8 H 2.183540 5.560710 0.000000 9 H 3.442343 3.716739 2.494645 0.000000 10 C 4.218387 1.080582 4.573061 2.636184 0.000000 11 C 3.675134 2.698948 5.304472 4.657179 2.941368 12 H 2.130138 4.923637 4.305239 5.012685 4.658088 13 H 1.088703 6.002437 2.458440 4.306715 5.304869 14 H 4.043768 3.721843 5.935687 5.612362 4.021437 15 S 3.991426 4.660311 4.373266 4.078596 4.169376 16 O 3.866816 5.217875 4.822924 5.005863 4.873600 17 O 4.954124 4.194817 5.097766 4.086162 3.803124 18 H 4.600818 2.080237 6.002319 4.922788 2.699310 19 H 4.878733 1.800392 4.766092 2.437152 1.080270 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436709 4.763828 0.000000 15 S 4.520651 4.589838 4.604393 5.083652 0.000000 16 O 4.317564 3.943180 4.300592 4.588086 1.406126 17 O 4.809855 5.537806 5.721289 5.529768 1.406316 18 H 1.080295 3.717784 5.560321 1.800822 4.910298 19 H 4.021586 5.613845 5.937491 5.101623 4.546571 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 4.884272 4.896245 0.000000 19 H 5.481082 3.957745 3.722024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838250 0.7195564 0.6696196 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 1 1 C 1S 0.00315 -0.00307 0.33849 0.37255 -0.16793 2 1PX 0.00002 -0.00056 0.06432 0.03432 0.01691 3 1PY 0.00135 0.00049 0.07224 -0.00723 -0.13583 4 1PZ -0.00158 0.00154 -0.08004 -0.05438 -0.05635 5 2 C 1S 0.00440 -0.00017 0.35448 0.14072 -0.37599 6 1PX -0.00049 -0.00068 0.04818 -0.04995 -0.01431 7 1PY -0.00004 0.00194 -0.06259 -0.18046 -0.03403 8 1PZ -0.00254 0.00016 -0.08868 0.03088 0.01608 9 3 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30360 10 1PX -0.00222 -0.00114 -0.00397 -0.07912 0.08650 11 1PY -0.00084 0.00194 -0.06723 -0.14240 -0.11088 12 1PZ -0.00151 0.00051 -0.01136 0.08615 -0.14904 13 4 C 1S 0.00469 -0.00339 0.38869 -0.30510 0.30415 14 1PX -0.00237 0.00076 -0.04048 -0.06633 0.08187 15 1PY 0.00025 0.00158 -0.01822 -0.15878 -0.11527 16 1PZ 0.00030 0.00033 0.05296 0.05943 -0.14585 17 5 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 18 1PX -0.00137 0.00172 -0.04705 -0.09402 0.01372 19 1PY 0.00139 -0.00058 0.06676 -0.11809 0.03232 20 1PZ 0.00047 -0.00060 0.08565 0.10951 -0.01147 21 6 C 1S 0.00286 -0.00513 0.33346 0.36338 0.18081 22 1PX -0.00033 0.00024 0.02645 -0.01510 0.08287 23 1PY 0.00170 -0.00158 0.12205 0.05667 0.00688 24 1PZ -0.00054 0.00110 -0.00941 0.03606 -0.12037 25 7 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 26 8 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 27 9 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17454 28 10 C 1S 0.00250 0.00183 0.18886 -0.33444 -0.30809 29 1PX -0.00093 -0.00080 -0.00885 -0.01049 0.03943 30 1PY -0.00155 -0.00038 -0.10681 0.10192 0.09673 31 1PZ -0.00063 -0.00007 -0.00978 0.03637 -0.03751 32 11 C 1S 0.00172 -0.00138 0.18628 -0.33610 0.30354 33 1PX -0.00117 0.00062 -0.06110 0.06357 -0.04862 34 1PY -0.00026 0.00069 -0.03844 0.00861 -0.08677 35 1PZ 0.00067 -0.00040 0.07838 -0.08867 0.04897 36 12 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 37 13 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 38 14 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 39 15 S 1S 0.63514 0.00094 -0.00405 0.00173 -0.00085 40 1PX 0.05468 -0.09968 0.00615 -0.00123 -0.00239 41 1PY 0.10318 0.42723 0.00026 0.00010 0.00266 42 1PZ -0.16983 0.22913 0.00889 0.00239 -0.00213 43 1D 0 -0.01438 -0.05051 -0.00026 -0.00029 -0.00056 44 1D+1 -0.02640 0.02179 0.00068 0.00012 -0.00007 45 1D-1 0.07706 -0.03635 -0.00137 -0.00014 -0.00022 46 1D+2 -0.08032 -0.03724 0.00106 -0.00038 -0.00050 47 1D-2 -0.03495 0.00924 0.00053 -0.00018 -0.00018 48 16 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00299 49 1PX -0.06809 0.05412 0.00350 0.00005 0.00058 50 1PY 0.18494 -0.09793 -0.00324 -0.00079 -0.00036 51 1PZ 0.16961 -0.14059 -0.00127 0.00036 -0.00076 52 17 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00585 53 1PX 0.03349 0.01077 0.00172 -0.00076 -0.00117 54 1PY -0.24935 -0.17998 0.00140 -0.00127 -0.00101 55 1PZ -0.06373 -0.00829 0.00209 0.00003 -0.00147 56 18 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 57 19 H 1S 0.00092 0.00101 0.06277 -0.11326 -0.13942 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 1 1 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 2 1PX -0.04992 -0.02682 -0.03981 0.00278 0.09435 3 1PY 0.16313 -0.22718 0.19931 -0.00082 -0.00996 4 1PZ 0.11249 -0.01574 0.10746 0.00403 -0.14303 5 2 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 6 1PX -0.07163 -0.06747 -0.10105 0.00442 0.10623 7 1PY -0.16710 -0.12492 0.08346 -0.00400 0.24575 8 1PZ 0.06654 0.07107 0.16899 0.00322 -0.10021 9 3 C 1S -0.14580 -0.16491 -0.22667 0.00249 0.19487 10 1PX -0.02241 0.06903 -0.14115 0.00662 -0.10981 11 1PY -0.18818 0.24374 0.14104 -0.00162 -0.07631 12 1PZ -0.00495 -0.04757 0.23954 -0.00040 0.14729 13 4 C 1S 0.14645 -0.16436 -0.22530 0.00611 -0.19660 14 1PX 0.10939 0.12875 0.11578 0.00108 0.02308 15 1PY 0.08558 0.16484 -0.19662 -0.00121 0.19772 16 1PZ -0.13543 -0.14542 -0.21265 0.00416 0.01796 17 5 C 1S -0.28347 -0.21023 0.27504 0.00058 -0.14568 18 1PX 0.08501 -0.05733 0.06844 0.00309 -0.12249 19 1PY 0.15159 -0.13593 -0.14482 0.00394 -0.22551 20 1PZ -0.08699 0.05185 -0.13580 0.00046 0.12515 21 6 C 1S -0.29238 0.28340 -0.08730 -0.00242 0.24231 22 1PX -0.10549 -0.12719 0.12701 0.00118 0.02139 23 1PY 0.04131 -0.08943 -0.02348 0.00157 -0.14873 24 1PZ 0.16650 0.16617 -0.19305 0.00366 -0.06923 25 7 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 26 8 H 1S 0.14131 0.19550 -0.04441 0.00305 -0.19625 27 9 H 1S 0.11526 -0.08855 0.25080 -0.00146 0.07767 28 10 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 29 1PX 0.01107 0.03913 -0.05167 0.00243 -0.05473 30 1PY 0.03653 0.09496 0.14541 -0.00098 -0.21356 31 1PZ -0.00811 -0.03689 0.10682 0.00008 0.03737 32 11 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 33 1PX -0.01932 0.04730 0.09759 -0.00190 0.11600 34 1PY -0.02551 0.08474 -0.04905 -0.00207 0.14198 35 1PZ 0.02211 -0.04794 -0.15220 0.00461 -0.13111 36 12 H 1S -0.11517 -0.08606 0.24814 -0.00042 -0.08025 37 13 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 38 14 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 39 15 S 1S 0.00115 -0.00199 -0.00398 -0.51942 -0.00596 40 1PX -0.00018 -0.00382 -0.00221 0.01885 0.00141 41 1PY -0.00072 0.00031 0.00011 0.03411 0.00043 42 1PZ 0.00129 -0.00259 -0.00028 -0.05553 0.00089 43 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 44 1D+1 0.00004 -0.00012 -0.00012 -0.00505 0.00005 45 1D-1 -0.00001 0.00023 0.00040 0.01220 0.00027 46 1D+2 0.00004 -0.00047 -0.00031 -0.01411 -0.00010 47 1D-2 -0.00005 -0.00007 -0.00011 -0.00574 0.00004 48 16 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 49 1PX -0.00049 -0.00196 0.00026 0.08698 0.00118 50 1PY 0.00029 -0.00016 -0.00198 -0.17913 -0.00281 51 1PZ 0.00011 -0.00126 -0.00204 -0.22680 -0.00279 52 17 O 1S -0.00085 0.00321 0.00403 0.52098 0.00520 53 1PX -0.00061 -0.00114 -0.00074 -0.02473 0.00038 54 1PY -0.00044 0.00085 0.00201 0.29948 0.00317 55 1PZ 0.00010 -0.00078 0.00108 0.03023 0.00135 56 18 H 1S 0.13992 0.19790 0.07835 -0.00443 0.21314 57 19 H 1S -0.15371 0.14321 0.18623 -0.00063 -0.16542 11 12 13 14 15 O O O O O Eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 1 1 C 1S -0.02833 -0.03319 -0.18333 -0.00259 -0.00139 2 1PX 0.19866 -0.07773 0.09330 -0.03299 -0.02013 3 1PY 0.22180 0.26221 0.07030 0.00162 0.00165 4 1PZ -0.24535 0.18115 -0.12081 -0.01370 -0.01120 5 2 C 1S -0.00812 0.07259 0.17212 -0.00308 -0.00339 6 1PX 0.08792 -0.15336 -0.07749 -0.03534 -0.01931 7 1PY -0.21406 -0.18183 0.14050 0.00728 0.00313 8 1PZ -0.18454 0.18890 0.15283 -0.01983 -0.01318 9 3 C 1S -0.10136 -0.02623 -0.21247 -0.00498 -0.00015 10 1PX -0.01957 0.17756 -0.02096 -0.03885 -0.01228 11 1PY -0.15823 -0.00086 -0.16710 0.00171 0.00207 12 1PZ -0.00864 -0.25745 0.00315 -0.03008 -0.01059 13 4 C 1S -0.10067 -0.02314 0.21363 -0.00177 0.00009 14 1PX -0.08787 -0.03910 0.09685 -0.03443 -0.00924 15 1PY -0.06501 0.28409 0.07646 0.00747 0.00276 16 1PZ 0.11264 0.12289 -0.11513 -0.02137 -0.00564 17 5 C 1S -0.01093 0.06930 -0.17602 -0.00235 0.00008 18 1PX -0.13982 -0.07760 -0.09516 -0.02447 -0.01077 19 1PY 0.09675 -0.28777 0.10239 0.00178 0.00073 20 1PZ 0.22935 0.04150 0.16912 -0.02372 -0.00978 21 6 C 1S -0.03048 -0.02513 0.18720 -0.00189 -0.00196 22 1PX 0.08283 0.17053 -0.02955 -0.02722 -0.01457 23 1PY 0.36678 -0.07661 -0.16201 -0.00562 0.00134 24 1PZ -0.03373 -0.27109 0.00424 -0.01759 -0.01029 25 7 H 1S 0.18493 0.17798 0.11058 0.00367 0.00048 26 8 H 1S -0.26779 0.00671 -0.20882 0.00415 0.00138 27 9 H 1S -0.18924 0.09220 0.24392 0.00173 -0.00109 28 10 C 1S 0.09142 -0.03309 0.03469 -0.00216 -0.00023 29 1PX 0.06095 0.19292 -0.00083 -0.02172 -0.00659 30 1PY 0.26812 -0.00253 0.35402 0.00968 0.00079 31 1PZ -0.03592 -0.28176 0.07755 -0.01825 -0.00593 32 11 C 1S 0.08944 -0.03358 -0.03481 -0.00088 0.00004 33 1PX 0.14366 -0.04611 -0.20960 -0.01755 -0.00465 34 1PY 0.16203 0.30867 -0.08686 0.00666 0.00261 35 1PZ -0.16689 0.14025 0.28352 -0.01259 -0.00232 36 12 H 1S -0.18358 0.08513 -0.24331 0.00415 0.00202 37 13 H 1S -0.26201 0.01476 0.20772 0.00646 0.00016 38 14 H 1S 0.10282 -0.19875 -0.19125 -0.00120 -0.00111 39 15 S 1S -0.00106 -0.00013 0.00029 -0.00062 0.12059 40 1PX 0.00564 -0.00411 -0.00179 0.57624 -0.15339 41 1PY -0.00175 0.00090 -0.00102 0.02488 -0.27945 42 1PZ 0.00274 -0.00310 0.00080 0.20486 0.45524 43 1D 0 -0.00025 0.00011 0.00016 -0.02098 -0.04082 44 1D+1 -0.00006 0.00013 0.00007 -0.03168 0.00426 45 1D-1 -0.00008 -0.00034 0.00039 0.00668 0.09507 46 1D+2 0.00023 -0.00008 -0.00009 0.00877 -0.04446 47 1D-2 -0.00002 -0.00010 -0.00005 0.02163 -0.03704 48 16 O 1S -0.00004 -0.00038 0.00022 0.00135 0.08744 49 1PX 0.00380 -0.00324 -0.00213 0.52079 -0.09433 50 1PY -0.00091 0.00076 -0.00060 0.02111 -0.46454 51 1PZ 0.00240 -0.00176 0.00039 0.18446 0.31146 52 17 O 1S 0.00308 -0.00075 0.00044 0.00086 0.08622 53 1PX 0.00305 -0.00330 -0.00125 0.52112 -0.19033 54 1PY 0.00309 -0.00077 0.00041 0.02287 -0.05636 55 1PZ 0.00182 -0.00348 0.00170 0.18612 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0.10821 0.41235 -0.21016 0.32966 20 1PZ -0.00193 0.10444 -0.02464 -0.02357 -0.11154 21 6 C 1S 0.00078 0.08626 0.00002 -0.18345 -0.15683 22 1PX -0.00012 -0.13525 0.03764 0.13217 0.19522 23 1PY -0.00060 0.12992 0.10871 -0.22895 -0.10256 24 1PZ -0.00046 0.23351 -0.02325 -0.25496 -0.31906 25 7 H 1S 0.00048 0.11021 -0.12474 -0.00425 0.09777 26 8 H 1S -0.00064 -0.10387 0.15981 0.07143 -0.07466 27 9 H 1S 0.00024 -0.20096 -0.02444 0.03512 0.13202 28 10 C 1S -0.00123 -0.00981 -0.05518 0.06271 -0.03856 29 1PX 0.00106 -0.04261 0.04941 -0.02248 -0.02620 30 1PY -0.00017 0.05067 0.14150 -0.02034 0.01641 31 1PZ 0.00037 0.07422 -0.03586 0.03125 0.04044 32 11 C 1S -0.00010 0.02381 -0.05403 -0.05815 0.03638 33 1PX 0.00152 -0.05633 0.05805 0.00017 -0.00983 34 1PY -0.00030 0.02572 0.12155 0.03352 0.04774 35 1PZ 0.00046 0.08822 -0.05805 0.00473 0.02813 36 12 H 1S -0.00124 0.19017 0.03503 -0.03141 -0.12638 37 13 H 1S -0.00096 0.05097 0.17043 -0.07796 0.08306 38 14 H 1S -0.00033 0.13947 0.07949 0.10884 0.03998 39 15 S 1S -0.00004 0.00004 -0.00005 0.00001 -0.00004 40 1PX -0.15339 0.00013 -0.00008 0.00010 -0.00008 41 1PY 0.65606 0.00090 0.00074 0.00018 -0.00037 42 1PZ 0.35127 0.00118 0.00002 -0.00002 -0.00034 43 1D 0 0.18834 0.00037 0.00019 0.00009 -0.00016 44 1D+1 -0.08465 -0.00024 -0.00002 0.00002 0.00008 45 1D-1 0.13594 0.00028 0.00009 -0.00004 -0.00012 46 1D+2 0.14093 0.00020 0.00015 0.00007 -0.00007 47 1D-2 -0.04030 -0.00009 -0.00008 -0.00008 0.00003 48 16 O 1S 0.19682 0.00035 0.00013 0.00003 -0.00009 49 1PX -0.12002 -0.00041 -0.00016 0.00000 0.00017 50 1PY 0.09106 0.00032 -0.00004 -0.00002 -0.00006 51 1PZ 0.32939 0.00041 0.00028 0.00005 -0.00013 52 17 O 1S -0.19702 -0.00027 -0.00020 -0.00005 0.00010 53 1PX 0.01717 -0.00014 -0.00012 -0.00012 0.00003 54 1PY 0.34997 0.00054 0.00033 0.00009 -0.00019 55 1PZ -0.09202 -0.00036 0.00001 -0.00004 0.00005 56 18 H 1S 0.00011 -0.07087 -0.14628 0.01456 -0.11005 57 19 H 1S 0.00068 -0.15579 0.03048 -0.11343 -0.03517 41 42 43 44 45 V V V V V Eigenvalues -- 0.18830 0.19675 0.19810 0.21134 0.21482 1 1 C 1S 0.20917 0.37190 -0.06501 -0.32808 -0.07387 2 1PX 0.11268 0.00639 0.13320 0.07099 -0.03223 3 1PY 0.37887 0.07757 0.19570 -0.03446 -0.02955 4 1PZ -0.07409 0.01851 -0.15296 -0.12196 0.04134 5 2 C 1S -0.31008 -0.15167 -0.22598 0.13871 -0.18056 6 1PX -0.05234 0.03040 0.06748 -0.05025 0.11997 7 1PY 0.30910 0.22365 0.01209 -0.21576 -0.26428 8 1PZ 0.14638 0.00254 -0.10354 0.02826 -0.24605 9 3 C 1S 0.20132 0.24379 -0.13492 0.23573 0.11344 10 1PX -0.04430 0.06795 -0.00958 0.04042 0.00544 11 1PY 0.07503 0.26060 -0.17375 0.29914 0.17450 12 1PZ 0.08199 -0.04218 -0.01889 0.00581 0.03133 13 4 C 1S 0.16123 -0.18273 -0.25603 -0.17356 0.15912 14 1PX 0.04710 -0.08717 -0.16624 -0.13212 0.11424 15 1PY -0.06646 -0.11880 -0.12123 -0.12152 0.07745 16 1PZ -0.08141 0.09640 0.20549 0.16198 -0.14672 17 5 C 1S -0.26135 0.26094 -0.09314 -0.10274 -0.07058 18 1PX 0.16596 -0.13230 -0.06219 0.08488 -0.15014 19 1PY -0.02358 -0.12854 0.05962 0.08184 0.04721 20 1PZ -0.25328 0.16397 0.11065 -0.10546 0.23608 21 6 C 1S 0.14135 -0.30726 -0.20330 0.25794 -0.06700 22 1PX 0.18674 -0.10247 0.02806 0.01462 -0.05907 23 1PY 0.22088 -0.18831 0.17568 -0.08619 -0.02801 24 1PZ -0.21992 0.10110 0.00178 -0.04098 0.07972 25 7 H 1S 0.11054 -0.07116 0.05595 -0.10301 0.16072 26 8 H 1S 0.13183 -0.26889 0.30184 0.33246 -0.00637 27 9 H 1S -0.05285 0.01648 0.26732 -0.03018 0.46241 28 10 C 1S -0.13198 -0.18175 0.07403 -0.12143 -0.08667 29 1PX -0.03790 0.05237 -0.02430 0.03371 -0.11122 30 1PY 0.15979 0.32773 -0.21951 0.36119 0.18095 31 1PZ 0.08821 -0.01054 -0.01059 0.02316 0.19876 32 11 C 1S -0.10638 0.14287 0.16234 0.09316 -0.10523 33 1PX 0.08322 -0.12192 -0.21021 -0.15520 0.14863 34 1PY -0.03697 -0.09468 -0.15297 -0.14888 -0.06394 35 1PZ -0.13018 0.15237 0.26765 0.18681 -0.22987 36 12 H 1S -0.06477 -0.10887 0.20723 0.01384 0.29179 37 13 H 1S 0.14761 0.05462 0.33166 -0.27058 0.01006 38 14 H 1S -0.08161 0.00145 0.06126 0.03338 -0.18199 39 15 S 1S 0.00006 0.00025 -0.00104 0.00005 -0.00036 40 1PX 0.00025 0.00052 -0.00227 -0.00002 -0.00062 41 1PY -0.00015 -0.00062 0.00138 0.00023 0.00015 42 1PZ 0.00007 0.00035 -0.00124 -0.00016 -0.00077 43 1D 0 0.00005 -0.00018 0.00029 0.00008 0.00020 44 1D+1 -0.00004 -0.00018 0.00068 -0.00007 0.00036 45 1D-1 -0.00007 -0.00015 0.00044 0.00000 0.00000 46 1D+2 -0.00016 -0.00018 0.00056 0.00000 -0.00003 47 1D-2 0.00000 0.00013 -0.00046 0.00010 -0.00015 48 16 O 1S -0.00004 -0.00008 0.00019 0.00000 -0.00007 49 1PX -0.00004 0.00005 -0.00012 -0.00002 0.00006 50 1PY 0.00002 0.00001 0.00026 -0.00013 0.00004 51 1PZ -0.00009 -0.00025 0.00048 0.00010 0.00007 52 17 O 1S 0.00003 0.00012 -0.00025 -0.00002 0.00000 53 1PX -0.00012 -0.00013 0.00041 0.00015 0.00011 54 1PY -0.00002 -0.00015 0.00023 0.00009 -0.00005 55 1PZ -0.00008 -0.00010 0.00003 0.00022 0.00001 56 18 H 1S 0.10934 0.01942 0.07077 0.11959 0.09850 57 19 H 1S -0.07926 -0.00305 0.04694 -0.08847 -0.22964 46 47 48 49 50 V V V V V Eigenvalues -- 0.21774 0.21930 0.22186 0.22397 0.22759 1 1 C 1S 0.04903 0.08973 -0.17373 -0.12487 -0.08499 2 1PX -0.01937 -0.09673 0.17378 -0.13955 0.01948 3 1PY 0.10762 -0.27301 0.02016 -0.15035 0.10383 4 1PZ 0.05736 0.07993 -0.25921 0.17046 -0.00528 5 2 C 1S -0.26505 0.17206 0.08214 0.05311 -0.15273 6 1PX 0.04382 -0.04477 -0.14659 0.06298 0.02724 7 1PY -0.07878 -0.04353 -0.02357 -0.19982 -0.10238 8 1PZ -0.09007 0.05948 0.21585 -0.14103 -0.06631 9 3 C 1S 0.09113 0.03603 0.11905 -0.01192 -0.06814 10 1PX -0.08046 -0.00467 -0.04608 0.01282 -0.13270 11 1PY 0.00535 0.10176 -0.02756 0.08166 0.06607 12 1PZ 0.12253 0.02829 0.06354 -0.00028 0.20693 13 4 C 1S 0.09921 0.01687 0.11836 0.04412 0.10398 14 1PX 0.01165 -0.03452 0.06441 -0.06531 -0.04059 15 1PY -0.11757 -0.04781 -0.02549 -0.08041 0.20527 16 1PZ -0.04656 0.03797 -0.09972 0.07659 0.11064 17 5 C 1S -0.17148 -0.32453 0.08915 0.06806 0.21927 18 1PX -0.00274 -0.03896 -0.13760 0.14416 0.05887 19 1PY -0.00678 0.15224 -0.14220 -0.23149 -0.08944 20 1PZ 0.00378 0.09972 0.16788 -0.27514 -0.11246 21 6 C 1S 0.13757 -0.06706 -0.30226 -0.04591 0.02077 22 1PX 0.01692 0.15978 -0.06543 0.03800 -0.07670 23 1PY -0.03623 0.21357 0.03260 0.41350 -0.02218 24 1PZ -0.03455 -0.18502 0.10536 0.04929 0.10951 25 7 H 1S -0.32960 -0.26957 -0.21591 -0.14208 -0.14812 26 8 H 1S -0.03292 -0.26239 0.34444 -0.13854 0.10464 27 9 H 1S 0.29578 -0.15096 -0.22232 0.17152 0.18309 28 10 C 1S 0.03973 -0.01840 0.13713 0.16031 -0.13454 29 1PX 0.20401 0.16377 0.06391 -0.01981 0.19507 30 1PY 0.10203 0.09539 0.16178 0.17451 -0.10032 31 1PZ -0.27963 -0.22068 -0.06264 0.06197 -0.30425 32 11 C 1S 0.03684 -0.00369 0.16847 0.04991 0.01066 33 1PX 0.00455 0.00092 0.16147 -0.02891 0.08127 34 1PY 0.41374 -0.19347 0.13969 0.04346 -0.27908 35 1PZ 0.09542 -0.04907 -0.19972 0.05139 -0.18700 36 12 H 1S 0.12390 0.37993 0.03698 -0.37744 -0.26969 37 13 H 1S -0.12644 0.25026 0.21901 0.37903 -0.04123 38 14 H 1S 0.25426 -0.15128 -0.23791 0.04288 -0.28674 39 15 S 1S -0.00017 0.00009 0.00011 0.00004 -0.00021 40 1PX -0.00018 -0.00015 0.00004 0.00006 0.00001 41 1PY -0.00005 0.00048 0.00103 0.00031 -0.00061 42 1PZ -0.00044 0.00073 0.00000 -0.00023 -0.00075 43 1D 0 0.00010 0.00033 0.00059 0.00020 -0.00040 44 1D+1 0.00031 -0.00025 -0.00015 0.00004 0.00033 45 1D-1 -0.00004 0.00051 -0.00004 -0.00021 -0.00054 46 1D+2 -0.00008 0.00004 0.00022 0.00020 -0.00023 47 1D-2 -0.00005 0.00004 -0.00001 0.00009 -0.00026 48 16 O 1S -0.00006 0.00007 0.00014 0.00006 -0.00010 49 1PX 0.00007 -0.00052 -0.00005 0.00019 0.00046 50 1PY -0.00002 0.00031 0.00003 -0.00011 -0.00014 51 1PZ 0.00004 -0.00005 0.00023 0.00014 -0.00007 52 17 O 1S 0.00003 -0.00015 -0.00017 0.00000 0.00011 53 1PX 0.00008 0.00012 0.00038 0.00024 -0.00028 54 1PY -0.00006 0.00026 0.00035 0.00009 -0.00037 55 1PZ -0.00010 -0.00014 0.00033 0.00023 -0.00010 56 18 H 1S -0.38381 0.20139 -0.25749 -0.05093 0.22110 57 19 H 1S 0.18685 0.19385 -0.09969 -0.24877 0.40629 51 52 53 54 55 V V V V V Eigenvalues -- 0.22830 0.23975 0.30626 0.31412 0.31741 1 1 C 1S -0.14394 0.03652 -0.00009 0.00015 0.00001 2 1PX 0.03730 0.04472 -0.00001 0.00013 -0.00002 3 1PY -0.08279 0.07974 0.00004 -0.00027 -0.00020 4 1PZ -0.07914 -0.04645 -0.00004 0.00037 0.00013 5 2 C 1S 0.09408 -0.09494 -0.00008 0.00022 0.00011 6 1PX -0.05239 -0.02980 0.00005 0.00051 0.00030 7 1PY -0.12314 0.04485 -0.00008 0.00014 0.00000 8 1PZ 0.05239 0.05252 0.00011 0.00070 0.00072 9 3 C 1S 0.14047 -0.00197 -0.00007 0.00015 0.00008 10 1PX 0.00391 -0.04774 0.00028 -0.00003 0.00103 11 1PY 0.14783 -0.19448 -0.00001 0.00008 0.00028 12 1PZ 0.02385 0.03078 0.00024 -0.00027 0.00064 13 4 C 1S 0.12929 0.00761 0.00001 0.00002 0.00014 14 1PX 0.10276 0.10918 0.00023 -0.00026 0.00054 15 1PY -0.03572 0.12792 0.00003 0.00009 -0.00004 16 1PZ -0.15615 -0.12864 0.00007 -0.00019 -0.00005 17 5 C 1S 0.04495 0.09973 0.00012 0.00008 0.00004 18 1PX -0.07115 -0.03685 0.00023 0.00020 0.00005 19 1PY -0.13771 0.03489 -0.00018 0.00001 -0.00015 20 1PZ 0.06934 0.06312 0.00005 -0.00001 -0.00008 21 6 C 1S -0.18766 -0.04072 -0.00004 0.00012 0.00002 22 1PX -0.03049 -0.04128 -0.00004 0.00012 0.00007 23 1PY 0.12574 -0.09298 -0.00003 -0.00021 -0.00013 24 1PZ 0.07745 0.03757 0.00008 0.00002 0.00004 25 7 H 1S 0.21748 -0.40984 -0.00023 0.00000 -0.00003 26 8 H 1S 0.11725 0.04658 0.00011 -0.00039 -0.00017 27 9 H 1S -0.06706 0.01565 0.00004 -0.00056 -0.00043 28 10 C 1S -0.36537 0.39078 0.00017 0.00000 -0.00016 29 1PX 0.02333 0.05791 0.00012 0.00001 -0.00026 30 1PY -0.04196 0.13961 0.00015 0.00009 0.00033 31 1PZ -0.03878 -0.06108 0.00008 0.00007 -0.00019 32 11 C 1S -0.39133 -0.40762 0.00001 -0.00006 -0.00017 33 1PX -0.05718 -0.06889 0.00006 0.00000 -0.00002 34 1PY 0.14171 -0.12829 0.00003 -0.00003 0.00013 35 1PZ 0.11899 0.06965 -0.00009 0.00005 -0.00022 36 12 H 1S -0.04094 -0.01521 -0.00029 -0.00016 -0.00008 37 13 H 1S 0.21810 -0.04819 -0.00001 -0.00024 -0.00009 38 14 H 1S 0.44091 0.26950 -0.00009 0.00005 0.00003 39 15 S 1S -0.00011 0.00006 0.12705 -0.00056 -0.08482 40 1PX -0.00021 -0.00001 0.00017 -0.03402 -0.01381 41 1PY -0.00018 0.00047 0.00372 -0.00167 -0.02805 42 1PZ -0.00010 0.00023 -0.00696 -0.01202 0.04655 43 1D 0 -0.00012 0.00042 -0.34637 0.51008 -0.32649 44 1D+1 -0.00011 -0.00009 0.14914 0.64212 0.57629 45 1D-1 -0.00001 0.00014 0.74589 -0.17324 0.08497 46 1D+2 -0.00041 0.00027 -0.25540 -0.26186 0.70336 47 1D-2 -0.00024 0.00035 -0.30792 -0.46934 0.01115 48 16 O 1S -0.00006 0.00011 -0.07645 0.00032 0.05624 49 1PX -0.00006 -0.00009 0.08230 0.05595 -0.03605 50 1PY 0.00009 -0.00007 -0.04878 -0.00111 0.09944 51 1PZ -0.00017 0.00025 -0.21812 0.02400 0.10053 52 17 O 1S -0.00004 -0.00001 -0.07657 0.00046 0.05620 53 1PX -0.00024 0.00036 0.01738 0.05498 0.01971 54 1PY -0.00013 0.00024 0.22717 0.00052 -0.14157 55 1PZ -0.00012 0.00017 -0.06957 0.02462 -0.02920 56 18 H 1S 0.13631 0.41819 -0.00005 0.00008 -0.00001 57 19 H 1S 0.30925 -0.25626 -0.00027 -0.00011 0.00003 56 57 V V Eigenvalues -- 0.32912 0.35496 1 1 C 1S -0.00003 -0.00002 2 1PX -0.00012 0.00004 3 1PY 0.00003 0.00003 4 1PZ -0.00017 0.00010 5 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0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84628 37 13 H 1S 0.00000 0.85091 38 14 H 1S 0.00000 0.00000 0.84181 39 15 S 1S 0.00000 0.00000 0.00000 1.90175 40 1PX 0.00000 0.00000 0.00000 0.00000 0.76738 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.80408 42 1PZ 0.00000 0.84963 43 1D 0 0.00000 0.00000 0.06408 44 1D+1 0.00000 0.00000 0.00000 0.03165 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.19579 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.15378 47 1D-2 0.00000 0.09123 48 16 O 1S 0.00000 0.00000 1.86932 49 1PX 0.00000 0.00000 0.00000 1.57814 50 1PY 0.00000 0.00000 0.00000 0.00000 1.51612 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.60572 52 17 O 1S 0.00000 1.86934 53 1PX 0.00000 0.00000 1.58085 54 1PY 0.00000 0.00000 0.00000 1.49219 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62972 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84159 57 19 H 1S 0.00000 0.84191 Gross orbital populations: 1 1 1 C 1S 1.10770 2 1PX 1.01532 3 1PY 0.99681 4 1PZ 1.02279 5 2 C 1S 1.11439 6 1PX 1.01505 7 1PY 1.00917 8 1PZ 1.03888 9 3 C 1S 1.08915 10 1PX 0.96265 11 1PY 0.95435 12 1PZ 0.95421 13 4 C 1S 1.08958 14 1PX 0.96085 15 1PY 0.94799 16 1PZ 0.95458 17 5 C 1S 1.11467 18 1PX 1.00325 19 1PY 1.00154 20 1PZ 1.03277 21 6 C 1S 1.10673 22 1PX 0.99988 23 1PY 1.06251 24 1PZ 0.98318 25 7 H 1S 0.84110 26 8 H 1S 0.85395 27 9 H 1S 0.84736 28 10 C 1S 1.12503 29 1PX 1.06647 30 1PY 1.03745 31 1PZ 1.11469 32 11 C 1S 1.12463 33 1PX 1.03796 34 1PY 1.13508 35 1PZ 1.05500 36 12 H 1S 0.84628 37 13 H 1S 0.85091 38 14 H 1S 0.84181 39 15 S 1S 1.90175 40 1PX 0.76738 41 1PY 0.80408 42 1PZ 0.84963 43 1D 0 0.06408 44 1D+1 0.03165 45 1D-1 0.19579 46 1D+2 0.15378 47 1D-2 0.09123 48 16 O 1S 1.86932 49 1PX 1.57814 50 1PY 1.51612 51 1PZ 1.60572 52 17 O 1S 1.86934 53 1PX 1.58085 54 1PY 1.49219 55 1PZ 1.62972 56 18 H 1S 0.84159 57 19 H 1S 0.84191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142628 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953011 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152302 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 0.841097 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.343639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352666 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846279 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 0.850905 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841812 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859347 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.569306 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841589 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 0.841908 Mulliken charges: 1 1 C -0.142628 2 C -0.177493 3 C 0.039630 4 C 0.046989 5 C -0.152239 6 C -0.152302 7 H 0.158903 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352666 12 H 0.153721 13 H 0.149095 14 H 0.158188 15 S 1.140653 16 O -0.569306 17 O -0.572102 18 H 0.158411 19 H 0.158092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003423 2 C -0.024849 3 C 0.039630 4 C 0.046989 5 C 0.001482 6 C -0.003208 10 C -0.026644 11 C -0.036067 15 S 1.140653 16 O -0.569306 17 O -0.572102 APT charges: 1 1 C -0.142628 2 C -0.177493 3 C 0.039630 4 C 0.046989 5 C -0.152239 6 C -0.152302 7 H 0.158903 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352666 12 H 0.153721 13 H 0.149095 14 H 0.158188 15 S 1.140653 16 O -0.569306 17 O -0.572102 18 H 0.158411 19 H 0.158092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003423 2 C -0.024849 3 C 0.039630 4 C 0.046989 5 C 0.001482 6 C -0.003208 10 C -0.026644 11 C -0.036067 15 S 1.140653 16 O -0.569306 17 O -0.572102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= -0.2601 Z= 1.5562 Tot= 1.6101 N-N= 3.274921779759D+02 E-N=-5.836305917996D+02 KE=-3.417619484397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187908 -0.899729 2 O -1.119793 -0.876587 3 O -1.090160 -1.103833 4 O -1.012929 -1.021803 5 O -0.990339 -1.004535 6 O -0.903080 -0.909774 7 O -0.836451 -0.853252 8 O -0.767372 -0.773861 9 O -0.736357 -0.586300 10 O -0.719727 -0.733584 11 O -0.629022 -0.625485 12 O -0.605390 -0.577246 13 O -0.592132 -0.610783 14 O -0.560516 -0.382191 15 O -0.545371 -0.373202 16 O -0.540823 -0.361597 17 O -0.528257 -0.527286 18 O -0.524065 -0.498785 19 O -0.505717 -0.526074 20 O -0.493149 -0.492346 21 O -0.486860 -0.489545 22 O -0.448551 -0.444448 23 O -0.440727 -0.269324 24 O -0.440075 -0.265800 25 O -0.426805 -0.441141 26 O -0.400824 -0.421734 27 O -0.398450 -0.417479 28 O -0.352165 -0.240922 29 O -0.318910 -0.359453 30 V -0.028479 -0.310495 31 V -0.013744 -0.117881 32 V 0.015631 -0.079552 33 V 0.037317 -0.272106 34 V 0.038722 -0.272737 35 V 0.093915 -0.238466 36 V 0.113061 -0.000285 37 V 0.139910 -0.218287 38 V 0.142551 -0.214775 39 V 0.153671 -0.229817 40 V 0.167139 -0.199273 41 V 0.188301 -0.202732 42 V 0.196754 -0.214874 43 V 0.198096 -0.225310 44 V 0.211335 -0.207801 45 V 0.214818 -0.224047 46 V 0.217742 -0.238288 47 V 0.219298 -0.232123 48 V 0.221857 -0.222353 49 V 0.223975 -0.214899 50 V 0.227593 -0.220448 51 V 0.228300 -0.244623 52 V 0.239752 -0.242808 53 V 0.306257 -0.042660 54 V 0.314116 -0.115684 55 V 0.317409 -0.086633 56 V 0.329123 -0.092979 57 V 0.354962 -0.039781 Total kinetic energy from orbitals=-3.417619484397D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.961 4.670 123.803 -33.566 14.520 67.085 This type of calculation cannot be archived. HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 12:16:29 2018.