Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12540. 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 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.59615 1.06357 -0.00233 C -0.37625 1.31989 -1.10574 C 0.81706 1.50667 0.27191 C 0.78714 -0.56536 0.55719 C -0.44237 -1.10301 -0.17618 C -1.5962 -0.39337 -0.06352 H 1.73082 3.33772 -0.34368 H -2.44665 1.62034 0.38727 H -0.49675 2.33403 -1.48652 C 1.84401 2.35125 0.07951 C 1.90117 -1.31596 0.58226 H -0.36433 -2.07717 -0.65886 H -2.51143 -0.81442 0.34902 H 1.96298 -2.30193 0.14722 H 2.82638 -0.99962 1.04094 H 2.86832 2.11578 0.32921 S -0.52034 -1.50848 -1.92818 O -0.27045 -2.21822 -3.11391 O -0.44351 0.23904 -1.993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6647 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.0886 estimate D2E/DX2 ! ! R4 R(2,3) 1.8322 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(2,19) 1.4 estimate D2E/DX2 ! ! R7 R(3,4) 2.0918 estimate D2E/DX2 ! ! R8 R(3,10) 1.3435 estimate D2E/DX2 ! ! R9 R(4,5) 1.5293 estimate D2E/DX2 ! ! R10 R(4,11) 1.3435 estimate D2E/DX2 ! ! R11 R(5,6) 1.3593 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(5,17) 1.8 estimate D2E/DX2 ! ! R14 R(6,13) 1.0886 estimate D2E/DX2 ! ! R15 R(7,10) 1.0794 estimate D2E/DX2 ! ! R16 R(10,16) 1.0803 estimate D2E/DX2 ! ! R17 R(11,14) 1.0795 estimate D2E/DX2 ! ! R18 R(11,15) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.7504 estimate D2E/DX2 ! ! A1 A(2,1,6) 97.2411 estimate D2E/DX2 ! ! A2 A(2,1,8) 136.966 estimate D2E/DX2 ! ! A3 A(6,1,8) 121.7342 estimate D2E/DX2 ! ! A4 A(1,2,3) 89.6895 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.0855 estimate D2E/DX2 ! ! A6 A(1,2,19) 105.4256 estimate D2E/DX2 ! ! A7 A(3,2,9) 103.877 estimate D2E/DX2 ! ! A8 A(3,2,19) 125.9117 estimate D2E/DX2 ! ! A9 A(9,2,19) 119.4476 estimate D2E/DX2 ! ! A10 A(2,3,4) 89.5561 estimate D2E/DX2 ! ! A11 A(2,3,10) 117.0175 estimate D2E/DX2 ! ! A12 A(4,3,10) 130.7809 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.1187 estimate D2E/DX2 ! ! A14 A(3,4,11) 122.9621 estimate D2E/DX2 ! ! A15 A(5,4,11) 118.632 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.3344 estimate D2E/DX2 ! ! A17 A(4,5,12) 117.9706 estimate D2E/DX2 ! ! A18 A(4,5,17) 125.5066 estimate D2E/DX2 ! ! A19 A(6,5,12) 124.3388 estimate D2E/DX2 ! ! A20 A(6,5,17) 99.2947 estimate D2E/DX2 ! ! A21 A(12,5,17) 51.0053 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.6726 estimate D2E/DX2 ! ! A23 A(1,6,13) 111.7497 estimate D2E/DX2 ! ! A24 A(5,6,13) 122.8978 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4033 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.6871 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.9095 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.3843 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.6833 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.9322 estimate D2E/DX2 ! ! A31 A(5,17,18) 158.12 estimate D2E/DX2 ! ! A32 A(5,17,19) 79.0035 estimate D2E/DX2 ! ! A33 A(18,17,19) 117.7416 estimate D2E/DX2 ! ! A34 A(2,19,17) 138.5389 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -97.7698 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 157.7971 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 29.6009 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 106.3027 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.8696 estimate D2E/DX2 ! ! D6 D(8,1,2,19) -126.3266 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 38.2778 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -162.776 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -160.8265 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -1.8803 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 75.3186 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -147.8575 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -177.1459 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -40.322 estimate D2E/DX2 ! ! D15 D(19,2,3,4) -33.6162 estimate D2E/DX2 ! ! D16 D(19,2,3,10) 103.2077 estimate D2E/DX2 ! ! D17 D(1,2,19,17) -50.06 estimate D2E/DX2 ! ! D18 D(3,2,19,17) 51.0611 estimate D2E/DX2 ! ! D19 D(9,2,19,17) -170.4427 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -16.1804 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 126.6941 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -142.5683 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 0.3062 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 45.6348 estimate D2E/DX2 ! ! D25 D(2,3,10,16) -134.2436 estimate D2E/DX2 ! ! D26 D(4,3,10,7) 160.9985 estimate D2E/DX2 ! ! D27 D(4,3,10,16) -18.8799 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -42.2073 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 144.3436 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 84.1015 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 173.0298 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -0.4193 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -60.6615 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -141.6732 estimate D2E/DX2 ! ! D35 D(3,4,11,15) 38.5243 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -2.7589 estimate D2E/DX2 ! ! D37 D(5,4,11,15) 177.4386 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 35.8869 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -120.6976 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -151.1223 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 52.2933 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -102.4524 estimate D2E/DX2 ! ! D43 D(17,5,6,13) 100.9631 estimate D2E/DX2 ! ! D44 D(4,5,17,18) 70.8689 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -71.1834 estimate D2E/DX2 ! ! D46 D(6,5,17,18) -155.6319 estimate D2E/DX2 ! ! D47 D(6,5,17,19) 62.3159 estimate D2E/DX2 ! ! D48 D(12,5,17,18) -28.5512 estimate D2E/DX2 ! ! D49 D(12,5,17,19) -170.6035 estimate D2E/DX2 ! ! D50 D(5,17,19,2) -0.7293 estimate D2E/DX2 ! ! D51 D(18,17,19,2) -165.7228 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596149 1.063571 -0.002327 2 6 0 -0.376249 1.319890 -1.105744 3 6 0 0.817060 1.506671 0.271909 4 6 0 0.787144 -0.565355 0.557195 5 6 0 -0.442372 -1.103010 -0.176181 6 6 0 -1.596197 -0.393375 -0.063517 7 1 0 1.730822 3.337720 -0.343680 8 1 0 -2.446646 1.620341 0.387270 9 1 0 -0.496752 2.334032 -1.486518 10 6 0 1.844015 2.351248 0.079506 11 6 0 1.901171 -1.315957 0.582260 12 1 0 -0.364327 -2.077167 -0.658856 13 1 0 -2.511430 -0.814422 0.349023 14 1 0 1.962977 -2.301931 0.147220 15 1 0 2.826376 -0.999621 1.040941 16 1 0 2.868324 2.115775 0.329214 17 16 0 -0.520335 -1.508484 -1.928183 18 8 0 -0.270448 -2.218223 -3.113911 19 8 0 -0.443509 0.239035 -1.993003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.664747 0.000000 3 C 2.468830 1.832157 0.000000 4 C 2.940502 2.770017 2.091788 0.000000 5 C 2.460793 2.595940 2.932131 1.529255 0.000000 6 C 1.458230 2.347293 3.089740 2.468841 1.359260 7 H 4.044380 3.015315 2.136972 4.115349 4.946808 8 H 1.088634 2.570196 3.267722 3.906858 3.428007 9 H 2.241778 1.089952 2.345782 3.772479 3.678750 10 C 3.674171 2.719942 1.343489 3.138747 4.150282 11 C 4.270262 3.870877 3.039547 1.343535 2.472402 12 H 3.436954 3.426346 3.886630 2.256155 1.089976 13 H 2.118501 3.351214 4.058604 3.314507 2.154094 14 H 4.900648 4.489931 3.979212 2.136904 2.706973 15 H 4.990381 4.499466 3.303069 2.140342 3.489526 16 H 4.598758 3.635903 2.140555 3.401727 4.645074 17 S 3.388475 2.949045 3.964870 2.962448 1.800000 18 O 4.712707 4.069665 5.149882 4.162630 3.146986 19 O 2.443610 1.400000 2.885439 2.943647 2.258745 6 7 8 9 10 6 C 0.000000 7 H 5.006857 0.000000 8 H 2.231933 4.575470 0.000000 9 H 3.266873 2.697323 2.796878 0.000000 10 C 4.403233 1.079364 4.363338 2.816365 0.000000 11 C 3.674203 4.747956 5.250084 4.832421 3.701948 12 H 2.169582 5.814635 4.370583 4.490127 5.003279 13 H 1.088633 5.976355 2.435925 4.164241 5.391104 14 H 4.044096 5.665734 5.906490 5.496501 4.655192 15 H 4.598534 4.682941 5.924209 5.342703 3.621838 16 H 5.136343 1.799957 5.338327 3.829915 1.080283 17 S 2.424443 5.573513 4.342988 3.867888 4.951615 18 O 3.793756 6.522864 5.632822 4.839695 5.962292 19 O 2.334855 4.129143 3.403861 2.156009 3.740254 11 12 13 14 15 11 C 0.000000 12 H 2.693007 0.000000 13 H 4.447132 2.687079 0.000000 14 H 1.079457 2.473180 4.719505 0.000000 15 H 1.080029 3.772400 5.385650 1.800058 0.000000 16 H 3.574381 5.385822 6.126027 4.513192 3.195936 17 S 3.493291 1.399618 3.103521 3.332221 4.502790 18 O 4.380833 2.460896 4.357128 3.953501 5.323355 19 O 3.814119 2.674137 3.297143 4.102223 4.629388 16 17 18 19 16 H 0.000000 17 S 5.451065 0.000000 18 O 6.363218 1.404323 0.000000 19 O 4.459045 1.750408 2.706382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857696 -1.741572 0.996903 2 6 0 -0.886893 -1.210503 -0.580594 3 6 0 -2.201952 -0.012407 -0.142432 4 6 0 -0.770744 1.190734 0.795477 5 6 0 0.473905 0.327784 1.007112 6 6 0 0.283448 -0.947541 1.437063 7 1 0 -3.584788 -0.470748 -1.705870 8 1 0 -1.190279 -2.620131 1.547036 9 1 0 -1.408287 -1.969100 -1.164266 10 6 0 -3.104881 0.277797 -1.093992 11 6 0 -0.609823 2.493487 0.509076 12 1 0 1.449188 0.804675 0.909921 13 1 0 0.704964 -1.327484 2.366088 14 1 0 0.354338 2.976604 0.461985 15 1 0 -1.428679 3.167532 0.305112 16 1 0 -3.425828 1.282147 -1.329122 17 16 0 1.761987 0.033200 -0.215207 18 8 0 2.857120 0.314633 -1.048035 19 8 0 0.441054 -0.894803 -0.891870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5223913 0.8449826 0.7424822 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.620809839192 -3.291094712206 1.883872924542 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 -1.675984100902 -2.287518351224 -1.097164094289 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 -4.161086731485 -0.023446739486 -0.269158347618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.456495813135 2.250160496554 1.503233036684 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 0.895549784131 0.619422731476 1.903165082038 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 0.535639582299 -1.790593236588 2.715655110088 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 -6.774268228857 -0.889584161273 -3.223626959584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.249301544096 -4.951330194205 2.923475138952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.661277489624 -3.721059170980 -2.200143165455 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 -5.867373984269 0.524961009037 -2.067344782910 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 -1.152399290403 4.712007017325 0.962014126520 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 2.738567689871 1.520615372864 1.719501311616 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 1.332189608611 -2.508581820634 4.471259244931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.669601262509 5.624966208374 0.873025067977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.699811146290 5.985767732934 0.576578652926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.473877563856 2.422905801172 -2.511676433354 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 S17 Shell 17 SPD 6 bf 41 - 49 3.329673283895 0.062738376549 -0.406682421283 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 O18 Shell 18 SP 6 bf 50 - 53 5.399175029023 0.594570586707 -1.980499270748 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 O19 Shell 19 SP 6 bf 54 - 57 0.833470874369 -1.690933472001 -1.685389785229 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2628459159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.427978618270 A.U. after 26 cycles NFock= 25 Conv=0.69D-08 -V/T= 1.0126 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18949 -1.12375 -1.01127 -0.96153 -0.95026 Alpha occ. eigenvalues -- -0.92690 -0.82675 -0.77710 -0.72819 -0.68560 Alpha occ. eigenvalues -- -0.64033 -0.62621 -0.61005 -0.57294 -0.55447 Alpha occ. eigenvalues -- -0.54091 -0.52955 -0.50354 -0.49340 -0.47688 Alpha occ. eigenvalues -- -0.46179 -0.44887 -0.41460 -0.39271 -0.38461 Alpha occ. eigenvalues -- -0.35456 -0.34418 -0.32335 -0.29718 Alpha virt. eigenvalues -- -0.06137 -0.02635 -0.00506 0.01772 0.02808 Alpha virt. eigenvalues -- 0.05992 0.08275 0.09156 0.11326 0.13899 Alpha virt. eigenvalues -- 0.14842 0.16288 0.19244 0.19727 0.20138 Alpha virt. eigenvalues -- 0.20883 0.21551 0.21777 0.22318 0.22789 Alpha virt. eigenvalues -- 0.22991 0.23160 0.24414 0.24873 0.25838 Alpha virt. eigenvalues -- 0.27082 0.27790 0.29075 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18949 -1.12375 -1.01127 -0.96153 -0.95026 1 1 C 1S 0.02913 0.16534 0.11842 0.25499 -0.29005 2 1PX 0.02117 0.07485 0.01414 0.02270 -0.09083 3 1PY 0.02053 0.07476 0.01283 0.04855 -0.04731 4 1PZ -0.00285 -0.02475 -0.07620 -0.03243 -0.04253 5 2 C 1S 0.01685 0.18809 0.36334 0.24835 -0.01692 6 1PX 0.02294 0.10815 0.19784 -0.14222 0.04892 7 1PY 0.01553 0.03637 0.02076 -0.01320 0.05625 8 1PZ 0.01804 0.04457 -0.04390 0.06272 -0.09903 9 3 C 1S 0.00596 0.04696 0.06467 0.43912 0.12614 10 1PX 0.00903 0.03932 0.01660 -0.07963 -0.04291 11 1PY 0.00046 -0.01079 -0.03331 -0.00246 0.05697 12 1PZ 0.00312 0.00530 -0.02843 -0.14376 -0.05479 13 4 C 1S 0.06546 0.16621 -0.17477 0.13335 0.35531 14 1PX 0.04537 0.08490 -0.07602 -0.01923 0.03544 15 1PY -0.01606 -0.05030 -0.04077 -0.00541 0.20383 16 1PZ -0.00513 -0.00502 -0.00358 -0.01957 -0.06014 17 5 C 1S 0.22750 0.42962 -0.26598 0.02918 -0.04039 18 1PX 0.07803 0.02605 -0.06016 -0.10048 -0.02693 19 1PY -0.01559 -0.08867 -0.05943 -0.03393 0.22216 20 1PZ -0.06003 -0.04954 -0.00603 0.04662 -0.08258 21 6 C 1S 0.11007 0.33270 -0.05465 0.17740 -0.37533 22 1PX 0.02454 0.00274 -0.06364 -0.08706 0.04973 23 1PY 0.05504 0.09968 -0.09998 -0.03526 0.03704 24 1PZ -0.04046 -0.09142 -0.03211 -0.00780 0.00144 25 7 H 1S -0.00085 0.00238 0.02238 0.20525 0.07151 26 8 H 1S 0.00449 0.03815 0.03314 0.09329 -0.11559 27 9 H 1S -0.00206 0.04636 0.13339 0.14119 -0.00803 28 10 C 1S -0.00138 0.00664 0.04673 0.49576 0.18419 29 1PX 0.00102 0.00981 0.01747 0.09560 0.03103 30 1PY 0.00048 -0.00285 -0.01376 -0.04252 0.00251 31 1PZ 0.00011 0.00340 0.00655 0.08198 0.02668 32 11 C 1S 0.03259 0.07162 -0.15802 0.09464 0.47510 33 1PX 0.01288 0.01849 -0.01885 -0.01373 -0.00232 34 1PY -0.02072 -0.04818 0.05841 -0.03662 -0.11702 35 1PZ 0.00222 0.00656 -0.01476 0.00203 0.01905 36 12 H 1S 0.20389 0.22098 -0.20133 -0.04857 0.02671 37 13 H 1S 0.03235 0.10251 -0.03168 0.06940 -0.16720 38 14 H 1S 0.02079 0.03573 -0.07341 0.03082 0.19794 39 15 H 1S 0.00598 0.01494 -0.04880 0.04046 0.18524 40 16 H 1S -0.00033 0.00144 0.01292 0.19043 0.08105 41 17 S 1S 0.61078 0.11119 -0.08038 -0.13652 0.02687 42 1PX 0.11903 -0.30726 0.02861 0.11510 -0.05632 43 1PY 0.09439 -0.03800 -0.09411 0.03930 0.01196 44 1PZ -0.11585 0.21695 -0.17193 -0.00147 -0.03964 45 1D 0 0.00492 0.00454 -0.01156 0.00050 -0.00350 46 1D+1 -0.08928 0.02070 0.00186 -0.01584 0.01242 47 1D-1 -0.00413 0.02229 -0.01533 -0.01341 0.00913 48 1D+2 0.05498 -0.01417 0.01046 0.00364 -0.00323 49 1D-2 0.02691 -0.01188 0.01541 -0.00443 -0.00226 50 18 O 1S 0.58076 -0.42280 0.16398 0.14293 -0.05137 51 1PX -0.23478 0.08020 -0.02041 0.01564 -0.00878 52 1PY -0.04111 0.02376 -0.02436 0.00660 0.00480 53 1PZ 0.16711 -0.05786 -0.01442 0.00690 -0.01174 54 19 O 1S 0.11259 0.32509 0.66383 -0.30390 0.27373 55 1PX 0.06165 -0.06330 -0.21151 -0.10383 -0.01322 56 1PY 0.06181 0.03512 -0.05371 -0.05787 0.03003 57 1PZ 0.05164 0.12482 0.05065 -0.01146 -0.02417 6 7 8 9 10 O O O O O Eigenvalues -- -0.92690 -0.82675 -0.77710 -0.72819 -0.68560 1 1 C 1S -0.26202 -0.10958 0.38382 0.10470 -0.29662 2 1PX -0.04912 -0.12733 -0.04274 -0.06917 0.03925 3 1PY -0.03384 -0.01131 -0.10979 0.03925 0.17192 4 1PZ 0.00640 -0.21316 -0.01665 -0.02345 -0.09683 5 2 C 1S -0.16234 0.46263 0.09275 -0.05394 0.11580 6 1PX -0.03938 -0.08683 -0.14415 -0.13569 -0.16831 7 1PY 0.05200 -0.06595 -0.10439 0.08930 0.08640 8 1PZ -0.05728 -0.07126 0.12433 0.15141 -0.02411 9 3 C 1S 0.21099 0.03649 0.01745 0.25383 0.32747 10 1PX -0.16200 0.11666 0.01234 0.10412 0.05754 11 1PY 0.04059 -0.10960 -0.06174 0.00381 -0.05654 12 1PZ -0.13912 0.01151 0.00263 0.06763 -0.01981 13 4 C 1S -0.30329 -0.03634 -0.15784 0.34921 -0.12361 14 1PX -0.03485 0.04828 -0.08896 0.02797 -0.15189 15 1PY -0.12611 -0.07737 0.14637 -0.18761 0.01918 16 1PZ 0.01278 0.00068 -0.05831 -0.00905 -0.04249 17 5 C 1S 0.00535 0.10295 -0.30574 0.04838 -0.07212 18 1PX 0.17848 0.11293 0.16132 -0.30900 0.01288 19 1PY -0.01991 0.15679 0.04346 0.11306 -0.29607 20 1PZ -0.05426 -0.07799 -0.14796 -0.10366 0.06974 21 6 C 1S -0.16032 -0.32244 -0.13460 -0.15400 0.17018 22 1PX 0.11566 0.04275 -0.09524 -0.15985 0.14129 23 1PY 0.06539 0.09441 -0.25670 0.03693 0.12707 24 1PZ 0.00008 -0.07808 -0.04508 -0.10509 0.02037 25 7 H 1S 0.17919 -0.07331 -0.01734 -0.12034 -0.18969 26 8 H 1S -0.10293 -0.08077 0.24144 0.04086 -0.27019 27 9 H 1S -0.06261 0.28478 0.09015 -0.07206 0.07633 28 10 C 1S 0.41831 -0.17472 -0.04579 -0.12675 -0.19243 29 1PX 0.03854 0.03773 0.01065 0.12082 0.23338 30 1PY -0.01771 -0.04555 -0.02491 -0.02542 -0.09685 31 1PZ 0.04498 0.00522 0.00978 0.11975 0.21623 32 11 C 1S -0.36921 -0.15482 0.17016 -0.25493 0.15347 33 1PX 0.00589 0.03242 -0.01715 -0.02145 -0.07356 34 1PY 0.08706 -0.01156 0.09604 -0.25547 0.17120 35 1PZ -0.02323 -0.00093 -0.03001 0.04196 -0.05182 36 12 H 1S 0.10736 0.19542 -0.00257 -0.14686 -0.14224 37 13 H 1S -0.06538 -0.19586 -0.05519 -0.16852 0.09764 38 14 H 1S -0.14993 -0.05755 0.09938 -0.20594 0.08361 39 15 H 1S -0.14449 -0.09033 0.12190 -0.20822 0.17542 40 16 H 1S 0.17378 -0.11062 -0.03611 -0.11013 -0.21513 41 17 S 1S 0.22529 0.05536 0.36156 0.02842 0.06299 42 1PX -0.12647 0.04919 -0.08197 -0.11156 -0.02217 43 1PY -0.01467 0.17961 -0.02924 -0.09292 -0.14818 44 1PZ 0.06063 0.17222 -0.03808 -0.19558 -0.07509 45 1D 0 0.00439 0.00971 -0.00428 -0.01364 0.00049 46 1D+1 0.01233 -0.02586 0.02346 0.02219 0.00316 47 1D-1 0.01715 0.00409 0.01109 0.00154 -0.01103 48 1D+2 -0.00476 -0.00344 -0.00859 0.00650 0.00912 49 1D-2 0.00103 -0.02518 0.00668 0.01278 0.01217 50 18 O 1S -0.21109 -0.04970 -0.32952 -0.03058 -0.04267 51 1PX -0.02967 0.00625 -0.15473 -0.06672 -0.04861 52 1PY -0.00439 0.05312 -0.03942 -0.04479 -0.08482 53 1PZ 0.01350 0.06100 0.07425 -0.06957 -0.01331 54 19 O 1S 0.09130 -0.24455 -0.07653 0.01508 -0.04753 55 1PX 0.14713 -0.29186 0.21498 0.23792 0.10352 56 1PY 0.09036 -0.09129 0.08758 0.17112 0.08993 57 1PZ 0.00870 -0.00237 0.06674 0.04841 0.03862 11 12 13 14 15 O O O O O Eigenvalues -- -0.64033 -0.62621 -0.61005 -0.57294 -0.55447 1 1 C 1S 0.10062 0.15024 -0.00212 0.00256 -0.08815 2 1PX -0.02649 -0.07607 -0.15704 -0.00484 0.14031 3 1PY -0.15837 -0.01361 -0.18916 0.06865 0.12911 4 1PZ 0.21773 -0.08834 0.05937 0.12373 0.02048 5 2 C 1S -0.15314 -0.07601 0.08659 -0.02714 0.07868 6 1PX 0.08285 -0.00503 -0.32225 -0.00092 -0.06171 7 1PY 0.13308 0.05343 -0.22810 0.15300 0.18631 8 1PZ -0.08017 0.21561 -0.19945 -0.06392 -0.00787 9 3 C 1S 0.32625 0.06136 -0.04889 0.01168 -0.03608 10 1PX -0.08163 -0.02604 -0.02281 -0.00223 0.13326 11 1PY 0.07540 -0.04660 -0.12877 -0.11172 -0.10245 12 1PZ -0.03783 -0.00613 -0.05142 -0.05157 -0.01239 13 4 C 1S -0.00806 -0.22947 -0.00092 -0.12684 0.01450 14 1PX -0.05035 0.05697 0.11393 0.23859 -0.05165 15 1PY 0.02529 -0.08623 0.02825 -0.23142 0.11339 16 1PZ -0.02763 -0.01135 0.06941 0.08273 -0.10155 17 5 C 1S -0.03378 0.13001 0.11334 0.08613 -0.15653 18 1PX 0.19619 0.09010 0.04567 -0.24205 0.11110 19 1PY 0.18501 -0.02951 0.09648 0.11941 0.04890 20 1PZ 0.02293 -0.10459 0.13495 0.03890 -0.18674 21 6 C 1S -0.00548 -0.15923 0.02092 0.00988 0.08433 22 1PX 0.02462 -0.07433 0.14904 -0.16131 0.01445 23 1PY -0.17405 0.10629 0.05405 0.03978 -0.24950 24 1PZ 0.19166 -0.24535 0.21659 0.06701 0.10287 25 7 H 1S -0.24233 -0.02189 0.08880 0.08533 0.15093 26 8 H 1S 0.20640 0.07516 0.15010 0.00563 -0.14631 27 9 H 1S -0.13961 -0.13954 0.33376 -0.06117 -0.01841 28 10 C 1S -0.12868 -0.00932 -0.02036 0.00054 0.00075 29 1PX 0.28559 0.03291 -0.01538 0.00800 -0.07420 30 1PY -0.04122 -0.03306 -0.16534 -0.17312 -0.13221 31 1PZ 0.32161 0.05399 -0.04974 -0.02711 -0.17011 32 11 C 1S -0.04016 0.08969 -0.01427 0.03449 -0.01786 33 1PX -0.00050 0.09790 0.10099 0.36404 -0.06708 34 1PY -0.03852 0.28743 -0.03348 0.29912 -0.14972 35 1PZ -0.00163 -0.07504 0.04364 -0.03576 -0.01215 36 12 H 1S 0.20335 0.08326 0.06476 -0.06040 0.01762 37 13 H 1S 0.14786 -0.25884 0.16119 -0.00853 0.17048 38 14 H 1S -0.02504 0.18658 0.03851 0.32457 -0.09388 39 15 H 1S -0.03523 0.12090 -0.07404 -0.03189 -0.03972 40 16 H 1S -0.18580 -0.03692 -0.09850 -0.10486 -0.04083 41 17 S 1S -0.06543 -0.19322 -0.09300 -0.01601 0.00013 42 1PX 0.06121 -0.20306 -0.12076 0.03116 -0.29596 43 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0.87554 38 14 H 1S 0.00000 0.00000 0.83803 39 15 H 1S 0.00000 0.00000 0.00000 0.82607 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82206 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.89834 42 1PX 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0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.41097 52 1PY 0.00000 1.58078 53 1PZ 0.00000 0.00000 1.64655 54 19 O 1S 0.00000 0.00000 0.00000 1.83992 55 1PX 0.00000 0.00000 0.00000 0.00000 1.30202 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.73721 57 1PZ 0.00000 1.78291 Gross orbital populations: 1 1 1 C 1S 1.19646 2 1PX 0.99567 3 1PY 1.01109 4 1PZ 1.04616 5 2 C 1S 1.13592 6 1PX 0.76252 7 1PY 0.92642 8 1PZ 0.91987 9 3 C 1S 1.30890 10 1PX 0.89103 11 1PY 0.83031 12 1PZ 0.88826 13 4 C 1S 1.19874 14 1PX 0.87783 15 1PY 0.89313 16 1PZ 0.82051 17 5 C 1S 1.08602 18 1PX 0.99492 19 1PY 1.07703 20 1PZ 1.41920 21 6 C 1S 1.09376 22 1PX 1.01469 23 1PY 0.96072 24 1PZ 1.03946 25 7 H 1S 0.82231 26 8 H 1S 0.83992 27 9 H 1S 0.86558 28 10 C 1S 1.12874 29 1PX 1.15420 30 1PY 1.14988 31 1PZ 1.01464 32 11 C 1S 1.11962 33 1PX 1.15536 34 1PY 1.07585 35 1PZ 1.19138 36 12 H 1S 0.80586 37 13 H 1S 0.87554 38 14 H 1S 0.83803 39 15 H 1S 0.82607 40 16 H 1S 0.82206 41 17 S 1S 1.89834 42 1PX 0.82701 43 1PY 0.78824 44 1PZ 0.75412 45 1D 0 0.04713 46 1D+1 0.22225 47 1D-1 0.02805 48 1D+2 0.12121 49 1D-2 0.06643 50 18 O 1S 1.87318 51 1PX 1.41097 52 1PY 1.58078 53 1PZ 1.64655 54 19 O 1S 1.83992 55 1PX 1.30202 56 1PY 1.73721 57 1PZ 1.78291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.744733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.918507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.790202 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.577173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108632 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.822311 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865584 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.447456 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.542218 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805860 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.875537 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838027 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822056 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.752786 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.511483 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.662061 Mulliken charges: 1 1 C -0.249375 2 C 0.255267 3 C 0.081493 4 C 0.209798 5 C -0.577173 6 C -0.108632 7 H 0.177689 8 H 0.160077 9 H 0.134416 10 C -0.447456 11 C -0.542218 12 H 0.194140 13 H 0.124463 14 H 0.161973 15 H 0.173926 16 H 0.177944 17 S 1.247214 18 O -0.511483 19 O -0.662061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089298 2 C 0.389683 3 C 0.081493 4 C 0.209798 5 C -0.383033 6 C 0.015831 10 C -0.091823 11 C -0.206320 17 S 1.247214 18 O -0.511483 19 O -0.662061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0523 Y= -0.3500 Z= 0.9918 Tot= 1.0530 N-N= 3.412628459159D+02 E-N=-6.114477266317D+02 KE=-3.392008607603D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189492 -0.953631 2 O -1.123749 -1.031550 3 O -1.011266 -0.908285 4 O -0.961533 -0.949314 5 O -0.950256 -0.960359 6 O -0.926901 -0.916574 7 O -0.826753 -0.802705 8 O -0.777096 -0.731939 9 O -0.728187 -0.714278 10 O -0.685604 -0.693607 11 O -0.640334 -0.615288 12 O -0.626209 -0.560426 13 O -0.610047 -0.555089 14 O -0.572942 -0.516546 15 O -0.554472 -0.460153 16 O -0.540911 -0.508561 17 O -0.529548 -0.534810 18 O -0.503539 -0.409811 19 O -0.493399 -0.393893 20 O -0.476876 -0.414255 21 O -0.461791 -0.444570 22 O -0.448870 -0.407533 23 O -0.414596 -0.388083 24 O -0.392706 -0.403514 25 O -0.384613 -0.362208 26 O -0.354558 -0.347756 27 O -0.344179 -0.316214 28 O -0.323353 -0.347637 29 O -0.297180 -0.311452 30 V -0.061366 -0.181462 31 V -0.026353 -0.176272 32 V -0.005064 -0.320219 33 V 0.017719 -0.296177 34 V 0.028081 -0.261313 35 V 0.059917 -0.227132 36 V 0.082749 -0.195352 37 V 0.091556 -0.208743 38 V 0.113264 -0.240053 39 V 0.138995 -0.168984 40 V 0.148420 -0.203254 41 V 0.162880 -0.192586 42 V 0.192439 -0.206356 43 V 0.197267 -0.229881 44 V 0.201385 -0.235817 45 V 0.208829 -0.173214 46 V 0.215506 -0.230365 47 V 0.217773 -0.195556 48 V 0.223177 -0.241649 49 V 0.227894 -0.229031 50 V 0.229911 -0.228241 51 V 0.231604 -0.250771 52 V 0.244144 -0.078142 53 V 0.248732 -0.250116 54 V 0.258376 -0.127228 55 V 0.270825 -0.099785 56 V 0.277905 -0.104176 57 V 0.290752 -0.076181 Total kinetic energy from orbitals=-3.392008607603D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027646090 -0.104408619 -0.073542562 2 6 -0.035663156 0.005007664 0.126047400 3 6 -0.003052242 -0.096970106 -0.091558292 4 6 0.001613731 0.038035400 -0.057843066 5 6 0.116734128 0.004265586 0.068851758 6 6 -0.101987095 0.133675075 0.077370975 7 1 -0.001619039 -0.001437035 -0.001735489 8 1 0.022332651 0.002252219 -0.008557792 9 1 0.007647468 -0.012024093 -0.017393379 10 6 -0.030935414 -0.035565075 0.014658319 11 6 -0.014442095 0.029586638 0.009290377 12 1 0.005643377 -0.091244712 0.106770187 13 1 -0.001749927 -0.009215369 -0.002312725 14 1 -0.001727438 -0.001352134 0.008223848 15 1 -0.001250168 0.000662348 -0.002251706 16 1 -0.001771175 0.003525776 0.011399540 17 16 -0.030415254 0.061769841 -0.126586834 18 8 0.015879744 0.008867072 0.004137358 19 8 0.027115815 0.064569521 -0.044967917 ------------------------------------------------------------------- Cartesian Forces: Max 0.133675075 RMS 0.053361406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125021360 RMS 0.031341859 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00624 0.00659 0.00712 0.01545 0.01992 Eigenvalues --- 0.02257 0.02562 0.02836 0.02836 0.02836 Eigenvalues --- 0.02836 0.02950 0.03497 0.04625 0.05921 Eigenvalues --- 0.07020 0.07848 0.08567 0.09937 0.10347 Eigenvalues --- 0.11355 0.13230 0.14249 0.14931 0.15220 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16945 Eigenvalues --- 0.18199 0.19870 0.20281 0.20994 0.25773 Eigenvalues --- 0.27527 0.28660 0.33856 0.34815 0.34818 Eigenvalues --- 0.34971 0.34971 0.35960 0.35991 0.36060 Eigenvalues --- 0.36071 0.42812 0.48416 0.56420 0.56430 Eigenvalues --- 1.19607 RFO step: Lambda=-2.46091560D-01 EMin= 6.24333196D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.05479039 RMS(Int)= 0.00134489 Iteration 2 RMS(Cart)= 0.00118765 RMS(Int)= 0.00055282 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00055282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14592 -0.03643 0.00000 -0.04581 -0.04591 3.10001 R2 2.75566 -0.08500 0.00000 -0.06456 -0.06412 2.69154 R3 2.05722 -0.01936 0.00000 -0.01535 -0.01535 2.04187 R4 3.46228 -0.06607 0.00000 -0.08419 -0.08410 3.37818 R5 2.05971 -0.00596 0.00000 -0.00473 -0.00473 2.05498 R6 2.64562 -0.03667 0.00000 -0.03039 -0.03095 2.61467 R7 3.95291 -0.09012 0.00000 -0.12875 -0.12809 3.82481 R8 2.53883 -0.05077 0.00000 -0.02959 -0.02959 2.50924 R9 2.88987 -0.05436 0.00000 -0.04646 -0.04625 2.84362 R10 2.53891 -0.03030 0.00000 -0.01766 -0.01766 2.52125 R11 2.56863 0.09507 0.00000 0.05911 0.05957 2.62820 R12 2.05976 0.03467 0.00000 0.02756 0.02756 2.08732 R13 3.40151 0.12502 0.00000 0.12563 0.12549 3.52700 R14 2.05722 0.00416 0.00000 0.00330 0.00330 2.06052 R15 2.03970 -0.00046 0.00000 -0.00036 -0.00036 2.03934 R16 2.04144 0.00019 0.00000 0.00015 0.00015 2.04158 R17 2.03988 -0.00218 0.00000 -0.00170 -0.00170 2.03818 R18 2.04096 -0.00183 0.00000 -0.00143 -0.00143 2.03953 R19 2.65379 -0.00515 0.00000 -0.00169 -0.00169 2.65210 R20 3.30779 0.00043 0.00000 -0.00215 -0.00322 3.30457 A1 1.69718 0.05057 0.00000 0.05389 0.05489 1.75207 A2 2.39051 -0.03630 0.00000 -0.03663 -0.03765 2.35286 A3 2.12466 -0.00793 0.00000 -0.00475 -0.00494 2.11973 A4 1.56538 -0.00454 0.00000 0.00235 0.00172 1.56709 A5 1.86899 0.00768 0.00000 0.01250 0.01271 1.88170 A6 1.84002 0.02343 0.00000 0.02345 0.02385 1.86388 A7 1.81300 0.01317 0.00000 0.01546 0.01547 1.82847 A8 2.19757 -0.00416 0.00000 -0.00837 -0.00815 2.18942 A9 2.08475 -0.02542 0.00000 -0.03018 -0.03089 2.05386 A10 1.56305 0.04565 0.00000 0.05348 0.05427 1.61732 A11 2.04234 -0.01584 0.00000 -0.00822 -0.00851 2.03383 A12 2.28256 -0.01499 0.00000 -0.01857 -0.01911 2.26345 A13 1.86957 -0.01544 0.00000 -0.00648 -0.00598 1.86359 A14 2.14609 -0.00745 0.00000 -0.01010 -0.01052 2.13558 A15 2.07052 0.03277 0.00000 0.03124 0.03095 2.10147 A16 2.04787 0.01513 0.00000 0.00809 0.00626 2.05413 A17 2.05898 -0.03669 0.00000 -0.03893 -0.03755 2.02143 A18 2.19050 -0.02718 0.00000 -0.03497 -0.03567 2.15484 A19 2.17012 0.01769 0.00000 0.02406 0.02270 2.19282 A20 1.73302 -0.02220 0.00000 -0.02032 -0.01986 1.71316 A21 0.89021 0.08743 0.00000 0.12257 0.12244 1.01265 A22 2.12359 -0.03490 0.00000 -0.02805 -0.02800 2.09559 A23 1.95040 0.02719 0.00000 0.02374 0.02357 1.97397 A24 2.14497 0.00861 0.00000 0.00633 0.00632 2.15129 A25 2.15379 -0.00195 0.00000 -0.00226 -0.00229 2.15150 A26 2.15875 -0.00009 0.00000 -0.00010 -0.00013 2.15862 A27 1.97064 0.00205 0.00000 0.00239 0.00236 1.97301 A28 2.15346 0.00145 0.00000 0.00168 0.00167 2.15513 A29 2.15868 -0.00126 0.00000 -0.00147 -0.00148 2.15720 A30 1.97104 -0.00020 0.00000 -0.00024 -0.00025 1.97079 A31 2.75972 -0.01832 0.00000 -0.02386 -0.02367 2.73604 A32 1.37887 0.02594 0.00000 0.03566 0.03480 1.41367 A33 2.05498 -0.01354 0.00000 -0.02061 -0.02012 2.03486 A34 2.41796 -0.03333 0.00000 -0.04320 -0.04348 2.37448 D1 -1.70640 0.02662 0.00000 0.04494 0.04539 -1.66101 D2 2.75408 0.01368 0.00000 0.02706 0.02757 2.78165 D3 0.51663 0.02545 0.00000 0.04168 0.04246 0.55909 D4 1.85533 0.00222 0.00000 0.00197 0.00225 1.85758 D5 0.03263 -0.01072 0.00000 -0.01591 -0.01558 0.01705 D6 -2.20481 0.00104 0.00000 -0.00130 -0.00069 -2.20550 D7 0.66807 -0.00595 0.00000 -0.01974 -0.02014 0.64793 D8 -2.84098 -0.00031 0.00000 -0.01173 -0.01269 -2.85366 D9 -2.80695 0.00121 0.00000 0.00101 0.00214 -2.80481 D10 -0.03282 0.00684 0.00000 0.00902 0.00960 -0.02322 D11 1.31456 -0.00859 0.00000 -0.01519 -0.01570 1.29886 D12 -2.58060 -0.00200 0.00000 -0.00323 -0.00320 -2.58380 D13 -3.09178 -0.00088 0.00000 -0.00056 -0.00088 -3.09266 D14 -0.70375 0.00572 0.00000 0.01141 0.01162 -0.69214 D15 -0.58671 -0.03359 0.00000 -0.04446 -0.04492 -0.63164 D16 1.80132 -0.02700 0.00000 -0.03249 -0.03242 1.76889 D17 -0.87371 0.00025 0.00000 0.00121 0.00121 -0.87250 D18 0.89118 0.01113 0.00000 0.01931 0.01875 0.90994 D19 -2.97479 -0.01246 0.00000 -0.01479 -0.01433 -2.98911 D20 -0.28240 -0.01288 0.00000 -0.01014 -0.01008 -0.29248 D21 2.21123 0.01351 0.00000 0.02310 0.02294 2.23417 D22 -2.48829 -0.02900 0.00000 -0.04349 -0.04332 -2.53161 D23 0.00534 -0.00261 0.00000 -0.01025 -0.01031 -0.00496 D24 0.79648 -0.02230 0.00000 -0.03270 -0.03282 0.76366 D25 -2.34299 -0.03088 0.00000 -0.04747 -0.04758 -2.39057 D26 2.80995 0.01905 0.00000 0.02711 0.02722 2.83718 D27 -0.32952 0.01047 0.00000 0.01235 0.01246 -0.31706 D28 -0.73666 0.01211 0.00000 0.01042 0.01080 -0.72585 D29 2.51927 0.04630 0.00000 0.07080 0.07000 2.58928 D30 1.46785 -0.03802 0.00000 -0.05453 -0.05367 1.41418 D31 3.01994 0.00354 0.00000 -0.00393 -0.00373 3.01621 D32 -0.00732 0.03772 0.00000 0.05645 0.05547 0.04816 D33 -1.05874 -0.04659 0.00000 -0.06887 -0.06820 -1.12694 D34 -2.47266 -0.01230 0.00000 -0.02284 -0.02300 -2.49567 D35 0.67238 -0.00690 0.00000 -0.01355 -0.01372 0.65866 D36 -0.04815 -0.00165 0.00000 -0.00116 -0.00100 -0.04915 D37 3.09689 0.00375 0.00000 0.00813 0.00829 3.10518 D38 0.62634 0.00803 0.00000 0.01137 0.01080 0.63714 D39 -2.10657 -0.00059 0.00000 0.00003 0.00004 -2.10653 D40 -2.63758 -0.03244 0.00000 -0.05783 -0.05931 -2.69689 D41 0.91269 -0.04107 0.00000 -0.06917 -0.07006 0.84263 D42 -1.78813 0.05483 0.00000 0.07307 0.07300 -1.71513 D43 1.76214 0.04621 0.00000 0.06173 0.06224 1.82438 D44 1.23690 0.01134 0.00000 0.02193 0.02102 1.25791 D45 -1.24238 0.01875 0.00000 0.03612 0.03540 -1.20698 D46 -2.71629 -0.01541 0.00000 -0.02045 -0.02068 -2.73697 D47 1.08762 -0.00800 0.00000 -0.00626 -0.00630 1.08132 D48 -0.49831 -0.00732 0.00000 -0.01973 -0.01878 -0.51710 D49 -2.97759 0.00009 0.00000 -0.00554 -0.00440 -2.98199 D50 -0.01273 -0.00592 0.00000 -0.00685 -0.00718 -0.01991 D51 -2.89241 0.00695 0.00000 0.01104 0.01083 -2.88158 Item Value Threshold Converged? Maximum Force 0.125021 0.000450 NO RMS Force 0.031342 0.000300 NO Maximum Displacement 0.199490 0.001800 NO RMS Displacement 0.055156 0.001200 NO Predicted change in Energy=-1.062859D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584231 1.043615 -0.020607 2 6 0 -0.384718 1.320196 -1.104933 3 6 0 0.791146 1.439431 0.236275 4 6 0 0.786853 -0.561140 0.543344 5 6 0 -0.435205 -1.103873 -0.146856 6 6 0 -1.617343 -0.380255 -0.031953 7 1 0 1.708057 3.255978 -0.363282 8 1 0 -2.409682 1.623684 0.366251 9 1 0 -0.493903 2.339005 -1.469139 10 6 0 1.813473 2.267562 0.056879 11 6 0 1.910593 -1.278824 0.590187 12 1 0 -0.343706 -2.126854 -0.553290 13 1 0 -2.529803 -0.790417 0.401762 14 1 0 1.996469 -2.276584 0.189700 15 1 0 2.825367 -0.927248 1.042308 16 1 0 2.832309 2.028571 0.325271 17 16 0 -0.513751 -1.450220 -1.979162 18 8 0 -0.237009 -2.128025 -3.176498 19 8 0 -0.441441 0.296138 -2.033641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.640455 0.000000 3 C 2.421792 1.787656 0.000000 4 C 2.918103 2.762033 2.024005 0.000000 5 C 2.438833 2.607023 2.849407 1.504779 0.000000 6 C 1.424300 2.358429 3.030516 2.478679 1.390783 7 H 3.981349 2.945676 2.121329 4.030010 4.862994 8 H 1.080513 2.521303 3.208760 3.875907 3.406084 9 H 2.228249 1.087446 2.317115 3.755165 3.688534 10 C 3.612263 2.660706 1.327831 3.048303 4.057663 11 C 4.240353 3.859636 2.960967 1.334187 2.465078 12 H 3.445944 3.491153 3.824878 2.220863 1.104560 13 H 2.106223 3.365443 4.003537 3.327585 2.187825 14 H 4.887675 4.503660 3.906884 2.128610 2.720580 15 H 4.945568 4.468366 3.223184 2.130384 3.475145 16 H 4.538237 3.591176 2.126347 3.307271 4.551016 17 S 3.346802 2.907943 3.867946 2.974067 1.866407 18 O 4.672682 4.025348 5.042902 4.164211 3.204201 19 O 2.432488 1.383622 2.824696 2.980686 2.349474 6 7 8 9 10 6 C 0.000000 7 H 4.938650 0.000000 8 H 2.191379 4.489139 0.000000 9 H 3.274446 2.629142 2.747826 0.000000 10 C 4.334666 1.079173 4.283144 2.767276 0.000000 11 C 3.693348 4.638378 5.209556 4.807402 3.587576 12 H 2.223635 5.763742 4.379538 4.561276 4.933216 13 H 1.090378 5.909150 2.417349 4.175936 5.322990 14 H 4.087155 5.567604 5.887056 5.500669 4.549768 15 H 4.603359 4.552301 5.862597 5.290872 3.493109 16 H 5.072421 1.801271 5.257763 3.792092 1.080360 17 S 2.480800 5.449386 4.306322 3.823447 4.835632 18 O 3.853335 6.378476 5.598830 4.789094 5.829270 19 O 2.418059 4.021330 3.375772 2.120076 3.652591 11 12 13 14 15 11 C 0.000000 12 H 2.666188 0.000000 13 H 4.471148 2.734449 0.000000 14 H 1.078559 2.459852 4.768732 0.000000 15 H 1.079272 3.745398 5.395078 1.798532 0.000000 16 H 3.443632 5.303442 6.058447 4.387638 3.041555 17 S 3.536719 1.587407 3.188826 3.418778 4.533485 18 O 4.418287 2.625378 4.455339 4.042497 5.349611 19 O 3.859669 2.841106 3.387189 4.183963 4.650825 16 17 18 19 16 H 0.000000 17 S 5.348693 0.000000 18 O 6.241826 1.403431 0.000000 19 O 4.391267 1.748703 2.687839 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819234 -1.723479 0.998403 2 6 0 -0.833418 -1.234102 -0.567292 3 6 0 -2.115446 -0.050396 -0.178758 4 6 0 -0.819736 1.185281 0.765082 5 6 0 0.416620 0.378254 1.055755 6 6 0 0.245758 -0.926144 1.507009 7 1 0 -3.437631 -0.548550 -1.761067 8 1 0 -1.169485 -2.599128 1.525727 9 1 0 -1.333774 -2.002743 -1.151564 10 6 0 -2.990365 0.213883 -1.141986 11 6 0 -0.724972 2.482513 0.467988 12 1 0 1.368706 0.938223 1.051289 13 1 0 0.627843 -1.282737 2.463971 14 1 0 0.207195 3.025028 0.462218 15 1 0 -1.573220 3.101803 0.219423 16 1 0 -3.336695 1.209107 -1.380237 17 16 0 1.751121 0.049011 -0.206854 18 8 0 2.836510 0.349414 -1.044293 19 8 0 0.472726 -0.921919 -0.900371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5012775 0.8629712 0.7620488 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0311409696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.007803 0.009009 -0.010693 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.327655136334 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019867532 -0.083233212 -0.066163099 2 6 -0.029201595 0.010374758 0.129124346 3 6 -0.012908007 -0.111746577 -0.085086479 4 6 -0.003736938 0.058259551 -0.055030858 5 6 0.080633451 -0.010414011 0.021364695 6 6 -0.063549327 0.095323531 0.062944253 7 1 -0.000550430 -0.000565088 -0.002738565 8 1 0.016766889 0.005624736 -0.007065406 9 1 0.006311534 -0.007692946 -0.017502012 10 6 -0.015350612 -0.020950742 0.014032200 11 6 -0.005431683 0.022028831 0.009769590 12 1 -0.003466356 -0.051792614 0.075355220 13 1 0.000907507 -0.010103286 -0.002714032 14 1 -0.001573747 -0.002273093 0.007873132 15 1 0.000061038 0.000860938 -0.002459087 16 1 -0.000981783 0.003840765 0.011099402 17 16 -0.028618984 0.055844388 -0.057688760 18 8 0.017288432 0.005645882 0.003470280 19 8 0.023533078 0.040968190 -0.038584818 ------------------------------------------------------------------- Cartesian Forces: Max 0.129124346 RMS 0.042323558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093339906 RMS 0.023078279 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-01 DEPred=-1.06D-01 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1330D+00 Trust test= 9.44D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10278256 RMS(Int)= 0.00896028 Iteration 2 RMS(Cart)= 0.01240967 RMS(Int)= 0.00328297 Iteration 3 RMS(Cart)= 0.00007747 RMS(Int)= 0.00328224 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00328224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10001 -0.03542 -0.09181 0.00000 -0.09233 3.00768 R2 2.69154 -0.06096 -0.12824 0.00000 -0.12617 2.56537 R3 2.04187 -0.01232 -0.03069 0.00000 -0.03069 2.01118 R4 3.37818 -0.06320 -0.16819 0.00000 -0.16698 3.21120 R5 2.05498 -0.00198 -0.00947 0.00000 -0.00947 2.04551 R6 2.61467 -0.02320 -0.06190 0.00000 -0.06445 2.55022 R7 3.82481 -0.09334 -0.25618 0.00000 -0.25169 3.57313 R8 2.50924 -0.02705 -0.05918 0.00000 -0.05918 2.45006 R9 2.84362 -0.03921 -0.09251 0.00000 -0.09131 2.75231 R10 2.52125 -0.01641 -0.03533 0.00000 -0.03533 2.48592 R11 2.62820 0.05791 0.11914 0.00000 0.12150 2.74970 R12 2.08732 0.01995 0.05512 0.00000 0.05512 2.14243 R13 3.52700 0.06132 0.25098 0.00000 0.24939 3.77638 R14 2.06052 0.00196 0.00659 0.00000 0.00659 2.06711 R15 2.03934 0.00060 -0.00072 0.00000 -0.00072 2.03862 R16 2.04158 0.00098 0.00029 0.00000 0.00029 2.04188 R17 2.03818 -0.00095 -0.00339 0.00000 -0.00339 2.03479 R18 2.03953 -0.00070 -0.00286 0.00000 -0.00286 2.03667 R19 2.65210 -0.00228 -0.00337 0.00000 -0.00337 2.64873 R20 3.30457 -0.00717 -0.00644 0.00000 -0.01281 3.29176 A1 1.75207 0.03921 0.10979 0.00000 0.11514 1.86721 A2 2.35286 -0.03080 -0.07530 0.00000 -0.08099 2.27187 A3 2.11973 -0.00280 -0.00987 0.00000 -0.01161 2.10812 A4 1.56709 0.00090 0.00343 0.00000 -0.00084 1.56625 A5 1.88170 0.00764 0.02541 0.00000 0.02647 1.90817 A6 1.86388 0.01624 0.04771 0.00000 0.05043 1.91431 A7 1.82847 0.01259 0.03094 0.00000 0.03121 1.85968 A8 2.18942 -0.00823 -0.01630 0.00000 -0.01450 2.17493 A9 2.05386 -0.02003 -0.06179 0.00000 -0.06619 1.98767 A10 1.61732 0.03832 0.10853 0.00000 0.11335 1.73067 A11 2.03383 -0.00808 -0.01702 0.00000 -0.01873 2.01510 A12 2.26345 -0.01578 -0.03822 0.00000 -0.04176 2.22169 A13 1.86359 -0.00849 -0.01196 0.00000 -0.00917 1.85442 A14 2.13558 -0.01015 -0.02103 0.00000 -0.02350 2.11208 A15 2.10147 0.02742 0.06189 0.00000 0.06015 2.16162 A16 2.05413 0.00934 0.01252 0.00000 0.00162 2.05575 A17 2.02143 -0.02011 -0.07509 0.00000 -0.06662 1.95481 A18 2.15484 -0.02312 -0.07133 0.00000 -0.07472 2.08012 A19 2.19282 0.00708 0.04539 0.00000 0.03696 2.22978 A20 1.71316 -0.01272 -0.03971 0.00000 -0.03788 1.67529 A21 1.01265 0.05778 0.24488 0.00000 0.24310 1.25575 A22 2.09559 -0.02620 -0.05599 0.00000 -0.05594 2.03965 A23 1.97397 0.02326 0.04713 0.00000 0.04615 2.02012 A24 2.15129 0.00391 0.01263 0.00000 0.01253 2.16382 A25 2.15150 -0.00089 -0.00458 0.00000 -0.00475 2.14676 A26 2.15862 -0.00009 -0.00026 0.00000 -0.00043 2.15819 A27 1.97301 0.00091 0.00473 0.00000 0.00456 1.97757 A28 2.15513 0.00121 0.00334 0.00000 0.00328 2.15841 A29 2.15720 -0.00076 -0.00296 0.00000 -0.00302 2.15418 A30 1.97079 -0.00049 -0.00050 0.00000 -0.00056 1.97023 A31 2.73604 -0.01988 -0.04734 0.00000 -0.04615 2.68989 A32 1.41367 0.02160 0.06961 0.00000 0.06390 1.47757 A33 2.03486 -0.00836 -0.04025 0.00000 -0.03699 1.99787 A34 2.37448 -0.03151 -0.08695 0.00000 -0.08842 2.28606 D1 -1.66101 0.02583 0.09079 0.00000 0.09329 -1.56772 D2 2.78165 0.01161 0.05513 0.00000 0.05800 2.83965 D3 0.55909 0.02102 0.08492 0.00000 0.08958 0.64867 D4 1.85758 0.00381 0.00450 0.00000 0.00658 1.86416 D5 0.01705 -0.01041 -0.03116 0.00000 -0.02870 -0.01165 D6 -2.20550 -0.00101 -0.00137 0.00000 0.00287 -2.20263 D7 0.64793 -0.00890 -0.04029 0.00000 -0.04210 0.60582 D8 -2.85366 -0.00469 -0.02537 0.00000 -0.03095 -2.88461 D9 -2.80481 -0.00030 0.00428 0.00000 0.01161 -2.79321 D10 -0.02322 0.00391 0.01919 0.00000 0.02277 -0.00046 D11 1.29886 -0.00797 -0.03140 0.00000 -0.03399 1.26487 D12 -2.58380 -0.00277 -0.00640 0.00000 -0.00581 -2.58961 D13 -3.09266 0.00126 -0.00177 0.00000 -0.00371 -3.09638 D14 -0.69214 0.00645 0.02323 0.00000 0.02446 -0.66767 D15 -0.63164 -0.02687 -0.08985 0.00000 -0.09247 -0.72411 D16 1.76889 -0.02167 -0.06485 0.00000 -0.06430 1.70460 D17 -0.87250 0.00063 0.00242 0.00000 0.00231 -0.87019 D18 0.90994 0.01089 0.03751 0.00000 0.03409 0.94403 D19 -2.98911 -0.00889 -0.02866 0.00000 -0.02572 -3.01483 D20 -0.29248 -0.00845 -0.02015 0.00000 -0.01934 -0.31182 D21 2.23417 0.01488 0.04588 0.00000 0.04506 2.27923 D22 -2.53161 -0.02711 -0.08664 0.00000 -0.08532 -2.61693 D23 -0.00496 -0.00378 -0.02061 0.00000 -0.02092 -0.02588 D24 0.76366 -0.02094 -0.06563 0.00000 -0.06617 0.69749 D25 -2.39057 -0.02866 -0.09516 0.00000 -0.09570 -2.48627 D26 2.83718 0.01644 0.05444 0.00000 0.05498 2.89216 D27 -0.31706 0.00872 0.02492 0.00000 0.02546 -0.29160 D28 -0.72585 0.00950 0.02160 0.00000 0.02337 -0.70248 D29 2.58928 0.03019 0.14001 0.00000 0.13578 2.72506 D30 1.41418 -0.02445 -0.10733 0.00000 -0.10214 1.31204 D31 3.01621 0.00230 -0.00746 0.00000 -0.00680 3.00941 D32 0.04816 0.02300 0.11095 0.00000 0.10561 0.15377 D33 -1.12694 -0.03165 -0.13639 0.00000 -0.13231 -1.25925 D34 -2.49567 -0.01301 -0.04601 0.00000 -0.04680 -2.54247 D35 0.65866 -0.00813 -0.02743 0.00000 -0.02822 0.63044 D36 -0.04915 -0.00101 -0.00199 0.00000 -0.00120 -0.05035 D37 3.10518 0.00386 0.01658 0.00000 0.01738 3.12256 D38 0.63714 0.00361 0.02159 0.00000 0.01787 0.65501 D39 -2.10653 -0.00417 0.00009 0.00000 0.00033 -2.10620 D40 -2.69689 -0.02227 -0.11862 0.00000 -0.12683 -2.82372 D41 0.84263 -0.03006 -0.14012 0.00000 -0.14437 0.69826 D42 -1.71513 0.03907 0.14600 0.00000 0.14402 -1.57111 D43 1.82438 0.03128 0.12449 0.00000 0.12648 1.95087 D44 1.25791 0.00730 0.04203 0.00000 0.03659 1.29450 D45 -1.20698 0.01450 0.07080 0.00000 0.06682 -1.14016 D46 -2.73697 -0.00989 -0.04137 0.00000 -0.04311 -2.78008 D47 1.08132 -0.00269 -0.01259 0.00000 -0.01287 1.06845 D48 -0.51710 -0.00967 -0.03757 0.00000 -0.03188 -0.54897 D49 -2.98199 -0.00248 -0.00879 0.00000 -0.00165 -2.98364 D50 -0.01991 -0.00573 -0.01436 0.00000 -0.01659 -0.03650 D51 -2.88158 0.00895 0.02166 0.00000 0.02024 -2.86134 Item Value Threshold Converged? Maximum Force 0.093340 0.000450 NO RMS Force 0.023078 0.000300 NO Maximum Displacement 0.416902 0.001800 NO RMS Displacement 0.112151 0.001200 NO Predicted change in Energy=-1.124010D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556021 0.997176 -0.058637 2 6 0 -0.396817 1.312574 -1.102639 3 6 0 0.736084 1.302057 0.163864 4 6 0 0.781252 -0.555906 0.511890 5 6 0 -0.420330 -1.113339 -0.093706 6 6 0 -1.655661 -0.353983 0.027047 7 1 0 1.659048 3.090356 -0.400412 8 1 0 -2.325409 1.625447 0.323449 9 1 0 -0.481319 2.340131 -1.432261 10 6 0 1.748458 2.097777 0.012606 11 6 0 1.924119 -1.201267 0.600678 12 1 0 -0.303455 -2.215416 -0.332675 13 1 0 -2.562546 -0.734087 0.506240 14 1 0 2.062678 -2.217693 0.273414 15 1 0 2.813969 -0.775820 1.035107 16 1 0 2.754743 1.851557 0.319655 17 16 0 -0.501096 -1.328455 -2.078829 18 8 0 -0.171979 -1.942254 -3.295194 19 8 0 -0.432242 0.411882 -2.106979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.591593 0.000000 3 C 2.322974 1.699295 0.000000 4 C 2.863636 2.736013 1.890818 0.000000 5 C 2.396935 2.627461 2.690311 1.456461 0.000000 6 C 1.357534 2.374508 2.912324 2.492869 1.455076 7 H 3.851608 2.807172 2.090044 3.859799 4.699887 8 H 1.064270 2.418900 3.082659 3.800679 3.362186 9 H 2.201217 1.082435 2.259930 3.709561 3.704309 10 C 3.483674 2.542149 1.296515 2.868242 3.876366 11 C 4.168840 3.821967 2.805150 1.315492 2.446700 12 H 3.459012 3.612239 3.701325 2.154960 1.133728 13 H 2.080732 3.386398 3.891538 3.348547 2.256736 14 H 4.851868 4.517237 3.763044 2.111980 2.742208 15 H 4.841136 4.386399 3.065003 2.110463 3.442212 16 H 4.410868 3.499393 2.097904 3.118894 4.363778 17 S 3.256163 2.817597 3.671495 2.992168 1.998377 18 O 4.585970 3.930872 4.828583 4.162271 3.316369 19 O 2.408559 1.349519 2.704464 3.044282 2.525808 6 7 8 9 10 6 C 0.000000 7 H 4.799322 0.000000 8 H 2.110583 4.306487 0.000000 9 H 3.281297 2.491731 2.644609 0.000000 10 C 4.195160 1.078791 4.112920 2.668011 0.000000 11 C 3.723140 4.414802 5.111327 4.739249 3.355649 12 H 2.328689 5.657493 4.389877 4.689748 4.788862 13 H 1.093867 5.768036 2.378455 4.188091 5.181495 14 H 4.166553 5.365850 5.833313 5.491358 4.334748 15 H 4.601274 4.282741 5.717144 5.162943 3.230848 16 H 4.939806 1.803792 5.085182 3.712144 1.080514 17 S 2.591781 5.197037 4.221918 3.725180 4.601485 18 O 3.970038 6.087659 5.519087 4.680281 5.563405 19 O 2.576309 3.802642 3.311163 2.043477 3.477116 11 12 13 14 15 11 C 0.000000 12 H 2.619491 0.000000 13 H 4.511911 2.828711 0.000000 14 H 1.076764 2.442527 4.862920 0.000000 15 H 1.077760 3.696160 5.402624 1.795442 0.000000 16 H 3.176263 5.130144 5.915566 4.127940 2.723690 17 S 3.616297 1.968455 3.359379 3.591202 4.581665 18 O 4.485589 2.977989 4.650309 4.219541 5.387761 19 O 3.935237 3.172922 3.560949 4.336538 4.671319 16 17 18 19 16 H 0.000000 17 S 5.144481 0.000000 18 O 6.002152 1.401646 0.000000 19 O 4.256534 1.741926 2.649820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731090 -1.687402 0.992246 2 6 0 -0.703587 -1.274582 -0.544632 3 6 0 -1.933315 -0.138531 -0.253492 4 6 0 -0.930775 1.153779 0.695212 5 6 0 0.279766 0.480552 1.145359 6 6 0 0.155020 -0.884153 1.634507 7 1 0 -3.111475 -0.722751 -1.877963 8 1 0 -1.109958 -2.564688 1.460754 9 1 0 -1.147687 -2.065016 -1.135948 10 6 0 -2.746212 0.068465 -1.242077 11 6 0 -0.982484 2.426597 0.366915 12 1 0 1.127113 1.210231 1.332204 13 1 0 0.439702 -1.200846 2.642082 14 1 0 -0.143781 3.097471 0.443898 15 1 0 -1.878388 2.913894 0.018396 16 1 0 -3.154298 1.038047 -1.488832 17 16 0 1.729785 0.096931 -0.175167 18 8 0 2.799486 0.446785 -1.010603 19 8 0 0.557798 -0.962485 -0.908917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4741672 0.8985062 0.8032411 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2480027997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999273 0.014722 0.022533 -0.026996 Ang= 4.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200582009397 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003107336 -0.024994588 -0.053371165 2 6 -0.019865165 0.022003545 0.130589562 3 6 -0.031190924 -0.135313210 -0.066807981 4 6 -0.013867856 0.095139566 -0.048118503 5 6 0.016900448 -0.033613443 -0.036545697 6 6 -0.006278843 0.009031255 0.044325999 7 1 0.001945639 0.001583432 -0.004350315 8 1 0.005048364 0.013667033 -0.003742638 9 1 0.003630386 0.002712885 -0.016536288 10 6 0.023532938 0.012925394 0.013307331 11 6 0.016744036 0.004843561 0.011895958 12 1 -0.015631517 -0.003307449 0.044743852 13 1 0.005097528 -0.012020461 -0.003406210 14 1 -0.000780055 -0.003964764 0.007260165 15 1 0.002527242 0.001280329 -0.002856467 16 1 0.000993022 0.004476993 0.010119590 17 16 -0.031175455 0.046281327 0.013831934 18 8 0.020130789 -0.000092031 -0.000272619 19 8 0.019132088 -0.000639373 -0.040066509 ------------------------------------------------------------------- Cartesian Forces: Max 0.135313210 RMS 0.035485686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087763608 RMS 0.015456888 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.819 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.37067. Iteration 1 RMS(Cart)= 0.13181979 RMS(Int)= 0.02183965 Iteration 2 RMS(Cart)= 0.03212313 RMS(Int)= 0.00702873 Iteration 3 RMS(Cart)= 0.00036710 RMS(Int)= 0.00702042 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00702042 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00702042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00768 -0.02535 -0.12656 0.00000 -0.12733 2.88034 R2 2.56537 0.00041 -0.17294 0.00000 -0.17062 2.39475 R3 2.01118 0.00307 -0.04207 0.00000 -0.04207 1.96911 R4 3.21120 -0.04409 -0.22887 0.00000 -0.22360 2.98760 R5 2.04551 0.00733 -0.01298 0.00000 -0.01298 2.03253 R6 2.55022 0.01110 -0.08833 0.00000 -0.09097 2.45925 R7 3.57313 -0.08776 -0.34498 0.00000 -0.33310 3.24003 R8 2.45006 0.03010 -0.08111 0.00000 -0.08111 2.36894 R9 2.75231 -0.00258 -0.12515 0.00000 -0.12251 2.62980 R10 2.48592 0.01611 -0.04842 0.00000 -0.04842 2.43749 R11 2.74970 0.00103 0.16653 0.00000 0.16973 2.91943 R12 2.14243 -0.00783 0.07555 0.00000 0.07555 2.21799 R13 3.77638 -0.00448 0.34183 0.00000 0.33608 4.11246 R14 2.06711 -0.00154 0.00904 0.00000 0.00904 2.07615 R15 2.03862 0.00296 -0.00099 0.00000 -0.00099 2.03763 R16 2.04188 0.00278 0.00040 0.00000 0.00040 2.04228 R17 2.03479 0.00144 -0.00465 0.00000 -0.00465 2.03014 R18 2.03667 0.00144 -0.00392 0.00000 -0.00392 2.03275 R19 2.64873 0.00500 -0.00462 0.00000 -0.00462 2.64410 R20 3.29176 -0.01398 -0.01756 0.00000 -0.03096 3.26080 A1 1.86721 0.01754 0.15782 0.00000 0.16747 2.03469 A2 2.27187 -0.02048 -0.11101 0.00000 -0.12201 2.14985 A3 2.10812 0.00723 -0.01591 0.00000 -0.02219 2.08593 A4 1.56625 0.01052 -0.00115 0.00000 -0.01163 1.55462 A5 1.90817 0.00559 0.03628 0.00000 0.03790 1.94607 A6 1.91431 0.00575 0.06912 0.00000 0.07626 1.99057 A7 1.85968 0.01140 0.04278 0.00000 0.04423 1.90391 A8 2.17493 -0.01550 -0.01987 0.00000 -0.01488 2.16004 A9 1.98767 -0.01077 -0.09073 0.00000 -0.10025 1.88742 A10 1.73067 0.02599 0.15537 0.00000 0.16602 1.89669 A11 2.01510 0.00495 -0.02567 0.00000 -0.02967 1.98543 A12 2.22169 -0.01705 -0.05724 0.00000 -0.06603 2.15565 A13 1.85442 0.00414 -0.01257 0.00000 -0.00704 1.84738 A14 2.11208 -0.01363 -0.03221 0.00000 -0.03748 2.07460 A15 2.16162 0.01624 0.08245 0.00000 0.07865 2.24027 A16 2.05575 0.00306 0.00222 0.00000 -0.02042 2.03533 A17 1.95481 0.00037 -0.09132 0.00000 -0.07322 1.88158 A18 2.08012 -0.01964 -0.10242 0.00000 -0.10879 1.97133 A19 2.22978 -0.00628 0.05066 0.00000 0.03071 2.26049 A20 1.67529 -0.00072 -0.05192 0.00000 -0.05108 1.62420 A21 1.25575 0.02650 0.33322 0.00000 0.32723 1.58298 A22 2.03965 -0.01407 -0.07668 0.00000 -0.07779 1.96186 A23 2.02012 0.01771 0.06326 0.00000 0.06153 2.08165 A24 2.16382 -0.00300 0.01718 0.00000 0.01734 2.18116 A25 2.14676 0.00153 -0.00651 0.00000 -0.00687 2.13988 A26 2.15819 0.00013 -0.00059 0.00000 -0.00095 2.15724 A27 1.97757 -0.00184 0.00625 0.00000 0.00588 1.98345 A28 2.15841 0.00107 0.00449 0.00000 0.00435 2.16276 A29 2.15418 0.00013 -0.00415 0.00000 -0.00429 2.14989 A30 1.97023 -0.00129 -0.00077 0.00000 -0.00091 1.96932 A31 2.68989 -0.02192 -0.06326 0.00000 -0.06023 2.62966 A32 1.47757 0.01605 0.08758 0.00000 0.07332 1.55089 A33 1.99787 -0.00295 -0.05070 0.00000 -0.04276 1.95511 A34 2.28606 -0.02354 -0.12119 0.00000 -0.12307 2.16300 D1 -1.56772 0.02641 0.12787 0.00000 0.13274 -1.43498 D2 2.83965 0.00982 0.07950 0.00000 0.08539 2.92504 D3 0.64867 0.01564 0.12278 0.00000 0.13244 0.78110 D4 1.86416 0.00677 0.00902 0.00000 0.01431 1.87847 D5 -0.01165 -0.00981 -0.03934 0.00000 -0.03304 -0.04469 D6 -2.20263 -0.00400 0.00393 0.00000 0.01401 -2.18862 D7 0.60582 -0.01378 -0.05771 0.00000 -0.05969 0.54613 D8 -2.88461 -0.01256 -0.04242 0.00000 -0.05373 -2.93834 D9 -2.79321 -0.00216 0.01591 0.00000 0.03251 -2.76070 D10 -0.00046 -0.00094 0.03121 0.00000 0.03847 0.03802 D11 1.26487 -0.00707 -0.04659 0.00000 -0.05033 1.21453 D12 -2.58961 -0.00263 -0.00797 0.00000 -0.00482 -2.59443 D13 -3.09638 0.00329 -0.00509 0.00000 -0.00920 -3.10557 D14 -0.66767 0.00774 0.03353 0.00000 0.03632 -0.63136 D15 -0.72411 -0.01752 -0.12674 0.00000 -0.13221 -0.85632 D16 1.70460 -0.01307 -0.08813 0.00000 -0.08670 1.61790 D17 -0.87019 0.00032 0.00317 0.00000 0.00238 -0.86781 D18 0.94403 0.01053 0.04672 0.00000 0.03966 0.98368 D19 -3.01483 -0.00367 -0.03525 0.00000 -0.02857 -3.04340 D20 -0.31182 -0.00073 -0.02651 0.00000 -0.02365 -0.33547 D21 2.27923 0.01639 0.06176 0.00000 0.06027 2.33950 D22 -2.61693 -0.02342 -0.11695 0.00000 -0.11318 -2.73011 D23 -0.02588 -0.00630 -0.02868 0.00000 -0.02926 -0.05515 D24 0.69749 -0.01870 -0.09070 0.00000 -0.09118 0.60631 D25 -2.48627 -0.02458 -0.13117 0.00000 -0.13162 -2.61789 D26 2.89216 0.01231 0.07536 0.00000 0.07581 2.96797 D27 -0.29160 0.00643 0.03490 0.00000 0.03537 -0.25623 D28 -0.70248 0.00414 0.03204 0.00000 0.03401 -0.66847 D29 2.72506 0.01452 0.18611 0.00000 0.17922 2.90428 D30 1.31204 -0.01090 -0.14000 0.00000 -0.12902 1.18302 D31 3.00941 -0.00151 -0.00932 0.00000 -0.00988 2.99953 D32 0.15377 0.00887 0.14476 0.00000 0.13533 0.28909 D33 -1.25925 -0.01655 -0.18136 0.00000 -0.17291 -1.43217 D34 -2.54247 -0.01376 -0.06415 0.00000 -0.06531 -2.60778 D35 0.63044 -0.01007 -0.03869 0.00000 -0.03985 0.59059 D36 -0.05035 0.00007 -0.00165 0.00000 -0.00048 -0.05083 D37 3.12256 0.00376 0.02382 0.00000 0.02498 -3.13565 D38 0.65501 -0.00409 0.02449 0.00000 0.01547 0.67048 D39 -2.10620 -0.00965 0.00045 0.00000 0.00111 -2.10509 D40 -2.82372 -0.01471 -0.17384 0.00000 -0.18932 -3.01304 D41 0.69826 -0.02027 -0.19788 0.00000 -0.20368 0.49458 D42 -1.57111 0.01938 0.19741 0.00000 0.18881 -1.38230 D43 1.95087 0.01382 0.17337 0.00000 0.17445 2.12532 D44 1.29450 0.00390 0.05016 0.00000 0.03920 1.33370 D45 -1.14016 0.01398 0.09159 0.00000 0.08461 -1.05555 D46 -2.78008 -0.00347 -0.05909 0.00000 -0.06360 -2.84368 D47 1.06845 0.00661 -0.01765 0.00000 -0.01819 1.05025 D48 -0.54897 -0.01307 -0.04369 0.00000 -0.03214 -0.58111 D49 -2.98364 -0.00299 -0.00226 0.00000 0.01327 -2.97036 D50 -0.03650 -0.00453 -0.02274 0.00000 -0.02788 -0.06438 D51 -2.86134 0.01371 0.02774 0.00000 0.02481 -2.83653 Item Value Threshold Converged? Maximum Force 0.087764 0.000450 NO RMS Force 0.015457 0.000300 NO Maximum Displacement 0.596274 0.001800 NO RMS Displacement 0.156774 0.001200 NO Predicted change in Energy=-3.782171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508286 0.919829 -0.111748 2 6 0 -0.404021 1.283296 -1.097501 3 6 0 0.654689 1.108353 0.063529 4 6 0 0.763325 -0.555906 0.461162 5 6 0 -0.398771 -1.141186 -0.032410 6 6 0 -1.698203 -0.315648 0.096681 7 1 0 1.585081 2.859593 -0.444855 8 1 0 -2.187482 1.614370 0.265195 9 1 0 -0.451047 2.320795 -1.377194 10 6 0 1.651651 1.860601 -0.044548 11 6 0 1.930037 -1.087692 0.601668 12 1 0 -0.248844 -2.305178 -0.017141 13 1 0 -2.596631 -0.636591 0.641525 14 1 0 2.150344 -2.116150 0.382876 15 1 0 2.775492 -0.555357 1.000326 16 1 0 2.636810 1.603715 0.317998 17 16 0 -0.484861 -1.154064 -2.206890 18 8 0 -0.087299 -1.681697 -3.440303 19 8 0 -0.408507 0.569657 -2.185753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524211 0.000000 3 C 2.178239 1.580969 0.000000 4 C 2.768797 2.678580 1.714548 0.000000 5 C 2.342029 2.648124 2.485842 1.391630 0.000000 6 C 1.267247 2.378571 2.750451 2.499938 1.544894 7 H 3.666411 2.620532 2.047175 3.627918 4.484642 8 H 1.042007 2.268762 2.893900 3.668210 3.298657 9 H 2.163750 1.075567 2.183655 3.623488 3.714362 10 C 3.297692 2.380710 1.253591 2.623809 3.635258 11 C 4.044894 3.735852 2.595905 1.289866 2.414180 12 H 3.463497 3.750787 3.532007 2.076827 1.173707 13 H 2.043124 3.393776 3.734969 3.365761 2.353591 14 H 4.779895 4.502503 3.568808 2.089093 2.760617 15 H 4.665151 4.229755 2.853651 2.083150 3.389054 16 H 4.223057 3.369416 2.058869 2.862588 4.107557 17 S 3.120585 2.679180 3.401751 3.005705 2.176222 18 O 4.457176 3.792126 4.540018 4.148782 3.464521 19 O 2.373528 1.301381 2.545554 3.105840 2.750267 6 7 8 9 10 6 C 0.000000 7 H 4.599497 0.000000 8 H 1.998189 4.035714 0.000000 9 H 3.267803 2.303341 2.492325 0.000000 10 C 3.997190 1.078268 3.859471 2.531613 0.000000 11 C 3.743686 4.098203 4.936428 4.604698 3.031093 12 H 2.464107 5.497371 4.381881 4.825998 4.578902 13 H 1.098650 5.557899 2.318588 4.174313 4.975396 14 H 4.258524 5.075695 5.722531 5.436135 4.030624 15 H 4.570336 3.894548 5.466191 4.933093 2.862102 16 H 4.746080 1.807016 4.824593 3.594822 1.080726 17 S 2.735248 4.847564 4.083423 3.572700 4.281193 18 O 4.119631 5.691475 5.385679 4.517596 5.206052 19 O 2.767054 3.499847 3.203642 1.929264 3.239683 11 12 13 14 15 11 C 0.000000 12 H 2.571521 0.000000 13 H 4.549264 2.954679 0.000000 14 H 1.074304 2.439641 4.978932 0.000000 15 H 1.075687 3.639192 5.384704 1.791125 0.000000 16 H 2.797083 4.870191 5.701978 3.752100 2.268567 17 S 3.704610 2.485109 3.583409 3.817958 4.612438 18 O 4.556316 3.483227 4.904112 4.451124 5.402166 19 O 3.998164 3.604587 3.773118 4.512110 4.642693 16 17 18 19 16 H 0.000000 17 S 4.870856 0.000000 18 O 5.686786 1.399200 0.000000 19 O 4.075782 1.725541 2.597242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597146 -1.651167 0.934610 2 6 0 -0.480133 -1.294356 -0.542622 3 6 0 -1.661746 -0.259995 -0.359992 4 6 0 -1.102075 1.049851 0.594337 5 6 0 0.030346 0.582449 1.254480 6 6 0 -0.012709 -0.879388 1.752355 7 1 0 -2.584953 -0.928952 -2.060319 8 1 0 -0.993412 -2.553264 1.273687 9 1 0 -0.813179 -2.101468 -1.170710 10 6 0 -2.370511 -0.116961 -1.384045 11 6 0 -1.368501 2.254031 0.216549 12 1 0 0.590105 1.509420 1.707230 13 1 0 0.098222 -1.191358 2.799924 14 1 0 -0.733811 3.098227 0.413095 15 1 0 -2.279540 2.525026 -0.287111 16 1 0 -2.881862 0.801756 -1.633940 17 16 0 1.698139 0.198293 -0.089705 18 8 0 2.753632 0.656323 -0.885885 19 8 0 0.721750 -0.961181 -0.914192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4759693 0.9442089 0.8624193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7573172023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997895 0.007995 0.042936 -0.047948 Ang= 7.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.157980856144 A.U. after 18 cycles NFock= 17 Conv=0.87D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016309608 0.096066671 -0.049503147 2 6 -0.016730670 0.043498969 0.123170170 3 6 -0.051686163 -0.153609292 -0.030456832 4 6 -0.025830610 0.129001255 -0.037587416 5 6 -0.059965148 -0.062858554 -0.060957591 6 6 0.026051054 -0.143449924 0.047167951 7 1 0.006300762 0.005478520 -0.005914880 8 1 -0.012396539 0.028977530 0.002169345 9 1 -0.000154304 0.020787104 -0.012488792 10 6 0.095975106 0.072518899 0.014102750 11 6 0.058241143 -0.021936815 0.019093022 12 1 -0.027380828 0.030642500 0.010376556 13 1 0.008662159 -0.015299420 -0.004020892 14 1 0.001132606 -0.005890903 0.006642816 15 1 0.005963651 0.001577263 -0.003108765 16 1 0.004813871 0.005677269 0.008419089 17 16 -0.036467896 0.024433121 0.054055136 18 8 0.023597131 -0.006853187 -0.008005573 19 8 0.016184282 -0.048761007 -0.073152947 ------------------------------------------------------------------- Cartesian Forces: Max 0.153609292 RMS 0.050684773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133946129 RMS 0.025929557 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00655 0.00854 0.01453 0.01687 Eigenvalues --- 0.02206 0.02291 0.02707 0.02831 0.02836 Eigenvalues --- 0.02844 0.02856 0.04071 0.05092 0.06611 Eigenvalues --- 0.07118 0.07742 0.08960 0.09425 0.10633 Eigenvalues --- 0.12535 0.13883 0.14462 0.15256 0.15691 Eigenvalues --- 0.15996 0.16000 0.16000 0.16004 0.17658 Eigenvalues --- 0.18038 0.19820 0.20101 0.21006 0.24503 Eigenvalues --- 0.28518 0.28827 0.34622 0.34799 0.34944 Eigenvalues --- 0.34970 0.35956 0.35990 0.36058 0.36067 Eigenvalues --- 0.38945 0.45177 0.46729 0.56420 0.70306 Eigenvalues --- 1.19701 RFO step: Lambda=-1.20140267D-01 EMin= 5.56726429D-03 Quartic linear search produced a step of -0.21880. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.08376953 RMS(Int)= 0.00653592 Iteration 2 RMS(Cart)= 0.01209592 RMS(Int)= 0.00155571 Iteration 3 RMS(Cart)= 0.00003352 RMS(Int)= 0.00155559 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00155559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88034 0.00475 0.02786 -0.01245 0.01579 2.89613 R2 2.39475 0.12485 0.03733 0.14244 0.17952 2.57427 R3 1.96911 0.02818 0.00921 0.03665 0.04586 2.01497 R4 2.98760 0.01320 0.04892 -0.05177 -0.00471 2.98289 R5 2.03253 0.02331 0.00284 0.03407 0.03691 2.06944 R6 2.45925 0.07571 0.01990 0.08335 0.10298 2.56224 R7 3.24003 -0.04845 0.07288 -0.33488 -0.26453 2.97549 R8 2.36894 0.13395 0.01775 0.12789 0.14564 2.51458 R9 2.62980 0.06599 0.02681 0.08710 0.11347 2.74327 R10 2.43749 0.07239 0.01060 0.06925 0.07985 2.51734 R11 2.91943 -0.04544 -0.03714 -0.05057 -0.08798 2.83145 R12 2.21799 -0.03375 -0.01653 -0.04915 -0.06569 2.15230 R13 4.11246 -0.03606 -0.07353 -0.06681 -0.13850 3.97396 R14 2.07615 -0.00461 -0.00198 -0.00709 -0.00907 2.06708 R15 2.03763 0.00688 0.00022 0.01043 0.01065 2.04828 R16 2.04228 0.00586 -0.00009 0.00909 0.00900 2.05128 R17 2.03014 0.00452 0.00102 0.00655 0.00757 2.03771 R18 2.03275 0.00432 0.00086 0.00630 0.00716 2.03992 R19 2.64410 0.01635 0.00101 0.00858 0.00959 2.65369 R20 3.26080 -0.00643 0.00677 -0.01872 -0.00950 3.25130 A1 2.03469 -0.01676 -0.03664 0.00032 -0.03988 1.99480 A2 2.14985 -0.00339 0.02670 -0.03951 -0.01179 2.13807 A3 2.08593 0.02235 0.00486 0.05490 0.06072 2.14665 A4 1.55462 0.02555 0.00255 0.09232 0.09711 1.65173 A5 1.94607 -0.00092 -0.00829 0.00786 -0.00242 1.94365 A6 1.99057 -0.00688 -0.01669 -0.01011 -0.02720 1.96337 A7 1.90391 0.00822 -0.00968 0.03343 0.02142 1.92533 A8 2.16004 -0.02690 0.00326 -0.07944 -0.07719 2.08285 A9 1.88742 0.00409 0.02193 -0.02300 0.00039 1.88780 A10 1.89669 0.00408 -0.03633 0.05930 0.02006 1.91675 A11 1.98543 0.02251 0.00649 0.06293 0.07034 2.05577 A12 2.15565 -0.01460 0.01445 -0.04259 -0.02996 2.12569 A13 1.84738 0.02238 0.00154 0.06247 0.06316 1.91054 A14 2.07460 -0.01497 0.00820 -0.04239 -0.03337 2.04124 A15 2.24027 -0.00381 -0.01721 0.01115 -0.00652 2.23375 A16 2.03533 0.00366 0.00447 0.00181 0.00937 2.04470 A17 1.88158 0.01802 0.01602 0.04321 0.05698 1.93856 A18 1.97133 -0.02080 0.02380 -0.06524 -0.03996 1.93138 A19 2.26049 -0.02237 -0.00672 -0.06787 -0.07200 2.18849 A20 1.62420 0.01304 0.01118 0.01492 0.02641 1.65061 A21 1.58298 0.00158 -0.07160 0.07688 0.00757 1.59055 A22 1.96186 -0.00421 0.01702 -0.02214 -0.00494 1.95692 A23 2.08165 0.01348 -0.01346 0.05719 0.04471 2.12636 A24 2.18116 -0.00876 -0.00379 -0.02890 -0.03328 2.14787 A25 2.13988 0.00550 0.00150 0.01270 0.01420 2.15409 A26 2.15724 0.00117 0.00021 0.00205 0.00226 2.15950 A27 1.98345 -0.00685 -0.00129 -0.01654 -0.01782 1.96563 A28 2.16276 0.00102 -0.00095 0.00335 0.00240 2.16516 A29 2.14989 0.00193 0.00094 0.00383 0.00477 2.15466 A30 1.96932 -0.00304 0.00020 -0.00797 -0.00777 1.96155 A31 2.62966 -0.02507 0.01318 -0.08141 -0.06940 2.56026 A32 1.55089 0.01821 -0.01604 0.03416 0.01963 1.57053 A33 1.95511 -0.00550 0.00936 -0.00787 -0.00319 1.95192 A34 2.16300 -0.01043 0.02693 -0.05315 -0.02674 2.13625 D1 -1.43498 0.02671 -0.02904 0.14590 0.11452 -1.32047 D2 2.92504 0.00736 -0.01868 0.07051 0.04911 2.97416 D3 0.78110 0.00785 -0.02898 0.10262 0.07043 0.85154 D4 1.87847 0.00985 -0.00313 0.03495 0.03206 1.91053 D5 -0.04469 -0.00950 0.00723 -0.04043 -0.03334 -0.07803 D6 -2.18862 -0.00902 -0.00306 -0.00833 -0.01203 -2.20065 D7 0.54613 -0.02015 0.01306 -0.10989 -0.09685 0.44929 D8 -2.93834 -0.02077 0.01176 -0.09978 -0.08544 -3.02378 D9 -2.76070 -0.00643 -0.00711 -0.01279 -0.02151 -2.78221 D10 0.03802 -0.00705 -0.00842 -0.00268 -0.01011 0.02791 D11 1.21453 -0.00576 0.01101 -0.03836 -0.03079 1.18374 D12 -2.59443 0.00107 0.00105 0.03258 0.03240 -2.56204 D13 -3.10557 0.00368 0.00201 0.00816 0.01008 -3.09550 D14 -0.63136 0.01052 -0.00795 0.07910 0.07327 -0.55809 D15 -0.85632 -0.00705 0.02893 -0.06766 -0.03811 -0.89443 D16 1.61790 -0.00022 0.01897 0.00328 0.02508 1.64298 D17 -0.86781 -0.00168 -0.00052 -0.00988 -0.01071 -0.87853 D18 0.98368 0.00999 -0.00868 0.05611 0.04818 1.03186 D19 -3.04340 0.00124 0.00625 0.00471 0.01078 -3.03262 D20 -0.33547 0.00986 0.00517 0.02905 0.03410 -0.30137 D21 2.33950 0.01617 -0.01319 0.09073 0.07818 2.41768 D22 -2.73011 -0.01629 0.02476 -0.10606 -0.08017 -2.81028 D23 -0.05515 -0.00998 0.00640 -0.04439 -0.03609 -0.09124 D24 0.60631 -0.01387 0.01995 -0.09288 -0.07279 0.53352 D25 -2.61789 -0.01698 0.02880 -0.12188 -0.09294 -2.71083 D26 2.96797 0.00563 -0.01659 0.04388 0.02716 2.99513 D27 -0.25623 0.00253 -0.00774 0.01488 0.00700 -0.24922 D28 -0.66847 -0.00557 -0.00744 -0.00604 -0.01165 -0.68011 D29 2.90428 0.00196 -0.03921 0.05577 0.01924 2.92353 D30 1.18302 -0.00036 0.02823 -0.02814 0.00101 1.18403 D31 2.99953 -0.00981 0.00216 -0.05848 -0.05580 2.94373 D32 0.28909 -0.00227 -0.02961 0.00333 -0.02491 0.26418 D33 -1.43217 -0.00460 0.03783 -0.08058 -0.04315 -1.47532 D34 -2.60778 -0.01347 0.01429 -0.08659 -0.07189 -2.67967 D35 0.59059 -0.01140 0.00872 -0.06794 -0.05881 0.53177 D36 -0.05083 0.00102 0.00011 0.00034 0.00003 -0.05080 D37 -3.13565 0.00309 -0.00546 0.01899 0.01311 -3.12254 D38 0.67048 -0.01262 -0.00339 -0.01782 -0.01783 0.65266 D39 -2.10509 -0.01720 -0.00024 -0.04871 -0.04763 -2.15271 D40 -3.01304 -0.00789 0.04142 -0.05666 -0.01139 -3.02443 D41 0.49458 -0.01247 0.04457 -0.08755 -0.04119 0.45339 D42 -1.38230 0.00267 -0.04131 0.04869 0.00989 -1.37241 D43 2.12532 -0.00190 -0.03817 0.01780 -0.01991 2.10541 D44 1.33370 0.00153 -0.00858 -0.01105 -0.01764 1.31607 D45 -1.05555 0.01665 -0.01851 0.07493 0.05721 -0.99833 D46 -2.84368 0.00598 0.01392 -0.02161 -0.00643 -2.85012 D47 1.05025 0.02111 0.00398 0.06437 0.06842 1.11867 D48 -0.58111 -0.01555 0.00703 -0.08269 -0.07616 -0.65727 D49 -2.97036 -0.00043 -0.00290 0.00329 -0.00131 -2.97167 D50 -0.06438 -0.00103 0.00610 -0.03368 -0.02776 -0.09214 D51 -2.83653 0.02165 -0.00543 0.05676 0.05331 -2.78322 Item Value Threshold Converged? Maximum Force 0.133946 0.000450 NO RMS Force 0.025930 0.000300 NO Maximum Displacement 0.337982 0.001800 NO RMS Displacement 0.088037 0.001200 NO Predicted change in Energy=-9.016502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603394 0.941881 -0.139443 2 6 0 -0.434586 1.296102 -1.065283 3 6 0 0.674539 1.056487 0.031996 4 6 0 0.748660 -0.474873 0.390733 5 6 0 -0.459633 -1.137647 -0.065471 6 6 0 -1.749784 -0.392380 0.092995 7 1 0 1.763934 2.839477 -0.378412 8 1 0 -2.291731 1.672774 0.219626 9 1 0 -0.460951 2.351858 -1.354976 10 6 0 1.763339 1.820332 -0.009379 11 6 0 1.962731 -1.000287 0.547305 12 1 0 -0.343494 -2.270128 -0.030816 13 1 0 -2.605427 -0.791273 0.645509 14 1 0 2.195555 -2.040925 0.387261 15 1 0 2.811310 -0.440152 0.909843 16 1 0 2.722378 1.525785 0.405083 17 16 0 -0.540806 -1.168489 -2.166607 18 8 0 -0.055949 -1.745551 -3.351470 19 8 0 -0.423214 0.547750 -2.195877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532568 0.000000 3 C 2.287249 1.578479 0.000000 4 C 2.796504 2.580001 1.574564 0.000000 5 C 2.374467 2.631232 2.471856 1.451676 0.000000 6 C 1.362244 2.433583 2.824939 2.517474 1.498340 7 H 3.872580 2.772596 2.129382 3.550674 4.567242 8 H 1.066275 2.289511 3.035420 3.726345 3.366946 9 H 2.184201 1.095098 2.211565 3.535685 3.720144 10 C 3.481880 2.494118 1.330660 2.541187 3.700594 11 C 4.118360 3.690660 2.480988 1.332120 2.502441 12 H 3.451977 3.714352 3.479469 2.143232 1.138948 13 H 2.150358 3.463595 3.814288 3.378597 2.286897 14 H 4.858658 4.490353 3.468957 2.132143 2.840933 15 H 4.743482 4.177504 2.752514 2.127253 3.483792 16 H 4.398835 3.490150 2.133794 2.810409 4.176180 17 S 3.113222 2.701556 3.355807 2.946831 2.102930 18 O 4.464750 3.823829 4.453412 4.033126 3.366051 19 O 2.403557 1.355877 2.535211 3.018210 2.716710 6 7 8 9 10 6 C 0.000000 7 H 4.797222 0.000000 8 H 2.138832 4.262308 0.000000 9 H 3.359844 2.478218 2.508442 0.000000 10 C 4.153145 1.083902 4.064212 2.653417 0.000000 11 C 3.789290 3.954777 5.035184 4.552998 2.881935 12 H 2.349237 5.538063 4.405090 4.809361 4.601203 13 H 1.093852 5.772528 2.520180 4.298836 5.131810 14 H 4.286023 4.958919 5.827126 5.421159 3.905565 15 H 4.633907 3.675944 5.566137 4.861319 2.655749 16 H 4.876165 1.805067 5.019690 3.730119 1.085491 17 S 2.677644 4.957143 4.102758 3.613581 4.346927 18 O 4.069950 5.759647 5.425532 4.575891 5.214874 19 O 2.807591 3.652233 3.254487 1.990815 3.343838 11 12 13 14 15 11 C 0.000000 12 H 2.695440 0.000000 13 H 4.573992 2.785815 0.000000 14 H 1.078308 2.583427 4.967670 0.000000 15 H 1.079477 3.766489 5.434537 1.792964 0.000000 16 H 2.641653 4.898830 5.814814 3.605452 2.031650 17 S 3.696121 2.411253 3.508981 3.843314 4.607787 18 O 4.453194 3.374108 4.835941 4.374315 5.299437 19 O 3.951480 3.554473 3.824723 4.497976 4.591687 16 17 18 19 16 H 0.000000 17 S 4.951876 0.000000 18 O 5.703721 1.404275 0.000000 19 O 4.197176 1.720512 2.594130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459621 -1.888071 0.665235 2 6 0 -0.511167 -1.220923 -0.713541 3 6 0 -1.640164 -0.192125 -0.315374 4 6 0 -1.077546 0.838450 0.733734 5 6 0 0.141112 0.313192 1.322240 6 6 0 0.179535 -1.154956 1.619034 7 1 0 -2.814225 -0.480678 -2.068254 8 1 0 -0.818323 -2.877440 0.836772 9 1 0 -0.879851 -1.912942 -1.478015 10 6 0 -2.510246 0.168605 -1.255314 11 6 0 -1.427729 2.113866 0.574896 12 1 0 0.693722 1.119121 1.907308 13 1 0 0.383372 -1.557214 2.615604 14 1 0 -0.839153 2.949062 0.919531 15 1 0 -2.365929 2.423633 0.140044 16 1 0 -3.059611 1.104703 -1.240836 17 16 0 1.681734 0.235692 -0.107022 18 8 0 2.628912 0.956790 -0.851912 19 8 0 0.699489 -0.757731 -1.111246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4701668 0.9478736 0.8632907 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7521132903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995631 -0.088414 -0.026283 -0.014523 Ang= -10.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.699235510333E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020683562 -0.025909242 -0.021530413 2 6 -0.012890255 0.024381743 0.090344961 3 6 0.023472291 -0.051415853 -0.042807148 4 6 -0.000816346 0.059723378 -0.033165775 5 6 -0.009636704 -0.044004090 -0.045801449 6 6 0.031425602 0.009422112 0.024448858 7 1 0.001234814 -0.002637156 -0.003455577 8 1 -0.002709327 0.007242549 -0.003282029 9 1 0.001575501 0.006339394 -0.009812598 10 6 -0.001690388 0.011839676 0.014880664 11 6 0.002593482 -0.012184471 0.012040386 12 1 -0.016197372 0.018735839 0.014972525 13 1 0.007050509 -0.004603714 -0.007393697 14 1 -0.001527392 -0.001640145 0.005827941 15 1 0.001418599 0.000984626 -0.004236158 16 1 -0.002533312 0.002655232 0.004577078 17 16 -0.037406481 0.025702071 0.042104555 18 8 0.024003707 -0.006605712 -0.003772912 19 8 0.013316634 -0.018026237 -0.033939213 ------------------------------------------------------------------- Cartesian Forces: Max 0.090344961 RMS 0.024442544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033255227 RMS 0.009764180 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.81D-02 DEPred=-9.02D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 8.4853D-01 1.8053D+00 Trust test= 9.77D-01 RLast= 6.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.00656 0.00995 0.01358 0.01665 Eigenvalues --- 0.02239 0.02303 0.02587 0.02828 0.02838 Eigenvalues --- 0.02849 0.02869 0.04179 0.05643 0.06498 Eigenvalues --- 0.07247 0.07619 0.09257 0.09581 0.10796 Eigenvalues --- 0.12213 0.13457 0.14528 0.14983 0.15886 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16474 Eigenvalues --- 0.18127 0.19954 0.20429 0.21790 0.23920 Eigenvalues --- 0.28286 0.28822 0.34088 0.34780 0.34947 Eigenvalues --- 0.34966 0.35957 0.35990 0.36058 0.36068 Eigenvalues --- 0.40098 0.45371 0.46508 0.56383 0.80302 Eigenvalues --- 1.19494 RFO step: Lambda=-6.62268324D-02 EMin= 5.09396162D-03 Quartic linear search produced a step of 0.59078. Iteration 1 RMS(Cart)= 0.08716048 RMS(Int)= 0.01210798 Iteration 2 RMS(Cart)= 0.01945872 RMS(Int)= 0.00468028 Iteration 3 RMS(Cart)= 0.00015777 RMS(Int)= 0.00467931 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00467931 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00467931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89613 -0.00200 0.00933 -0.00487 0.00339 2.89953 R2 2.57427 -0.00976 0.10606 -0.12186 -0.01862 2.55565 R3 2.01497 0.00561 0.02709 0.00014 0.02723 2.04220 R4 2.98289 -0.01086 -0.00278 -0.07441 -0.07953 2.90336 R5 2.06944 0.00867 0.02180 0.01341 0.03521 2.10465 R6 2.56224 0.02867 0.06084 0.03985 0.09714 2.65938 R7 2.97549 -0.02708 -0.15628 -0.13488 -0.29018 2.68531 R8 2.51458 0.00386 0.08604 -0.05381 0.03223 2.54681 R9 2.74327 0.01172 0.06704 -0.00108 0.06715 2.81042 R10 2.51734 0.00893 0.04717 -0.01395 0.03322 2.55056 R11 2.83145 -0.02203 -0.05197 -0.03440 -0.08650 2.74496 R12 2.15230 -0.01983 -0.03881 -0.04248 -0.08128 2.07102 R13 3.97396 -0.03326 -0.08182 -0.09904 -0.17667 3.79729 R14 2.06708 -0.00757 -0.00536 -0.02222 -0.02758 2.03950 R15 2.04828 -0.00130 0.00629 -0.00908 -0.00279 2.04549 R16 2.05128 -0.00121 0.00532 -0.00811 -0.00279 2.04849 R17 2.03771 0.00039 0.00447 -0.00188 0.00259 2.04030 R18 2.03992 0.00020 0.00423 -0.00234 0.00189 2.04180 R19 2.65369 0.01419 0.00567 0.01181 0.01747 2.67117 R20 3.25130 -0.00933 -0.00562 -0.01164 -0.01572 3.23557 A1 1.99480 -0.00035 -0.02356 0.01502 -0.01915 1.97565 A2 2.13807 -0.00461 -0.00696 -0.01872 -0.02438 2.11369 A3 2.14665 0.00576 0.03587 0.00989 0.04680 2.19345 A4 1.65173 0.01501 0.05737 0.10046 0.15582 1.80755 A5 1.94365 0.00403 -0.00143 0.02077 0.01256 1.95621 A6 1.96337 -0.00480 -0.01607 -0.02414 -0.03578 1.92758 A7 1.92533 0.00378 0.01266 0.02406 0.02828 1.95362 A8 2.08285 -0.01361 -0.04560 -0.07629 -0.12259 1.96027 A9 1.88780 -0.00203 0.00023 -0.02756 -0.02709 1.86071 A10 1.91675 0.00138 0.01185 0.01493 0.01877 1.93551 A11 2.05577 0.00455 0.04156 0.02571 0.06199 2.11777 A12 2.12569 0.00298 -0.01770 0.05170 0.02283 2.14851 A13 1.91054 0.00700 0.03732 0.03253 0.06940 1.97994 A14 2.04124 0.01033 -0.01971 0.07033 0.05117 2.09241 A15 2.23375 -0.01401 -0.00385 -0.06091 -0.07239 2.16136 A16 2.04470 -0.00151 0.00554 -0.01123 -0.00664 2.03806 A17 1.93856 0.00815 0.03366 0.03769 0.07237 2.01093 A18 1.93138 -0.00945 -0.02360 -0.04276 -0.06507 1.86630 A19 2.18849 -0.00826 -0.04253 -0.04970 -0.09376 2.09473 A20 1.65061 0.00424 0.01560 0.00609 0.02311 1.67372 A21 1.59055 0.00662 0.00447 0.07499 0.08216 1.67272 A22 1.95692 0.00826 -0.00292 0.04739 0.04000 1.99692 A23 2.12636 0.00018 0.02642 0.00014 0.02946 2.15583 A24 2.14787 -0.00703 -0.01966 -0.02648 -0.04706 2.10082 A25 2.15409 0.00051 0.00839 -0.00320 0.00513 2.15922 A26 2.15950 -0.00032 0.00134 -0.00328 -0.00200 2.15750 A27 1.96563 -0.00028 -0.01053 0.00608 -0.00451 1.96112 A28 2.16516 -0.00072 0.00142 -0.00602 -0.00467 2.16049 A29 2.15466 0.00068 0.00282 0.00209 0.00485 2.15951 A30 1.96155 -0.00004 -0.00459 0.00329 -0.00136 1.96019 A31 2.56026 -0.02572 -0.04100 -0.13041 -0.17262 2.38765 A32 1.57053 0.01066 0.01160 0.02494 0.03184 1.60237 A33 1.95192 0.00366 -0.00189 0.00902 -0.01419 1.93773 A34 2.13625 -0.01314 -0.01580 -0.04640 -0.06418 2.07207 D1 -1.32047 0.01722 0.06765 0.13756 0.20283 -1.11763 D2 2.97416 0.00502 0.02902 0.05891 0.08242 3.05658 D3 0.85154 0.00814 0.04161 0.09679 0.13307 0.98461 D4 1.91053 0.00709 0.01894 0.06168 0.08498 1.99551 D5 -0.07803 -0.00512 -0.01970 -0.01697 -0.03543 -0.11346 D6 -2.20065 -0.00199 -0.00710 0.02092 0.01522 -2.18543 D7 0.44929 -0.01397 -0.05722 -0.12476 -0.18214 0.26715 D8 -3.02378 -0.01090 -0.05048 -0.06458 -0.10970 -3.13349 D9 -2.78221 -0.00437 -0.01271 -0.05012 -0.06225 -2.84446 D10 0.02791 -0.00131 -0.00597 0.01006 0.01019 0.03809 D11 1.18374 -0.01313 -0.01819 -0.08048 -0.10796 1.07578 D12 -2.56204 0.00058 0.01914 0.07003 0.08570 -2.47634 D13 -3.09550 -0.00104 0.00595 -0.00667 -0.00118 -3.09668 D14 -0.55809 0.01268 0.04328 0.14384 0.19247 -0.36562 D15 -0.89443 -0.01212 -0.02251 -0.08933 -0.10970 -1.00413 D16 1.64298 0.00160 0.01482 0.06118 0.08395 1.72693 D17 -0.87853 0.00535 -0.00633 0.03358 0.02612 -0.85241 D18 1.03186 0.01282 0.02846 0.09887 0.12390 1.15576 D19 -3.03262 0.00487 0.00637 0.04291 0.05096 -2.98166 D20 -0.30137 0.00572 0.02015 0.03529 0.05619 -0.24518 D21 2.41768 0.00845 0.04619 0.10206 0.15867 2.57635 D22 -2.81028 -0.00925 -0.04736 -0.11102 -0.15742 -2.96771 D23 -0.09124 -0.00652 -0.02132 -0.04425 -0.05494 -0.14618 D24 0.53352 -0.01118 -0.04300 -0.12103 -0.16650 0.36702 D25 -2.71083 -0.01237 -0.05491 -0.12579 -0.18315 -2.89399 D26 2.99513 0.00379 0.01604 0.03373 0.05223 3.04735 D27 -0.24922 0.00260 0.00414 0.02897 0.03557 -0.21365 D28 -0.68011 0.00425 -0.00688 0.02027 0.01747 -0.66264 D29 2.92353 0.00963 0.01137 0.07847 0.09682 3.02034 D30 1.18403 0.00259 0.00059 -0.00606 0.00155 1.18557 D31 2.94373 -0.00740 -0.03297 -0.10109 -0.13015 2.81358 D32 0.26418 -0.00202 -0.01472 -0.04288 -0.05081 0.21338 D33 -1.47532 -0.00906 -0.02549 -0.12742 -0.14608 -1.62139 D34 -2.67967 -0.01074 -0.04247 -0.11689 -0.15859 -2.83827 D35 0.53177 -0.00936 -0.03475 -0.10480 -0.13877 0.39300 D36 -0.05080 0.00023 0.00002 -0.00005 -0.00080 -0.05160 D37 -3.12254 0.00160 0.00775 0.01204 0.01902 -3.10352 D38 0.65266 -0.00492 -0.01053 0.00997 0.00459 0.65724 D39 -2.15271 -0.00967 -0.02814 -0.05720 -0.08152 -2.23423 D40 -3.02443 -0.00598 -0.00673 -0.02981 -0.02851 -3.05294 D41 0.45339 -0.01073 -0.02433 -0.09698 -0.11462 0.33877 D42 -1.37241 0.00410 0.00584 0.06026 0.06902 -1.30339 D43 2.10541 -0.00065 -0.01176 -0.00690 -0.01708 2.08832 D44 1.31607 -0.00054 -0.01042 -0.07013 -0.07586 1.24021 D45 -0.99833 0.00502 0.03380 0.04009 0.07578 -0.92255 D46 -2.85012 -0.00320 -0.00380 -0.09348 -0.09291 -2.94303 D47 1.11867 0.00236 0.04042 0.01674 0.05873 1.17740 D48 -0.65727 -0.01043 -0.04499 -0.13457 -0.17262 -0.82990 D49 -2.97167 -0.00486 -0.00078 -0.02435 -0.02098 -2.99266 D50 -0.09214 -0.00440 -0.01640 -0.05711 -0.07356 -0.16570 D51 -2.78322 0.01772 0.03150 0.08967 0.13017 -2.65305 Item Value Threshold Converged? Maximum Force 0.033255 0.000450 NO RMS Force 0.009764 0.000300 NO Maximum Displacement 0.334637 0.001800 NO RMS Displacement 0.087382 0.001200 NO Predicted change in Energy=-5.363069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683333 0.913381 -0.175535 2 6 0 -0.452233 1.311279 -1.000362 3 6 0 0.725131 0.999635 -0.063774 4 6 0 0.768564 -0.385087 0.252317 5 6 0 -0.478255 -1.112873 -0.104838 6 6 0 -1.730693 -0.408297 0.107116 7 1 0 1.804556 2.836549 -0.324527 8 1 0 -2.400573 1.653500 0.149539 9 1 0 -0.475590 2.384728 -1.296268 10 6 0 1.806472 1.801963 -0.006288 11 6 0 1.956455 -0.989206 0.465953 12 1 0 -0.434324 -2.201307 0.015400 13 1 0 -2.527205 -0.868972 0.671160 14 1 0 2.098826 -2.059188 0.441894 15 1 0 2.853399 -0.462542 0.758435 16 1 0 2.741873 1.515875 0.460904 17 16 0 -0.589749 -1.133146 -2.111079 18 8 0 0.088099 -1.771845 -3.174388 19 8 0 -0.397944 0.566294 -2.193043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534363 0.000000 3 C 2.412598 1.536394 0.000000 4 C 2.807290 2.436639 1.421005 0.000000 5 C 2.358584 2.584406 2.431566 1.487209 0.000000 6 C 1.352393 2.412034 2.835939 2.503579 1.452568 7 H 3.985743 2.806475 2.146487 3.432925 4.566994 8 H 1.080686 2.288103 3.200479 3.769593 3.378289 9 H 2.208970 1.113732 2.208904 3.408506 3.694960 10 C 3.605130 2.516088 1.347714 2.434608 3.704856 11 C 4.156850 3.639243 2.398386 1.349698 2.503779 12 H 3.361215 3.656550 3.405383 2.191284 1.095936 13 H 2.146112 3.442817 3.822239 3.357330 2.204508 14 H 4.849960 4.466324 3.391037 2.146660 2.799246 15 H 4.831915 4.143309 2.709891 2.146786 3.502583 16 H 4.511153 3.518447 2.146867 2.747929 4.195189 17 S 3.021676 2.688460 3.235602 2.826702 2.009438 18 O 4.397901 3.811037 4.214598 3.758781 3.190163 19 O 2.417236 1.407281 2.445991 2.871524 2.680793 6 7 8 9 10 6 C 0.000000 7 H 4.818021 0.000000 8 H 2.168305 4.394025 0.000000 9 H 3.368347 2.519423 2.516071 0.000000 10 C 4.172486 1.082427 4.212546 2.685417 0.000000 11 C 3.749838 3.909518 5.105655 4.517045 2.834807 12 H 2.214469 5.523417 4.329396 4.770104 4.587789 13 H 1.079258 5.786747 2.578952 4.320470 5.135522 14 H 4.183628 4.964095 5.840729 5.421920 3.898054 15 H 4.630449 3.627242 5.696719 4.838483 2.609376 16 H 4.881747 1.799901 5.153701 3.767576 1.084016 17 S 2.597605 4.968194 4.019312 3.612808 4.334384 18 O 3.991935 5.683770 5.382840 4.595887 5.075605 19 O 2.831392 3.673748 3.268062 2.029023 3.341889 11 12 13 14 15 11 C 0.000000 12 H 2.718090 0.000000 13 H 4.489964 2.566182 0.000000 14 H 1.079681 2.572731 4.782190 0.000000 15 H 1.080475 3.792693 5.396638 1.794117 0.000000 16 H 2.625326 4.909597 5.787477 3.632485 2.003771 17 S 3.625599 2.384751 3.400643 3.821474 4.532007 18 O 4.165977 3.260692 4.737429 4.147660 4.982796 19 O 3.877246 3.540926 3.846738 4.479945 4.510095 16 17 18 19 16 H 0.000000 17 S 4.973140 0.000000 18 O 5.573776 1.413521 0.000000 19 O 4.219430 1.712192 2.581893 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303526 -1.991546 0.545709 2 6 0 -0.570550 -1.192253 -0.736515 3 6 0 -1.570663 -0.115519 -0.288268 4 6 0 -1.000325 0.723101 0.707064 5 6 0 0.249285 0.174412 1.298000 6 6 0 0.295639 -1.261324 1.513564 7 1 0 -2.972128 -0.324192 -1.900644 8 1 0 -0.606805 -3.025156 0.632633 9 1 0 -0.983818 -1.831177 -1.549771 10 6 0 -2.585975 0.273180 -1.084752 11 6 0 -1.356557 2.023113 0.775999 12 1 0 0.778027 0.848771 1.981189 13 1 0 0.565758 -1.659579 2.479600 14 1 0 -0.789450 2.773786 1.305706 15 1 0 -2.280894 2.413961 0.375667 16 1 0 -3.174533 1.167276 -0.913629 17 16 0 1.645274 0.211411 -0.146883 18 8 0 2.398499 1.195331 -0.827026 19 8 0 0.625937 -0.638487 -1.228653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736361 1.0033323 0.8938205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5270410920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998637 -0.043687 -0.026873 -0.009661 Ang= -5.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.190830340746E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002352865 -0.006337488 -0.010549646 2 6 -0.016797266 0.021357864 0.035735376 3 6 0.023950445 0.044071696 -0.036010091 4 6 0.013615685 -0.048249689 -0.001369383 5 6 0.020932321 -0.035549347 -0.042475834 6 6 -0.000922143 0.022446957 0.024559993 7 1 0.000178583 -0.002328428 -0.003444762 8 1 0.000371275 -0.000919125 -0.006182864 9 1 0.000337837 -0.003236697 -0.005795087 10 6 -0.014408440 0.008252601 0.010617007 11 6 -0.009966349 -0.009914042 0.011474349 12 1 -0.003042657 -0.000994648 0.016178047 13 1 -0.003686104 -0.004124464 -0.002832461 14 1 -0.001348161 0.000300925 0.002772898 15 1 0.000271185 0.000335505 -0.004312612 16 1 -0.001803950 0.000344101 0.001123846 17 16 -0.035689154 0.020841182 0.022427250 18 8 0.023921696 -0.007716300 -0.000232843 19 8 0.006438062 0.001419397 -0.011683185 ------------------------------------------------------------------- Cartesian Forces: Max 0.048249689 RMS 0.017421091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059703841 RMS 0.009051003 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.08D-02 DEPred=-5.36D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-01 DXNew= 1.4270D+00 2.7162D+00 Trust test= 9.48D-01 RLast= 9.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00671 0.01103 0.01153 0.01683 Eigenvalues --- 0.02003 0.02182 0.02658 0.02837 0.02857 Eigenvalues --- 0.02877 0.03018 0.04126 0.05434 0.06104 Eigenvalues --- 0.07056 0.07650 0.09363 0.10169 0.11132 Eigenvalues --- 0.12885 0.13798 0.14726 0.15379 0.15943 Eigenvalues --- 0.16000 0.16000 0.16002 0.16033 0.18589 Eigenvalues --- 0.19829 0.21108 0.21298 0.23183 0.25828 Eigenvalues --- 0.28707 0.28824 0.34767 0.34887 0.34962 Eigenvalues --- 0.35722 0.35968 0.36008 0.36063 0.36103 Eigenvalues --- 0.40989 0.46347 0.48093 0.56391 0.80083 Eigenvalues --- 1.19263 RFO step: Lambda=-5.30167992D-02 EMin= 4.62399486D-03 Quartic linear search produced a step of 0.21825. Iteration 1 RMS(Cart)= 0.11002652 RMS(Int)= 0.00812498 Iteration 2 RMS(Cart)= 0.00915552 RMS(Int)= 0.00304976 Iteration 3 RMS(Cart)= 0.00006286 RMS(Int)= 0.00304947 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00304947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89953 -0.00257 0.00074 -0.01611 -0.01586 2.88367 R2 2.55565 0.00209 -0.00406 0.02384 0.01685 2.57250 R3 2.04220 -0.00274 0.00594 0.00614 0.01208 2.05428 R4 2.90336 0.00061 -0.01736 -0.03417 -0.05194 2.85143 R5 2.10465 -0.00159 0.00769 0.01008 0.01776 2.12241 R6 2.65938 0.00809 0.02120 0.05045 0.06958 2.72895 R7 2.68531 0.05970 -0.06333 0.30852 0.24623 2.93154 R8 2.54681 -0.00878 0.00703 0.01428 0.02132 2.56813 R9 2.81042 -0.00116 0.01466 0.02459 0.03947 2.84988 R10 2.55056 -0.00399 0.00725 0.01322 0.02047 2.57103 R11 2.74496 0.01753 -0.01888 -0.00248 -0.02315 2.72181 R12 2.07102 0.00264 -0.01774 -0.02273 -0.04047 2.03055 R13 3.79729 -0.01790 -0.03856 -0.10563 -0.14120 3.65608 R14 2.03950 0.00300 -0.00602 -0.00115 -0.00717 2.03233 R15 2.04549 -0.00121 -0.00061 -0.00187 -0.00248 2.04301 R16 2.04849 -0.00116 -0.00061 -0.00198 -0.00259 2.04591 R17 2.04030 -0.00054 0.00057 0.00048 0.00105 2.04135 R18 2.04180 -0.00078 0.00041 -0.00029 0.00012 2.04193 R19 2.67117 0.01513 0.00381 0.01751 0.02132 2.69249 R20 3.23557 0.00465 -0.00343 0.00890 0.00734 3.24292 A1 1.97565 0.00587 -0.00418 0.03000 0.02125 1.99690 A2 2.11369 -0.00540 -0.00532 -0.04035 -0.04441 2.06927 A3 2.19345 -0.00048 0.01022 0.00979 0.02103 2.21448 A4 1.80755 0.00728 0.03401 0.07474 0.10703 1.91459 A5 1.95621 0.00166 0.00274 0.01989 0.01618 1.97240 A6 1.92758 -0.00137 -0.00781 -0.02209 -0.02655 1.90104 A7 1.95362 0.00074 0.00617 0.02164 0.02070 1.97432 A8 1.96027 -0.00753 -0.02675 -0.07291 -0.10024 1.86003 A9 1.86071 -0.00081 -0.00591 -0.02112 -0.02555 1.83516 A10 1.93551 -0.00330 0.00410 -0.02457 -0.02648 1.90904 A11 2.11777 -0.00540 0.01353 0.02032 0.02843 2.14620 A12 2.14851 0.01172 0.00498 0.05252 0.05046 2.19898 A13 1.97994 -0.00552 0.01515 -0.01352 0.00050 1.98044 A14 2.09241 0.02002 0.01117 0.07958 0.09073 2.18313 A15 2.16136 -0.01322 -0.01580 -0.04598 -0.06636 2.09500 A16 2.03806 -0.00044 -0.00145 -0.01290 -0.01540 2.02266 A17 2.01093 -0.00215 0.01580 0.01314 0.02875 2.03968 A18 1.86630 -0.00380 -0.01420 -0.04657 -0.06079 1.80552 A19 2.09473 0.00017 -0.02046 -0.03757 -0.06038 2.03435 A20 1.67372 -0.00400 0.00504 0.00495 0.00919 1.68291 A21 1.67272 0.01235 0.01793 0.10646 0.12647 1.79919 A22 1.99692 0.00586 0.00873 0.05204 0.05466 2.05159 A23 2.15583 -0.00089 0.00643 0.00333 0.01037 2.16619 A24 2.10082 -0.00309 -0.01027 -0.03387 -0.04487 2.05595 A25 2.15922 -0.00067 0.00112 0.00040 0.00150 2.16072 A26 2.15750 -0.00027 -0.00044 -0.00094 -0.00140 2.15610 A27 1.96112 0.00109 -0.00098 0.00171 0.00071 1.96183 A28 2.16049 -0.00080 -0.00102 -0.00371 -0.00474 2.15575 A29 2.15951 0.00023 0.00106 0.00273 0.00377 2.16328 A30 1.96019 0.00063 -0.00030 0.00147 0.00116 1.96135 A31 2.38765 -0.02898 -0.03767 -0.17397 -0.21223 2.17542 A32 1.60237 0.01404 0.00695 0.07273 0.07859 1.68096 A33 1.93773 0.00222 -0.00310 -0.00648 -0.02060 1.91713 A34 2.07207 -0.00659 -0.01401 -0.02641 -0.04318 2.02889 D1 -1.11763 0.00545 0.04427 0.08282 0.12673 -0.99090 D2 3.05658 -0.00079 0.01799 0.00038 0.01494 3.07152 D3 0.98461 0.00008 0.02904 0.02882 0.05420 1.03881 D4 1.99551 0.00491 0.01855 0.06259 0.08410 2.07961 D5 -0.11346 -0.00133 -0.00773 -0.01984 -0.02769 -0.14115 D6 -2.18543 -0.00047 0.00332 0.00859 0.01156 -2.17387 D7 0.26715 -0.00729 -0.03975 -0.10090 -0.14145 0.12570 D8 -3.13349 0.00037 -0.02394 -0.01324 -0.03335 3.11635 D9 -2.84446 -0.00663 -0.01359 -0.07865 -0.09337 -2.93783 D10 0.03809 0.00103 0.00222 0.00902 0.01473 0.05282 D11 1.07578 -0.00664 -0.02356 -0.08485 -0.11011 0.96567 D12 -2.47634 0.00354 0.01870 0.04213 0.05772 -2.41862 D13 -3.09668 0.00021 -0.00026 -0.00381 -0.00116 -3.09784 D14 -0.36562 0.01039 0.04201 0.12317 0.16668 -0.19894 D15 -1.00413 -0.00560 -0.02394 -0.06684 -0.08564 -1.08977 D16 1.72693 0.00458 0.01832 0.06014 0.08220 1.80913 D17 -0.85241 0.00617 0.00570 0.05290 0.05634 -0.79607 D18 1.15576 0.00978 0.02704 0.08758 0.11252 1.26828 D19 -2.98166 0.00546 0.01112 0.05483 0.06691 -2.91475 D20 -0.24518 0.00310 0.01226 0.04589 0.05875 -0.18643 D21 2.57635 0.00421 0.03463 0.09857 0.14087 2.71722 D22 -2.96771 -0.00244 -0.03436 -0.07433 -0.10847 -3.07618 D23 -0.14618 -0.00134 -0.01199 -0.02165 -0.02634 -0.17253 D24 0.36702 -0.00686 -0.03634 -0.10480 -0.14424 0.22278 D25 -2.89399 -0.00509 -0.03997 -0.09173 -0.13481 -3.02880 D26 3.04735 0.00034 0.01140 0.01852 0.03302 3.08038 D27 -0.21365 0.00211 0.00776 0.03159 0.04245 -0.17120 D28 -0.66264 0.00430 0.00381 0.00306 0.00679 -0.65585 D29 3.02034 0.00850 0.02113 0.08067 0.10387 3.12421 D30 1.18557 -0.00308 0.00034 -0.02536 -0.02421 1.16136 D31 2.81358 -0.00395 -0.02841 -0.07882 -0.10315 2.71042 D32 0.21338 0.00026 -0.01109 -0.00121 -0.00608 0.20730 D33 -1.62139 -0.01132 -0.03188 -0.10724 -0.13416 -1.75555 D34 -2.83827 -0.00436 -0.03461 -0.07372 -0.10829 -2.94656 D35 0.39300 -0.00541 -0.03029 -0.08111 -0.11136 0.28164 D36 -0.05160 -0.00072 -0.00017 -0.00556 -0.00577 -0.05738 D37 -3.10352 -0.00178 0.00415 -0.01295 -0.00884 -3.11236 D38 0.65724 0.00437 0.00100 0.04920 0.05142 0.70867 D39 -2.23423 -0.00333 -0.01779 -0.04095 -0.05749 -2.29172 D40 -3.05294 -0.00081 -0.00622 -0.01544 -0.01647 -3.06941 D41 0.33877 -0.00851 -0.02502 -0.10559 -0.12538 0.21339 D42 -1.30339 0.01129 0.01506 0.10464 0.12102 -1.18237 D43 2.08832 0.00359 -0.00373 0.01450 0.01210 2.10043 D44 1.24021 -0.00271 -0.01656 -0.05244 -0.06655 1.17366 D45 -0.92255 -0.00284 0.01654 -0.00547 0.01157 -0.91098 D46 -2.94303 -0.00598 -0.02028 -0.07829 -0.09651 -3.03954 D47 1.17740 -0.00610 0.01282 -0.03131 -0.01840 1.15900 D48 -0.82990 -0.00428 -0.03768 -0.09637 -0.12891 -0.95880 D49 -2.99266 -0.00440 -0.00458 -0.04939 -0.05080 -3.04345 D50 -0.16570 -0.00637 -0.01606 -0.03980 -0.05485 -0.22055 D51 -2.65305 0.01788 0.02841 0.12461 0.15683 -2.49622 Item Value Threshold Converged? Maximum Force 0.059704 0.000450 NO RMS Force 0.009051 0.000300 NO Maximum Displacement 0.468973 0.001800 NO RMS Displacement 0.115408 0.001200 NO Predicted change in Energy=-4.164893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704221 0.900111 -0.188465 2 6 0 -0.475196 1.375650 -0.957848 3 6 0 0.771286 1.070041 -0.164313 4 6 0 0.809528 -0.444033 0.171339 5 6 0 -0.481853 -1.160046 -0.135271 6 6 0 -1.689253 -0.422361 0.134032 7 1 0 1.760353 2.977020 -0.352775 8 1 0 -2.451507 1.634120 0.102283 9 1 0 -0.544127 2.451175 -1.273942 10 6 0 1.811229 1.938326 -0.057246 11 6 0 1.936599 -1.157339 0.439561 12 1 0 -0.510065 -2.216058 0.061297 13 1 0 -2.464104 -0.915584 0.693461 14 1 0 1.960052 -2.235697 0.498722 15 1 0 2.887502 -0.710712 0.692299 16 1 0 2.749386 1.691555 0.423472 17 16 0 -0.599073 -1.070281 -2.064345 18 8 0 0.281104 -1.741623 -2.961370 19 8 0 -0.374164 0.626475 -2.188275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525972 0.000000 3 C 2.481450 1.508911 0.000000 4 C 2.873171 2.497363 1.551304 0.000000 5 C 2.396092 2.665788 2.558219 1.508094 0.000000 6 C 1.361309 2.428781 2.893186 2.499153 1.440318 7 H 4.042749 2.815703 2.156465 3.589201 4.710638 8 H 1.087078 2.257540 3.282628 3.867536 3.426854 9 H 2.220333 1.123131 2.206608 3.507627 3.787000 10 C 3.667901 2.520997 1.358994 2.594473 3.855414 11 C 4.228840 3.766369 2.585312 1.360528 2.485829 12 H 3.346475 3.733662 3.534290 2.212127 1.074521 13 H 2.156841 3.454320 3.891816 3.348378 2.162377 14 H 4.871592 4.592805 3.575008 2.154286 2.742603 15 H 4.945141 4.287614 2.895382 2.158818 3.498475 16 H 4.564589 3.522183 2.155146 2.896094 4.345657 17 S 2.936448 2.687426 3.173166 2.715627 1.934716 18 O 4.313847 3.781994 3.996155 3.431740 2.984489 19 O 2.417265 1.444099 2.367536 2.848665 2.723615 6 7 8 9 10 6 C 0.000000 7 H 4.867500 0.000000 8 H 2.193435 4.444122 0.000000 9 H 3.398664 2.536867 2.489914 0.000000 10 C 4.226441 1.081115 4.276553 2.700197 0.000000 11 C 3.712188 4.213286 5.211667 4.702283 3.137782 12 H 2.147817 5.682808 4.312162 4.854595 4.760395 13 H 1.075464 5.838922 2.617373 4.346499 5.194885 14 H 4.091284 5.285579 5.881709 5.601788 4.213516 15 H 4.619685 3.995248 5.861004 5.063567 2.955941 16 H 4.924829 1.798100 5.211118 3.782257 1.082647 17 S 2.537942 4.987686 3.929322 3.609489 4.346231 18 O 3.899265 5.590933 5.314957 4.594342 4.931252 19 O 2.867512 3.667463 3.252285 2.048030 3.322376 11 12 13 14 15 11 C 0.000000 12 H 2.692607 0.000000 13 H 4.414645 2.430870 0.000000 14 H 1.080235 2.508626 4.621014 0.000000 15 H 1.080541 3.769309 5.355526 1.795332 0.000000 16 H 2.962614 5.101435 5.835285 4.006498 2.421205 17 S 3.564654 2.416419 3.332831 3.804817 4.459214 18 O 3.827321 3.160310 4.645029 3.877527 4.604931 19 O 3.927739 3.627539 3.879458 4.567334 4.552388 16 17 18 19 16 H 0.000000 17 S 5.002915 0.000000 18 O 5.416298 1.424804 0.000000 19 O 4.208585 1.716078 2.575837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282150 -1.925728 0.778669 2 6 0 -0.712839 -1.289923 -0.539985 3 6 0 -1.574494 -0.082187 -0.264786 4 6 0 -0.807745 0.896588 0.662921 5 6 0 0.449518 0.306557 1.250715 6 6 0 0.378802 -1.083862 1.619838 7 1 0 -3.168901 -0.487594 -1.659006 8 1 0 -0.580236 -2.950948 0.983137 9 1 0 -1.191555 -2.021888 -1.244599 10 6 0 -2.693377 0.206479 -0.980073 11 6 0 -1.035107 2.235411 0.745978 12 1 0 1.032536 0.944194 1.889546 13 1 0 0.731836 -1.361962 2.596900 14 1 0 -0.380093 2.920642 1.263976 15 1 0 -1.924525 2.720835 0.370654 16 1 0 -3.261603 1.120026 -0.858926 17 16 0 1.595224 0.063679 -0.289251 18 8 0 2.150933 1.124847 -1.060727 19 8 0 0.459481 -0.810120 -1.233438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3975413 1.0448782 0.9191617 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8678197333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997570 0.049779 -0.044209 0.020528 Ang= 7.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622934890714E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007198738 -0.012599004 0.002224507 2 6 -0.011225340 0.006421395 0.004000658 3 6 0.035643000 -0.024455832 0.003914429 4 6 0.022695388 0.009795226 -0.008403194 5 6 0.035092352 -0.001613773 -0.036446439 6 6 -0.017278032 0.041089253 0.018993640 7 1 -0.000967177 -0.002434762 -0.002799612 8 1 0.000800214 -0.005781177 -0.004914142 9 1 -0.000131137 -0.007328616 -0.002048440 10 6 -0.028290599 -0.021993356 0.009479898 11 6 -0.025201814 0.021393701 0.003547128 12 1 0.003188403 -0.012578656 0.013003929 13 1 -0.007896063 -0.001694256 0.000295674 14 1 -0.001500462 0.001409430 0.000725161 15 1 -0.001299626 0.001079770 -0.004416999 16 1 -0.001798194 -0.001740547 -0.001360909 17 16 -0.027486909 0.013227704 0.001110296 18 8 0.019660740 -0.007567450 0.001441902 19 8 -0.001203481 0.005370951 0.001652513 ------------------------------------------------------------------- Cartesian Forces: Max 0.041089253 RMS 0.014709543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040784898 RMS 0.008972625 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.53D-02 DEPred=-4.16D-02 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 2.4000D+00 2.3144D+00 Trust test= 6.08D-01 RLast= 7.71D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00691 0.01081 0.01140 0.01760 Eigenvalues --- 0.01995 0.02147 0.02730 0.02838 0.02859 Eigenvalues --- 0.02901 0.03422 0.04696 0.04936 0.06342 Eigenvalues --- 0.07673 0.07885 0.09746 0.10722 0.11847 Eigenvalues --- 0.12378 0.14311 0.14927 0.15774 0.15974 Eigenvalues --- 0.16000 0.16001 0.16004 0.16047 0.19416 Eigenvalues --- 0.21012 0.21388 0.22359 0.24185 0.27922 Eigenvalues --- 0.28894 0.34431 0.34799 0.34815 0.34995 Eigenvalues --- 0.35956 0.35987 0.36059 0.36062 0.36888 Eigenvalues --- 0.40846 0.45559 0.46396 0.57088 0.84094 Eigenvalues --- 1.18546 RFO step: Lambda=-2.85511912D-02 EMin= 4.65231245D-03 Quartic linear search produced a step of -0.02006. Iteration 1 RMS(Cart)= 0.05861077 RMS(Int)= 0.00427306 Iteration 2 RMS(Cart)= 0.00425532 RMS(Int)= 0.00130850 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00130829 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00130829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88367 -0.00625 0.00032 -0.03289 -0.03352 2.85015 R2 2.57250 -0.02157 -0.00034 -0.01286 -0.01417 2.55834 R3 2.05428 -0.00577 -0.00024 -0.01168 -0.01193 2.04235 R4 2.85143 0.00648 0.00104 0.05076 0.05229 2.90372 R5 2.12241 -0.00643 -0.00036 -0.01051 -0.01087 2.11154 R6 2.72895 -0.00459 -0.00140 0.00732 0.00549 2.73445 R7 2.93154 -0.04078 -0.00494 -0.09909 -0.10325 2.82829 R8 2.56813 -0.04007 -0.00043 -0.04476 -0.04519 2.52294 R9 2.84988 -0.00834 -0.00079 -0.00437 -0.00510 2.84478 R10 2.57103 -0.03575 -0.00041 -0.04437 -0.04478 2.52625 R11 2.72181 0.03108 0.00046 0.08289 0.08345 2.80526 R12 2.03055 0.01466 0.00081 0.03833 0.03915 2.06970 R13 3.65608 -0.00309 0.00283 0.01097 0.01421 3.67029 R14 2.03233 0.00662 0.00014 0.01922 0.01937 2.05170 R15 2.04301 -0.00153 0.00005 -0.00250 -0.00245 2.04056 R16 2.04591 -0.00177 0.00005 -0.00313 -0.00308 2.04283 R17 2.04135 -0.00140 -0.00002 -0.00289 -0.00291 2.03844 R18 2.04193 -0.00173 0.00000 -0.00384 -0.00384 2.03808 R19 2.69249 0.01480 -0.00043 0.01707 0.01665 2.70914 R20 3.24292 -0.00246 -0.00015 0.00093 0.00104 3.24396 A1 1.99690 0.00321 -0.00043 0.02261 0.02146 2.01837 A2 2.06927 0.00001 0.00089 -0.02000 -0.01875 2.05052 A3 2.21448 -0.00324 -0.00042 -0.00220 -0.00229 2.21219 A4 1.91459 -0.00405 -0.00215 0.00648 0.00380 1.91839 A5 1.97240 -0.00150 -0.00032 0.00600 0.00520 1.97760 A6 1.90104 0.00820 0.00053 0.02091 0.02175 1.92278 A7 1.97432 0.00562 -0.00042 0.03876 0.03807 2.01239 A8 1.86003 -0.00426 0.00201 -0.03942 -0.03719 1.82285 A9 1.83516 -0.00384 0.00051 -0.03777 -0.03695 1.79821 A10 1.90904 0.00765 0.00053 0.02879 0.02875 1.93779 A11 2.14620 0.00219 -0.00057 0.00865 0.00629 2.15248 A12 2.19898 -0.00924 -0.00101 -0.01303 -0.01627 2.18271 A13 1.98044 0.00136 -0.00001 0.00821 0.00765 1.98809 A14 2.18313 -0.00738 -0.00182 0.00403 0.00094 2.18407 A15 2.09500 0.00663 0.00133 0.00585 0.00586 2.10086 A16 2.02266 -0.00492 0.00031 -0.02530 -0.02575 1.99692 A17 2.03968 -0.00236 -0.00058 -0.03329 -0.03495 2.00473 A18 1.80552 0.00273 0.00122 -0.01217 -0.01114 1.79438 A19 2.03435 0.00251 0.00121 -0.00789 -0.01091 2.02344 A20 1.68291 0.00118 -0.00018 0.01762 0.01812 1.70103 A21 1.79919 0.00369 -0.00254 0.10010 0.09738 1.89657 A22 2.05159 -0.00595 -0.00110 -0.01662 -0.01844 2.03314 A23 2.16619 0.00018 -0.00021 0.01133 0.01000 2.17620 A24 2.05595 0.00612 0.00090 0.01630 0.01613 2.07208 A25 2.16072 -0.00133 -0.00003 -0.00279 -0.00322 2.15751 A26 2.15610 -0.00121 0.00003 -0.00356 -0.00392 2.15218 A27 1.96183 0.00278 -0.00001 0.01102 0.01061 1.97244 A28 2.15575 -0.00043 0.00010 -0.00168 -0.00180 2.15395 A29 2.16328 -0.00162 -0.00008 -0.00490 -0.00519 2.15809 A30 1.96135 0.00219 -0.00002 0.00929 0.00905 1.97040 A31 2.17542 -0.01972 0.00426 -0.18275 -0.18018 1.99524 A32 1.68096 -0.00165 -0.00158 0.01856 0.01539 1.69635 A33 1.91713 0.00411 0.00041 -0.02384 -0.03273 1.88440 A34 2.02889 -0.00377 0.00087 -0.02646 -0.02414 2.00475 D1 -0.99090 0.00496 -0.00254 0.08867 0.08647 -0.90443 D2 3.07152 0.00189 -0.00030 0.02714 0.02747 3.09900 D3 1.03881 0.00224 -0.00109 0.05686 0.05621 1.09502 D4 2.07961 0.00440 -0.00169 0.09442 0.09267 2.17228 D5 -0.14115 0.00133 0.00056 0.03290 0.03367 -0.10748 D6 -2.17387 0.00168 -0.00023 0.06262 0.06241 -2.11146 D7 0.12570 -0.00269 0.00284 -0.08812 -0.08535 0.04035 D8 3.11635 0.00061 0.00067 0.00040 0.00062 3.11697 D9 -2.93783 -0.00226 0.00187 -0.09372 -0.09157 -3.02940 D10 0.05282 0.00104 -0.00030 -0.00520 -0.00560 0.04723 D11 0.96567 0.00339 0.00221 -0.02557 -0.02371 0.94196 D12 -2.41862 0.00456 -0.00116 0.07294 0.07276 -2.34586 D13 -3.09784 0.00246 0.00002 0.01763 0.01771 -3.08013 D14 -0.19894 0.00364 -0.00334 0.11614 0.11417 -0.08477 D15 -1.08977 -0.00182 0.00172 -0.03162 -0.03058 -1.12035 D16 1.80913 -0.00064 -0.00165 0.06690 0.06588 1.87501 D17 -0.79607 0.00018 -0.00113 0.00784 0.00693 -0.78914 D18 1.26828 -0.00265 -0.00226 0.00475 0.00188 1.27016 D19 -2.91475 -0.00019 -0.00134 0.01116 0.01071 -2.90404 D20 -0.18643 0.00063 -0.00118 0.01729 0.01658 -0.16985 D21 2.71722 0.00459 -0.00283 0.10418 0.10144 2.81865 D22 -3.07618 -0.00268 0.00218 -0.08898 -0.08598 3.12103 D23 -0.17253 0.00128 0.00053 -0.00209 -0.00112 -0.17365 D24 0.22278 -0.00440 0.00289 -0.11353 -0.11003 0.11275 D25 -3.02880 -0.00124 0.00270 -0.05642 -0.05309 -3.08189 D26 3.08038 -0.00027 -0.00066 0.00833 0.00704 3.08742 D27 -0.17120 0.00289 -0.00085 0.06544 0.06398 -0.10722 D28 -0.65585 -0.00177 -0.00014 -0.02283 -0.02273 -0.67857 D29 3.12421 0.00447 -0.00208 0.07981 0.07697 -3.08201 D30 1.16136 -0.00067 0.00049 -0.01835 -0.01699 1.14436 D31 2.71042 -0.00344 0.00207 -0.10458 -0.10236 2.60806 D32 0.20730 0.00280 0.00012 -0.00194 -0.00267 0.20463 D33 -1.75555 -0.00235 0.00269 -0.10009 -0.09663 -1.85218 D34 -2.94656 -0.00268 0.00217 -0.07260 -0.07029 -3.01685 D35 0.28164 -0.00499 0.00223 -0.11470 -0.11234 0.16930 D36 -0.05738 0.00070 0.00012 0.01984 0.01983 -0.03755 D37 -3.11236 -0.00162 0.00018 -0.02226 -0.02222 -3.13458 D38 0.70867 0.00462 -0.00103 0.07022 0.06856 0.77723 D39 -2.29172 0.00198 0.00115 -0.01237 -0.01173 -2.30345 D40 -3.06941 -0.00340 0.00033 -0.04153 -0.04126 -3.11067 D41 0.21339 -0.00604 0.00252 -0.12413 -0.12155 0.09184 D42 -1.18237 0.00222 -0.00243 0.08158 0.07882 -1.10354 D43 2.10043 -0.00042 -0.00024 -0.00102 -0.00146 2.09897 D44 1.17366 -0.00213 0.00133 -0.09372 -0.08943 1.08424 D45 -0.91098 0.00405 -0.00023 0.01636 0.01481 -0.89617 D46 -3.03954 -0.00624 0.00194 -0.11781 -0.11367 3.12998 D47 1.15900 -0.00007 0.00037 -0.00773 -0.00942 1.14958 D48 -0.95880 -0.00224 0.00259 -0.09444 -0.08863 -1.04744 D49 -3.04345 0.00393 0.00102 0.01564 0.01561 -3.02784 D50 -0.22055 -0.00555 0.00110 -0.02776 -0.02582 -0.24637 D51 -2.49622 0.01631 -0.00315 0.18361 0.18148 -2.31475 Item Value Threshold Converged? Maximum Force 0.040785 0.000450 NO RMS Force 0.008973 0.000300 NO Maximum Displacement 0.250333 0.001800 NO RMS Displacement 0.060119 0.001200 NO Predicted change in Energy=-1.901352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706354 0.905486 -0.190595 2 6 0 -0.504897 1.381489 -0.968217 3 6 0 0.784006 1.015972 -0.215747 4 6 0 0.826309 -0.446863 0.097830 5 6 0 -0.467516 -1.166793 -0.174072 6 6 0 -1.685191 -0.395914 0.181856 7 1 0 1.756590 2.910294 -0.317390 8 1 0 -2.457986 1.638971 0.064563 9 1 0 -0.582377 2.447922 -1.292641 10 6 0 1.796408 1.867982 -0.038095 11 6 0 1.927809 -1.133752 0.417206 12 1 0 -0.472567 -2.225925 0.104777 13 1 0 -2.460892 -0.884910 0.763185 14 1 0 1.947252 -2.206414 0.529456 15 1 0 2.879547 -0.672451 0.628335 16 1 0 2.724454 1.594907 0.444360 17 16 0 -0.638375 -1.031312 -2.104029 18 8 0 0.413574 -1.673428 -2.836377 19 8 0 -0.406318 0.665479 -2.221788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508235 0.000000 3 C 2.492936 1.536582 0.000000 4 C 2.885554 2.500288 1.496665 0.000000 5 C 2.414401 2.669420 2.516447 1.505395 0.000000 6 C 1.353813 2.423824 2.872010 2.513422 1.484477 7 H 4.003412 2.806269 2.131831 3.508323 4.646485 8 H 1.080767 2.224295 3.313187 3.890811 3.448366 9 H 2.203847 1.117378 2.253261 3.506792 3.785572 10 C 3.635794 2.529390 1.335081 2.513578 3.788628 11 C 4.211301 3.763495 2.515995 1.336832 2.467444 12 H 3.378640 3.763748 3.491648 2.202769 1.095237 13 H 2.164380 3.458356 3.886003 3.382347 2.220688 14 H 4.852961 4.596641 3.506029 2.130453 2.721556 15 H 4.918436 4.268736 2.820379 2.132629 3.477220 16 H 4.528855 3.531237 2.129847 2.809245 4.265925 17 S 2.924550 2.670111 3.127323 2.708333 1.942236 18 O 4.259702 3.696773 3.773301 3.206928 2.849713 19 O 2.423519 1.447007 2.358796 2.852596 2.748473 6 7 8 9 10 6 C 0.000000 7 H 4.798553 0.000000 8 H 2.179846 4.418687 0.000000 9 H 3.387882 2.575979 2.452410 0.000000 10 C 4.158743 1.079817 4.261790 2.751152 0.000000 11 C 3.695073 4.113789 5.200726 4.696063 3.038910 12 H 2.196666 5.614990 4.345220 4.879517 4.682813 13 H 1.085712 5.775670 2.618789 4.343156 5.132745 14 H 4.073497 5.189817 5.865938 5.601955 4.116500 15 H 4.594850 3.871885 5.843780 5.041011 2.840972 16 H 4.845333 1.802018 5.196525 3.831441 1.081019 17 S 2.593227 4.946129 3.891553 3.573032 4.313022 18 O 3.891863 5.399953 5.256739 4.512269 4.720614 19 O 2.922256 3.652957 3.222488 2.017775 3.326640 11 12 13 14 15 11 C 0.000000 12 H 2.655608 0.000000 13 H 4.409344 2.487018 0.000000 14 H 1.078694 2.456879 4.607899 0.000000 15 H 1.078508 3.731495 5.346364 1.797774 0.000000 16 H 2.842703 4.993497 5.756644 3.880892 2.280090 17 S 3.598947 2.516628 3.400576 3.873187 4.468822 18 O 3.629044 3.121039 4.673453 3.736987 4.368890 19 O 3.955967 3.711807 3.941452 4.621299 4.550842 16 17 18 19 16 H 0.000000 17 S 4.969902 0.000000 18 O 5.175462 1.433613 0.000000 19 O 4.215912 1.716630 2.553513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179580 -1.948283 0.756066 2 6 0 -0.615709 -1.339036 -0.552897 3 6 0 -1.504884 -0.113856 -0.289486 4 6 0 -0.820455 0.861712 0.615960 5 6 0 0.445541 0.333812 1.236274 6 6 0 0.381322 -1.092537 1.642573 7 1 0 -3.100016 -0.589572 -1.621385 8 1 0 -0.398302 -2.994413 0.916779 9 1 0 -1.033006 -2.086388 -1.271132 10 6 0 -2.650998 0.113219 -0.935474 11 6 0 -1.155794 2.148308 0.755015 12 1 0 0.928056 1.013093 1.947119 13 1 0 0.726252 -1.368557 2.634343 14 1 0 -0.576979 2.854249 1.329646 15 1 0 -2.051981 2.580639 0.338941 16 1 0 -3.249361 1.001469 -0.788585 17 16 0 1.614643 0.106658 -0.297962 18 8 0 1.911923 1.321505 -0.998687 19 8 0 0.528626 -0.808640 -1.262127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3860829 1.0867310 0.9401844 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4165299839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.006354 0.001078 -0.027511 Ang= -3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245399476397E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003506062 -0.011451337 0.005986045 2 6 0.008834017 0.001891927 -0.001452453 3 6 -0.000047108 -0.007700419 -0.003365325 4 6 -0.003459266 0.001807940 -0.004953393 5 6 -0.000225706 0.006152142 -0.025174876 6 6 0.002761642 0.014606092 0.007063407 7 1 0.000116991 0.000051782 -0.001313768 8 1 -0.002397243 -0.003071899 -0.001652175 9 1 0.002752333 -0.003723384 0.001460462 10 6 -0.006898390 -0.000711975 0.004956927 11 6 -0.000880153 0.003419850 0.006252733 12 1 0.000366889 -0.000667181 0.003342898 13 1 -0.000210824 0.000306219 -0.002117271 14 1 0.000151548 -0.000755778 0.000717540 15 1 0.001410744 0.000359758 -0.002397761 16 1 0.000555653 -0.000416308 -0.000632156 17 16 -0.012876342 0.007371356 0.011368670 18 8 0.014032510 -0.008421699 -0.002091385 19 8 -0.007493356 0.000952913 0.004001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.025174876 RMS 0.006218642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015137162 RMS 0.003311663 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.83D-02 DEPred=-1.90D-02 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 3.8923D+00 1.6979D+00 Trust test= 9.63D-01 RLast= 5.66D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00708 0.01054 0.01121 0.01765 Eigenvalues --- 0.02050 0.02157 0.02731 0.02838 0.02843 Eigenvalues --- 0.02898 0.03889 0.04718 0.05586 0.06602 Eigenvalues --- 0.07213 0.08152 0.09455 0.10496 0.11817 Eigenvalues --- 0.12447 0.14505 0.15601 0.15829 0.15979 Eigenvalues --- 0.16000 0.16001 0.16009 0.16090 0.19320 Eigenvalues --- 0.21150 0.21556 0.22825 0.24785 0.27808 Eigenvalues --- 0.28931 0.33416 0.34469 0.34848 0.35074 Eigenvalues --- 0.35295 0.35966 0.36019 0.36066 0.36136 Eigenvalues --- 0.41153 0.44799 0.48988 0.57749 0.76374 Eigenvalues --- 1.17729 RFO step: Lambda=-7.34334607D-03 EMin= 4.48714162D-03 Quartic linear search produced a step of 0.30325. Iteration 1 RMS(Cart)= 0.04395349 RMS(Int)= 0.00267145 Iteration 2 RMS(Cart)= 0.00280603 RMS(Int)= 0.00104632 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00104630 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85015 0.00064 -0.01016 0.01492 0.00403 2.85419 R2 2.55834 -0.01504 -0.00430 -0.02313 -0.02794 2.53040 R3 2.04235 -0.00081 -0.00362 0.00400 0.00038 2.04273 R4 2.90372 -0.00786 0.01586 -0.05961 -0.04346 2.86026 R5 2.11154 -0.00417 -0.00330 -0.00936 -0.01265 2.09888 R6 2.73445 -0.00347 0.00167 0.00916 0.01059 2.74503 R7 2.82829 -0.00935 -0.03131 -0.01544 -0.04602 2.78227 R8 2.52294 -0.00501 -0.01370 0.00941 -0.00429 2.51865 R9 2.84478 -0.00315 -0.00155 0.00388 0.00256 2.84735 R10 2.52625 0.00010 -0.01358 0.01473 0.00115 2.52739 R11 2.80526 -0.00102 0.02531 -0.02254 0.00305 2.80831 R12 2.06970 0.00149 0.01187 -0.00836 0.00351 2.07320 R13 3.67029 -0.01052 0.00431 -0.08863 -0.08429 3.58601 R14 2.05170 -0.00112 0.00587 -0.00669 -0.00082 2.05088 R15 2.04056 0.00039 -0.00074 0.00221 0.00147 2.04202 R16 2.04283 0.00030 -0.00093 0.00182 0.00089 2.04372 R17 2.03844 0.00083 -0.00088 0.00393 0.00304 2.04148 R18 2.03808 0.00093 -0.00117 0.00423 0.00307 2.04115 R19 2.70914 0.01514 0.00505 0.01733 0.02238 2.73151 R20 3.24396 -0.00098 0.00032 -0.00164 -0.00145 3.24251 A1 2.01837 0.00082 0.00651 -0.01365 -0.00812 2.01024 A2 2.05052 0.00223 -0.00569 0.02613 0.01963 2.07015 A3 2.21219 -0.00301 -0.00069 -0.00794 -0.00943 2.20277 A4 1.91839 -0.00259 0.00115 -0.00846 -0.00742 1.91097 A5 1.97760 0.00153 0.00158 0.00661 0.00793 1.98552 A6 1.92278 0.00019 0.00659 -0.01042 -0.00371 1.91907 A7 2.01239 -0.00051 0.01154 -0.02071 -0.00925 2.00313 A8 1.82285 0.00152 -0.01128 0.02457 0.01341 1.83626 A9 1.79821 0.00012 -0.01120 0.01141 0.00027 1.79848 A10 1.93779 0.00150 0.00872 -0.00127 0.00674 1.94453 A11 2.15248 -0.00217 0.00191 -0.00628 -0.00665 2.14583 A12 2.18271 0.00085 -0.00493 0.01581 0.00859 2.19129 A13 1.98809 -0.00113 0.00232 -0.00563 -0.00372 1.98437 A14 2.18407 -0.00337 0.00028 -0.00064 -0.00214 2.18193 A15 2.10086 0.00469 0.00178 0.01390 0.01390 2.11476 A16 1.99692 -0.00272 -0.00781 -0.02658 -0.03592 1.96100 A17 2.00473 -0.00053 -0.01060 -0.00231 -0.01487 1.98986 A18 1.79438 0.00271 -0.00338 0.01917 0.01631 1.81069 A19 2.02344 -0.00037 -0.00331 -0.01905 -0.02628 1.99717 A20 1.70103 0.00276 0.00550 0.05042 0.05694 1.75797 A21 1.89657 -0.00057 0.02953 -0.00410 0.02566 1.92223 A22 2.03314 0.00025 -0.00559 0.00070 -0.00494 2.02820 A23 2.17620 -0.00050 0.00303 0.00309 0.00482 2.18102 A24 2.07208 0.00037 0.00489 -0.00170 0.00189 2.07397 A25 2.15751 -0.00034 -0.00098 0.00011 -0.00152 2.15599 A26 2.15218 0.00009 -0.00119 0.00217 0.00033 2.15251 A27 1.97244 0.00032 0.00322 -0.00036 0.00220 1.97464 A28 2.15395 0.00048 -0.00055 0.00399 0.00286 2.15681 A29 2.15809 -0.00035 -0.00157 -0.00024 -0.00240 2.15569 A30 1.97040 -0.00008 0.00274 -0.00202 0.00014 1.97054 A31 1.99524 -0.00790 -0.05464 -0.07212 -0.12726 1.86799 A32 1.69635 -0.00146 0.00467 -0.01092 -0.00788 1.68846 A33 1.88440 0.00294 -0.00992 0.01855 0.00235 1.88675 A34 2.00475 -0.00070 -0.00732 0.01285 0.00587 2.01062 D1 -0.90443 -0.00054 0.02622 -0.02769 -0.00169 -0.90612 D2 3.09900 0.00114 0.00833 0.00272 0.01088 3.10987 D3 1.09502 -0.00006 0.01705 -0.00876 0.00816 1.10317 D4 2.17228 0.00007 0.02810 0.04192 0.07042 2.24270 D5 -0.10748 0.00174 0.01021 0.07233 0.08299 -0.02449 D6 -2.11146 0.00054 0.01893 0.06085 0.08027 -2.03119 D7 0.04035 -0.00174 -0.02588 -0.00880 -0.03475 0.00560 D8 3.11697 0.00034 0.00019 0.02941 0.02954 -3.13668 D9 -3.02940 -0.00265 -0.02777 -0.08731 -0.11446 3.13933 D10 0.04723 -0.00057 -0.00170 -0.04910 -0.05017 -0.00295 D11 0.94196 0.00091 -0.00719 0.01417 0.00694 0.94890 D12 -2.34586 0.00228 0.02206 0.07447 0.09659 -2.24927 D13 -3.08013 0.00026 0.00537 -0.00211 0.00345 -3.07668 D14 -0.08477 0.00164 0.03462 0.05819 0.09310 0.00833 D15 -1.12035 0.00111 -0.00927 0.01698 0.00759 -1.11276 D16 1.87501 0.00248 0.01998 0.07728 0.09724 1.97225 D17 -0.78914 0.00090 0.00210 -0.04130 -0.03933 -0.82847 D18 1.27016 -0.00120 0.00057 -0.04269 -0.04244 1.22772 D19 -2.90404 -0.00106 0.00325 -0.05041 -0.04695 -2.95099 D20 -0.16985 0.00021 0.00503 0.02140 0.02716 -0.14269 D21 2.81865 0.00206 0.03076 0.07964 0.11055 2.92920 D22 3.12103 -0.00089 -0.02607 -0.03789 -0.06376 3.05727 D23 -0.17365 0.00096 -0.00034 0.02035 0.01962 -0.15403 D24 0.11275 -0.00182 -0.03337 -0.05751 -0.09069 0.02206 D25 -3.08189 -0.00004 -0.01610 -0.00975 -0.02567 -3.10756 D26 3.08742 -0.00025 0.00213 0.00953 0.01149 3.09890 D27 -0.10722 0.00153 0.01940 0.05729 0.07650 -0.03072 D28 -0.67857 -0.00276 -0.00689 -0.05044 -0.05684 -0.73541 D29 -3.08201 0.00169 0.02334 0.01468 0.03787 -3.04414 D30 1.14436 0.00090 -0.00515 0.00846 0.00384 1.14820 D31 2.60806 -0.00376 -0.03104 -0.10432 -0.13517 2.47289 D32 0.20463 0.00068 -0.00081 -0.03920 -0.04046 0.16417 D33 -1.85218 -0.00011 -0.02930 -0.04542 -0.07449 -1.92667 D34 -3.01685 -0.00122 -0.02132 -0.04032 -0.06179 -3.07865 D35 0.16930 -0.00296 -0.03407 -0.09180 -0.12601 0.04329 D36 -0.03755 0.00022 0.00601 0.01973 0.02589 -0.01166 D37 -3.13458 -0.00153 -0.00674 -0.03174 -0.03833 3.11028 D38 0.77723 0.00353 0.02079 0.03656 0.05656 0.83379 D39 -2.30345 0.00161 -0.00356 0.00055 -0.00371 -2.30716 D40 -3.11067 -0.00105 -0.01251 -0.02207 -0.03363 3.13888 D41 0.09184 -0.00297 -0.03686 -0.05807 -0.09390 -0.00207 D42 -1.10354 -0.00021 0.02390 -0.00381 0.02028 -1.08326 D43 2.09897 -0.00212 -0.00044 -0.03982 -0.03999 2.05897 D44 1.08424 0.00041 -0.02712 -0.03575 -0.06122 1.02302 D45 -0.89617 0.00047 0.00449 -0.02697 -0.02356 -0.91973 D46 3.12998 -0.00086 -0.03447 -0.04255 -0.07513 3.05486 D47 1.14958 -0.00080 -0.00286 -0.03377 -0.03747 1.11210 D48 -1.04744 -0.00017 -0.02688 -0.04148 -0.06586 -1.11330 D49 -3.02784 -0.00011 0.00473 -0.03270 -0.02821 -3.05605 D50 -0.24637 0.00058 -0.00783 0.05673 0.04956 -0.19681 D51 -2.31475 0.00896 0.05503 0.13482 0.19077 -2.12398 Item Value Threshold Converged? Maximum Force 0.015137 0.000450 NO RMS Force 0.003312 0.000300 NO Maximum Displacement 0.217834 0.001800 NO RMS Displacement 0.044464 0.001200 NO Predicted change in Energy=-5.713681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676024 0.914404 -0.152829 2 6 0 -0.494491 1.375777 -0.972788 3 6 0 0.789381 0.988473 -0.270924 4 6 0 0.825643 -0.453034 0.026474 5 6 0 -0.475362 -1.161190 -0.249578 6 6 0 -1.653304 -0.376279 0.203011 7 1 0 1.726611 2.900551 -0.296735 8 1 0 -2.451078 1.629079 0.085961 9 1 0 -0.552830 2.440998 -1.281843 10 6 0 1.773475 1.854442 -0.030012 11 6 0 1.909566 -1.127247 0.425584 12 1 0 -0.485232 -2.213620 0.060110 13 1 0 -2.420785 -0.873990 0.787038 14 1 0 1.923892 -2.195834 0.583618 15 1 0 2.867642 -0.662605 0.606917 16 1 0 2.705647 1.577953 0.443514 17 16 0 -0.667875 -1.032646 -2.133039 18 8 0 0.492821 -1.662169 -2.721105 19 8 0 -0.464220 0.667678 -2.240760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.469342 1.513587 0.000000 4 C 2.856637 2.466948 1.472312 0.000000 5 C 2.399800 2.638106 2.494209 1.506752 0.000000 6 C 1.339029 2.407291 2.837934 2.486410 1.486092 7 H 3.942514 2.777639 2.129580 3.487512 4.620460 8 H 1.080968 2.239049 3.322396 3.882736 3.435353 9 H 2.206066 1.110682 2.221107 3.462268 3.747977 10 C 3.577401 2.502322 1.332810 2.495200 3.768224 11 C 4.166456 3.741666 2.493232 1.337438 2.478886 12 H 3.353782 3.735068 3.462314 2.195264 1.097092 13 H 2.153224 3.445148 3.859173 3.360797 2.223000 14 H 4.814076 4.585563 3.486713 2.133989 2.742466 15 H 4.869196 4.237265 2.795681 2.133212 3.486810 16 H 4.471573 3.505378 2.128376 2.798794 4.254656 17 S 2.954419 2.678945 3.110624 2.688874 1.897632 18 O 4.235405 3.641499 3.621772 3.020259 2.701259 19 O 2.426684 1.452609 2.356836 2.839030 2.703643 6 7 8 9 10 6 C 0.000000 7 H 4.734045 0.000000 8 H 2.161390 4.383627 0.000000 9 H 3.369404 2.525367 2.476580 0.000000 10 C 4.095513 1.080593 4.232149 2.706071 0.000000 11 C 3.647949 4.096141 5.169903 4.659514 3.019364 12 H 2.181887 5.583397 4.316428 4.844675 4.653923 13 H 1.085280 5.711621 2.599574 4.331128 5.069884 14 H 4.031373 5.175623 5.832494 5.578020 4.099256 15 H 4.547975 3.848976 5.814809 4.989929 2.817518 16 H 4.783024 1.804368 5.169359 3.786736 1.081489 17 S 2.618971 4.957380 3.897249 3.578264 4.326452 18 O 3.848352 5.312082 5.232445 4.472230 4.609621 19 O 2.911319 3.683028 3.207106 2.017929 3.362007 11 12 13 14 15 11 C 0.000000 12 H 2.654964 0.000000 13 H 4.352784 2.463614 0.000000 14 H 1.080305 2.465412 4.545862 0.000000 15 H 1.080131 3.734490 5.295714 1.800555 0.000000 16 H 2.819960 4.970386 5.693008 3.856454 2.252342 17 S 3.633002 2.497590 3.409503 3.930711 4.488226 18 O 3.492128 2.999307 4.627893 3.640598 4.208875 19 O 3.995749 3.687318 3.920771 4.677595 4.580417 16 17 18 19 16 H 0.000000 17 S 4.983423 0.000000 18 O 5.040814 1.445454 0.000000 19 O 4.252292 1.715861 2.564146 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217095 -1.923283 0.790766 2 6 0 -0.615312 -1.333025 -0.541239 3 6 0 -1.461879 -0.099080 -0.313975 4 6 0 -0.778257 0.868213 0.560501 5 6 0 0.490812 0.337273 1.175210 6 6 0 0.346218 -1.063763 1.649196 7 1 0 -3.097915 -0.629926 -1.569641 8 1 0 -0.397933 -2.974522 0.965936 9 1 0 -1.050586 -2.072627 -1.246320 10 6 0 -2.642975 0.088136 -0.902485 11 6 0 -1.164553 2.133855 0.754578 12 1 0 0.953038 1.016734 1.902046 13 1 0 0.695018 -1.317982 2.644959 14 1 0 -0.613810 2.840781 1.357899 15 1 0 -2.051175 2.561593 0.310028 16 1 0 -3.238850 0.980652 -0.768442 17 16 0 1.643009 0.089733 -0.312128 18 8 0 1.782917 1.375392 -0.957763 19 8 0 0.563622 -0.861690 -1.246953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4005837 1.1118309 0.9507171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0423607339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004188 -0.000949 -0.002485 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.296856700020E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001127434 0.003613103 -0.002426559 2 6 -0.000972958 0.004283748 -0.009207406 3 6 0.005095526 0.003048908 0.002072331 4 6 0.002484689 -0.011780003 0.003314420 5 6 -0.003340253 0.002380766 -0.009003572 6 6 -0.002640589 -0.002287816 0.006516437 7 1 -0.000053894 0.000204092 0.000239770 8 1 0.000114831 -0.000487802 0.000191135 9 1 0.000606117 -0.000472737 -0.000560987 10 6 0.000702371 0.001901199 0.000847406 11 6 0.000093418 0.000626677 0.001179638 12 1 0.001092593 -0.002417006 0.001510725 13 1 0.000255909 0.000040422 -0.000271693 14 1 -0.000134052 0.000193952 0.000555804 15 1 0.000235802 0.000112396 -0.000364130 16 1 0.000134735 0.000149672 0.000252578 17 16 0.000602338 0.005443415 0.006185562 18 8 0.006779975 -0.006143681 -0.005448653 19 8 -0.009929125 0.001590695 0.004417193 ------------------------------------------------------------------- Cartesian Forces: Max 0.011780003 RMS 0.003729112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010336717 RMS 0.002044801 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.15D-03 DEPred=-5.71D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 3.8923D+00 1.5322D+00 Trust test= 9.01D-01 RLast= 5.11D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00724 0.00923 0.01099 0.01724 Eigenvalues --- 0.01967 0.02134 0.02778 0.02837 0.02853 Eigenvalues --- 0.02913 0.04348 0.04859 0.05783 0.06828 Eigenvalues --- 0.07328 0.08171 0.10009 0.10570 0.11513 Eigenvalues --- 0.12312 0.14449 0.15777 0.15922 0.16000 Eigenvalues --- 0.16000 0.16004 0.16048 0.16610 0.19342 Eigenvalues --- 0.21368 0.21754 0.23209 0.24622 0.28109 Eigenvalues --- 0.28881 0.33624 0.34702 0.34857 0.35073 Eigenvalues --- 0.35965 0.35985 0.36059 0.36120 0.36270 Eigenvalues --- 0.42137 0.44527 0.49464 0.57805 0.78150 Eigenvalues --- 1.15579 RFO step: Lambda=-3.50820599D-03 EMin= 4.40883931D-03 Quartic linear search produced a step of 0.04449. Iteration 1 RMS(Cart)= 0.04332468 RMS(Int)= 0.00144285 Iteration 2 RMS(Cart)= 0.00173071 RMS(Int)= 0.00049064 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00049064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 0.00150 0.00018 0.00762 0.00759 2.86178 R2 2.53040 0.00421 -0.00124 -0.00231 -0.00389 2.52651 R3 2.04273 -0.00036 0.00002 -0.00302 -0.00300 2.03973 R4 2.86026 0.00794 -0.00193 0.05388 0.05206 2.91233 R5 2.09888 -0.00033 -0.00056 -0.00642 -0.00699 2.09190 R6 2.74503 -0.00358 0.00047 -0.01594 -0.01552 2.72951 R7 2.78227 0.00864 -0.00205 0.01682 0.01489 2.79716 R8 2.51865 0.00229 -0.00019 -0.00316 -0.00335 2.51530 R9 2.84735 0.00194 0.00011 -0.00538 -0.00530 2.84205 R10 2.52739 0.00010 0.00005 -0.00317 -0.00312 2.52427 R11 2.80831 0.00340 0.00014 0.00930 0.00935 2.81766 R12 2.07320 0.00274 0.00016 0.01193 0.01209 2.08529 R13 3.58601 -0.00115 -0.00375 -0.01356 -0.01714 3.56887 R14 2.05088 -0.00035 -0.00004 -0.00136 -0.00139 2.04949 R15 2.04202 0.00014 0.00007 0.00059 0.00066 2.04268 R16 2.04372 0.00019 0.00004 0.00066 0.00070 2.04441 R17 2.04148 -0.00011 0.00014 0.00020 0.00034 2.04182 R18 2.04115 0.00020 0.00014 0.00117 0.00131 2.04246 R19 2.73151 0.01034 0.00100 0.01152 0.01251 2.74403 R20 3.24251 0.00105 -0.00006 -0.00178 -0.00165 3.24086 A1 2.01024 0.00102 -0.00036 0.00194 0.00106 2.01130 A2 2.07015 -0.00012 0.00087 0.00950 0.01055 2.08070 A3 2.20277 -0.00090 -0.00042 -0.01149 -0.01174 2.19102 A4 1.91097 -0.00124 -0.00033 -0.02267 -0.02217 1.88880 A5 1.98552 0.00023 0.00035 0.00770 0.00781 1.99334 A6 1.91907 -0.00188 -0.00017 -0.02408 -0.02440 1.89467 A7 2.00313 0.00073 -0.00041 0.00131 0.00058 2.00372 A8 1.83626 0.00181 0.00060 0.03900 0.03868 1.87494 A9 1.79848 0.00044 0.00001 0.00167 0.00215 1.80063 A10 1.94453 -0.00074 0.00030 0.00655 0.00570 1.95022 A11 2.14583 -0.00052 -0.00030 -0.00684 -0.00821 2.13761 A12 2.19129 0.00126 0.00038 0.00448 0.00377 2.19507 A13 1.98437 -0.00118 -0.00017 -0.01429 -0.01497 1.96939 A14 2.18193 -0.00069 -0.00010 -0.00658 -0.00707 2.17486 A15 2.11476 0.00187 0.00062 0.02377 0.02402 2.13878 A16 1.96100 0.00051 -0.00160 -0.01376 -0.01591 1.94509 A17 1.98986 -0.00203 -0.00066 -0.02266 -0.02363 1.96623 A18 1.81069 0.00112 0.00073 0.01705 0.01775 1.82844 A19 1.99717 0.00013 -0.00117 -0.00191 -0.00389 1.99328 A20 1.75797 -0.00039 0.00253 0.03202 0.03426 1.79224 A21 1.92223 0.00106 0.00114 -0.00094 0.00077 1.92299 A22 2.02820 -0.00064 -0.00022 -0.00120 -0.00185 2.02634 A23 2.18102 0.00044 0.00021 -0.00281 -0.00254 2.17848 A24 2.07397 0.00021 0.00008 0.00402 0.00417 2.07814 A25 2.15599 -0.00002 -0.00007 -0.00118 -0.00128 2.15471 A26 2.15251 0.00018 0.00001 0.00110 0.00109 2.15359 A27 1.97464 -0.00016 0.00010 0.00013 0.00020 1.97484 A28 2.15681 0.00010 0.00013 0.00164 0.00174 2.15855 A29 2.15569 -0.00015 -0.00011 -0.00212 -0.00226 2.15344 A30 1.97054 0.00005 0.00001 0.00042 0.00040 1.97094 A31 1.86799 0.00280 -0.00566 0.01909 0.01370 1.88169 A32 1.68846 0.00112 -0.00035 0.00435 0.00197 1.69043 A33 1.88675 0.00220 0.00010 0.03109 0.03110 1.91786 A34 2.01062 0.00177 0.00026 0.01464 0.01238 2.02300 D1 -0.90612 -0.00054 -0.00008 -0.00548 -0.00585 -0.91197 D2 3.10987 -0.00066 0.00048 0.00605 0.00608 3.11595 D3 1.10317 -0.00012 0.00036 0.01506 0.01468 1.11785 D4 2.24270 -0.00014 0.00313 0.00193 0.00519 2.24789 D5 -0.02449 -0.00026 0.00369 0.01346 0.01712 -0.00737 D6 -2.03119 0.00028 0.00357 0.02248 0.02572 -2.00547 D7 0.00560 -0.00004 -0.00155 0.00072 -0.00084 0.00476 D8 -3.13668 0.00097 0.00131 0.02119 0.02273 -3.11395 D9 3.13933 -0.00048 -0.00509 -0.00724 -0.01257 3.12676 D10 -0.00295 0.00053 -0.00223 0.01323 0.01100 0.00805 D11 0.94890 0.00035 0.00031 -0.01323 -0.01292 0.93599 D12 -2.24927 0.00056 0.00430 0.06393 0.06778 -2.18149 D13 -3.07668 0.00018 0.00015 -0.02159 -0.02109 -3.09777 D14 0.00833 0.00039 0.00414 0.05557 0.05961 0.06794 D15 -1.11276 0.00218 0.00034 0.00494 0.00617 -1.10659 D16 1.97225 0.00239 0.00433 0.08210 0.08686 2.05912 D17 -0.82847 -0.00228 -0.00175 -0.08826 -0.09007 -0.91854 D18 1.22772 -0.00367 -0.00189 -0.10531 -0.10753 1.12019 D19 -2.95099 -0.00187 -0.00209 -0.08632 -0.08847 -3.03946 D20 -0.14269 0.00024 0.00121 0.04120 0.04278 -0.09991 D21 2.92920 0.00029 0.00492 0.08939 0.09379 3.02299 D22 3.05727 0.00010 -0.00284 -0.03795 -0.04065 3.01661 D23 -0.15403 0.00014 0.00087 0.01024 0.01036 -0.14367 D24 0.02206 0.00016 -0.00403 -0.03964 -0.04343 -0.02137 D25 -3.10756 -0.00025 -0.00114 -0.04427 -0.04518 3.13045 D26 3.09890 0.00032 0.00051 0.04866 0.04893 -3.13535 D27 -0.03072 -0.00009 0.00340 0.04402 0.04719 0.01647 D28 -0.73541 -0.00151 -0.00253 -0.05920 -0.06153 -0.79694 D29 -3.04414 -0.00025 0.00169 -0.02121 -0.01983 -3.06397 D30 1.14820 -0.00118 0.00017 -0.01904 -0.01941 1.12879 D31 2.47289 -0.00145 -0.00601 -0.10404 -0.10999 2.36290 D32 0.16417 -0.00019 -0.00180 -0.06605 -0.06830 0.09587 D33 -1.92667 -0.00112 -0.00331 -0.06389 -0.06788 -1.99455 D34 -3.07865 -0.00047 -0.00275 -0.04306 -0.04592 -3.12456 D35 0.04329 -0.00030 -0.00561 -0.04697 -0.05269 -0.00940 D36 -0.01166 -0.00054 0.00115 0.00699 0.00825 -0.00341 D37 3.11028 -0.00037 -0.00171 0.00308 0.00148 3.11176 D38 0.83379 0.00262 0.00252 0.04768 0.05031 0.88409 D39 -2.30716 0.00168 -0.00017 0.02854 0.02817 -2.27899 D40 3.13888 0.00029 -0.00150 -0.00080 -0.00199 3.13690 D41 -0.00207 -0.00066 -0.00418 -0.01995 -0.02412 -0.02619 D42 -1.08326 0.00136 0.00090 0.01693 0.01858 -1.06468 D43 2.05897 0.00042 -0.00178 -0.00221 -0.00355 2.05542 D44 1.02302 0.00046 -0.00272 -0.03524 -0.03804 0.98498 D45 -0.91973 -0.00302 -0.00105 -0.07498 -0.07592 -0.99566 D46 3.05486 0.00124 -0.00334 -0.03270 -0.03581 3.01905 D47 1.11210 -0.00224 -0.00167 -0.07244 -0.07369 1.03842 D48 -1.11330 0.00165 -0.00293 -0.01792 -0.02084 -1.13414 D49 -3.05605 -0.00183 -0.00126 -0.05767 -0.05871 -3.11477 D50 -0.19681 0.00270 0.00221 0.10494 0.10752 -0.08929 D51 -2.12398 -0.00132 0.00849 0.07489 0.08367 -2.04031 Item Value Threshold Converged? Maximum Force 0.010337 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.206516 0.001800 NO RMS Displacement 0.043250 0.001200 NO Predicted change in Energy=-2.040573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654614 0.920269 -0.133787 2 6 0 -0.504256 1.379366 -1.005149 3 6 0 0.813399 0.968385 -0.319594 4 6 0 0.837901 -0.476817 -0.000597 5 6 0 -0.468853 -1.161401 -0.293169 6 6 0 -1.625086 -0.369715 0.216306 7 1 0 1.716508 2.894432 -0.284682 8 1 0 -2.424144 1.626647 0.138087 9 1 0 -0.559094 2.443291 -1.305935 10 6 0 1.776181 1.843523 -0.038792 11 6 0 1.900866 -1.130766 0.475616 12 1 0 -0.473132 -2.220083 0.018061 13 1 0 -2.381064 -0.866432 0.814637 14 1 0 1.906490 -2.189930 0.689121 15 1 0 2.854058 -0.657931 0.665432 16 1 0 2.702261 1.573191 0.450811 17 16 0 -0.670934 -1.032234 -2.166442 18 8 0 0.500493 -1.630176 -2.781866 19 8 0 -0.573504 0.677121 -2.265440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514386 0.000000 3 C 2.475465 1.541138 0.000000 4 C 2.860458 2.501184 1.480192 0.000000 5 C 2.400996 2.638876 2.486134 1.503948 0.000000 6 C 1.336972 2.409875 2.832651 2.474838 1.491042 7 H 3.909546 2.783216 2.127553 3.495422 4.607132 8 H 1.079380 2.248134 3.335336 3.883907 3.432544 9 H 2.212169 1.106985 2.243201 3.490347 3.745349 10 C 3.554121 2.519857 1.331039 2.503159 3.759582 11 C 4.149645 3.778629 2.494269 1.335786 2.491493 12 H 3.358686 3.742187 3.454780 2.181315 1.103490 13 H 2.149311 3.446395 3.854560 3.343373 2.229527 14 H 4.799163 4.628403 3.491032 2.133624 2.768577 15 H 4.843303 4.268453 2.789170 2.131029 3.494873 16 H 4.444145 3.526917 2.127702 2.807515 4.252937 17 S 2.985227 2.681827 3.101060 2.697398 1.888564 18 O 4.261641 3.636425 3.593497 3.029776 2.711641 19 O 2.402471 1.444395 2.407208 2.907430 2.698327 6 7 8 9 10 6 C 0.000000 7 H 4.698073 0.000000 8 H 2.151760 4.350979 0.000000 9 H 3.371432 2.534728 2.496101 0.000000 10 C 4.065970 1.080940 4.209638 2.723762 0.000000 11 C 3.616459 4.100520 5.140327 4.690331 3.021020 12 H 2.188644 5.571754 4.314880 4.848444 4.644948 13 H 1.084542 5.669453 2.583606 4.332513 5.035364 14 H 4.001095 5.180263 5.798645 5.614809 4.100681 15 H 4.510822 3.849158 5.775535 5.015323 2.813365 16 H 4.749296 1.805087 5.136214 3.805215 1.081857 17 S 2.650816 4.965844 3.931189 3.582213 4.334195 18 O 3.885343 5.309115 5.261799 4.460295 4.606346 19 O 2.891497 3.752869 3.178586 2.010028 3.440854 11 12 13 14 15 11 C 0.000000 12 H 2.651760 0.000000 13 H 4.303456 2.471257 0.000000 14 H 1.080483 2.472616 4.488932 0.000000 15 H 1.080823 3.732238 5.241396 1.801518 0.000000 16 H 2.820325 4.965816 5.650162 3.853716 2.246555 17 S 3.688406 2.494428 3.440766 4.017166 4.537090 18 O 3.580733 3.022504 4.671350 3.786543 4.285837 19 O 4.111490 3.690291 3.890592 4.806223 4.703249 16 17 18 19 16 H 0.000000 17 S 5.001670 0.000000 18 O 5.055645 1.452076 0.000000 19 O 4.348747 1.714988 2.596880 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227689 -1.889986 0.853135 2 6 0 -0.544714 -1.371953 -0.534129 3 6 0 -1.428715 -0.117831 -0.389818 4 6 0 -0.811287 0.888346 0.503131 5 6 0 0.449650 0.393419 1.156542 6 6 0 0.278291 -0.985376 1.697623 7 1 0 -3.030312 -0.767206 -1.630657 8 1 0 -0.402638 -2.930741 1.079594 9 1 0 -0.938508 -2.140528 -1.226686 10 6 0 -2.611982 -0.004700 -0.988771 11 6 0 -1.290684 2.118504 0.706144 12 1 0 0.864763 1.115272 1.880626 13 1 0 0.582588 -1.192695 2.717747 14 1 0 -0.818969 2.846605 1.350192 15 1 0 -2.180354 2.497257 0.223225 16 1 0 -3.248821 0.864229 -0.889704 17 16 0 1.659926 0.131949 -0.269481 18 8 0 1.778615 1.388527 -0.987428 19 8 0 0.688413 -0.961765 -1.164544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3901219 1.1005606 0.9425823 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.2461446450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 0.017727 0.017621 -0.013483 Ang= 3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.315438892724E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370396 0.006089093 -0.002593433 2 6 0.007279570 -0.002349010 0.000637498 3 6 -0.008908589 0.002691001 -0.002726448 4 6 0.001614259 -0.000756067 0.000662175 5 6 -0.002202069 -0.002049803 -0.003552296 6 6 -0.001467702 -0.006401792 0.001997020 7 1 0.000262940 0.000071645 -0.000085022 8 1 0.000241546 0.001103875 0.000037260 9 1 0.001346116 0.000348915 -0.000051546 10 6 0.000712172 0.001898771 -0.000435378 11 6 0.000568563 -0.000868100 -0.000074954 12 1 -0.000468012 -0.000644054 -0.000022996 13 1 0.000923785 -0.000481932 0.000360917 14 1 -0.000102678 0.000299156 0.000139076 15 1 -0.000036530 -0.000032045 0.000063020 16 1 0.000111021 0.000122440 -0.000064405 17 16 0.001212736 0.003328778 0.003017558 18 8 0.002088326 -0.001479009 -0.000848746 19 8 -0.003545851 -0.000891863 0.003540700 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908589 RMS 0.002423657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007427870 RMS 0.001329358 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.86D-03 DEPred=-2.04D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 3.8923D+00 1.1616D+00 Trust test= 9.11D-01 RLast= 3.87D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00710 0.00915 0.01124 0.01612 Eigenvalues --- 0.02065 0.02126 0.02774 0.02840 0.02853 Eigenvalues --- 0.02915 0.04474 0.04952 0.05276 0.06719 Eigenvalues --- 0.07296 0.08043 0.10114 0.10485 0.11712 Eigenvalues --- 0.12131 0.14466 0.15851 0.15987 0.16000 Eigenvalues --- 0.16002 0.16005 0.16055 0.19115 0.19743 Eigenvalues --- 0.21363 0.22712 0.23932 0.26071 0.28197 Eigenvalues --- 0.29178 0.33585 0.34515 0.34860 0.35091 Eigenvalues --- 0.35523 0.35966 0.36014 0.36072 0.36122 Eigenvalues --- 0.40832 0.44968 0.49262 0.57795 0.77189 Eigenvalues --- 1.13556 RFO step: Lambda=-1.28175098D-03 EMin= 4.21430187D-03 Quartic linear search produced a step of 0.07154. Iteration 1 RMS(Cart)= 0.03867975 RMS(Int)= 0.00076158 Iteration 2 RMS(Cart)= 0.00086116 RMS(Int)= 0.00032098 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00032098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00059 0.00054 -0.00257 -0.00207 2.85971 R2 2.52651 0.00688 -0.00028 0.01964 0.01929 2.54580 R3 2.03973 0.00056 -0.00021 0.00111 0.00089 2.04062 R4 2.91233 -0.00743 0.00372 -0.03824 -0.03452 2.87780 R5 2.09190 0.00028 -0.00050 -0.00028 -0.00078 2.09112 R6 2.72951 -0.00256 -0.00111 -0.00757 -0.00876 2.72075 R7 2.79716 0.00328 0.00107 0.01007 0.01106 2.80822 R8 2.51530 0.00204 -0.00024 0.00107 0.00083 2.51613 R9 2.84205 0.00176 -0.00038 0.00611 0.00568 2.84773 R10 2.52427 0.00068 -0.00022 -0.00171 -0.00193 2.52234 R11 2.81766 0.00001 0.00067 0.00449 0.00513 2.82279 R12 2.08529 0.00061 0.00086 0.00463 0.00549 2.09079 R13 3.56887 -0.00271 -0.00123 -0.02097 -0.02203 3.54684 R14 2.04949 -0.00022 -0.00010 -0.00092 -0.00102 2.04847 R15 2.04268 0.00007 0.00005 0.00005 0.00010 2.04278 R16 2.04441 0.00004 0.00005 -0.00008 -0.00003 2.04438 R17 2.04182 -0.00027 0.00002 -0.00090 -0.00088 2.04094 R18 2.04246 -0.00004 0.00009 -0.00003 0.00007 2.04253 R19 2.74403 0.00265 0.00090 0.00678 0.00768 2.75170 R20 3.24086 -0.00096 -0.00012 -0.00743 -0.00743 3.23343 A1 2.01130 -0.00020 0.00008 -0.00162 -0.00191 2.00939 A2 2.08070 -0.00079 0.00075 -0.00291 -0.00198 2.07873 A3 2.19102 0.00099 -0.00084 0.00457 0.00390 2.19492 A4 1.88880 0.00094 -0.00159 0.00077 -0.00060 1.88820 A5 1.99334 0.00006 0.00056 0.00727 0.00778 2.00111 A6 1.89467 -0.00069 -0.00175 -0.01565 -0.01758 1.87709 A7 2.00372 -0.00104 0.00004 -0.00727 -0.00723 1.99649 A8 1.87494 -0.00003 0.00277 0.01663 0.01895 1.89389 A9 1.80063 0.00071 0.00015 -0.00189 -0.00128 1.79935 A10 1.95022 0.00133 0.00041 0.01012 0.00993 1.96015 A11 2.13761 -0.00209 -0.00059 -0.01024 -0.01066 2.12695 A12 2.19507 0.00077 0.00027 0.00007 0.00052 2.19559 A13 1.96939 -0.00070 -0.00107 -0.00434 -0.00599 1.96340 A14 2.17486 0.00078 -0.00051 0.00053 0.00026 2.17512 A15 2.13878 -0.00008 0.00172 0.00390 0.00585 2.14463 A16 1.94509 -0.00043 -0.00114 -0.01502 -0.01608 1.92902 A17 1.96623 0.00099 -0.00169 -0.00008 -0.00183 1.96440 A18 1.82844 -0.00150 0.00127 -0.00860 -0.00737 1.82107 A19 1.99328 -0.00039 -0.00028 -0.00196 -0.00251 1.99077 A20 1.79224 0.00072 0.00245 0.02197 0.02401 1.81624 A21 1.92299 0.00049 0.00005 0.00562 0.00596 1.92895 A22 2.02634 -0.00132 -0.00013 -0.00367 -0.00417 2.02217 A23 2.17848 0.00154 -0.00018 0.00680 0.00672 2.18521 A24 2.07814 -0.00022 0.00030 -0.00275 -0.00235 2.07579 A25 2.15471 0.00019 -0.00009 0.00062 0.00052 2.15523 A26 2.15359 0.00006 0.00008 0.00018 0.00025 2.15384 A27 1.97484 -0.00025 0.00001 -0.00088 -0.00088 1.97396 A28 2.15855 -0.00007 0.00012 -0.00037 -0.00025 2.15829 A29 2.15344 0.00007 -0.00016 -0.00047 -0.00063 2.15280 A30 1.97094 0.00000 0.00003 0.00095 0.00098 1.97192 A31 1.88169 0.00017 0.00098 -0.00557 -0.00423 1.87746 A32 1.69043 0.00054 0.00014 0.00433 0.00309 1.69352 A33 1.91786 0.00018 0.00223 0.01319 0.01552 1.93338 A34 2.02300 0.00136 0.00089 0.00820 0.00707 2.03006 D1 -0.91197 -0.00065 -0.00042 -0.01813 -0.01863 -0.93060 D2 3.11595 -0.00009 0.00043 -0.01470 -0.01450 3.10145 D3 1.11785 -0.00055 0.00105 -0.00640 -0.00596 1.11190 D4 2.24789 -0.00068 0.00037 -0.01999 -0.01949 2.22840 D5 -0.00737 -0.00012 0.00122 -0.01656 -0.01536 -0.02273 D6 -2.00547 -0.00058 0.00184 -0.00826 -0.00682 -2.01229 D7 0.00476 -0.00025 -0.00006 0.02101 0.02091 0.02567 D8 -3.11395 -0.00034 0.00163 0.00160 0.00339 -3.11056 D9 3.12676 -0.00024 -0.00090 0.02291 0.02176 -3.13466 D10 0.00805 -0.00033 0.00079 0.00350 0.00424 0.01229 D11 0.93599 0.00060 -0.00092 -0.01820 -0.01910 0.91688 D12 -2.18149 -0.00003 0.00485 -0.01610 -0.01132 -2.19281 D13 -3.09777 0.00066 -0.00151 -0.01345 -0.01480 -3.11257 D14 0.06794 0.00003 0.00426 -0.01135 -0.00702 0.06092 D15 -1.10659 0.00094 0.00044 -0.00904 -0.00816 -1.11475 D16 2.05912 0.00031 0.00621 -0.00694 -0.00037 2.05874 D17 -0.91854 -0.00146 -0.00644 -0.07071 -0.07702 -0.99557 D18 1.12019 -0.00073 -0.00769 -0.06907 -0.07698 1.04321 D19 -3.03946 -0.00158 -0.00633 -0.07060 -0.07700 -3.11646 D20 -0.09991 0.00012 0.00306 0.04328 0.04653 -0.05337 D21 3.02299 -0.00035 0.00671 0.04926 0.05599 3.07898 D22 3.01661 0.00072 -0.00291 0.04093 0.03820 3.05481 D23 -0.14367 0.00026 0.00074 0.04690 0.04766 -0.09602 D24 -0.02137 0.00021 -0.00311 -0.00885 -0.01189 -0.03326 D25 3.13045 0.00043 -0.00323 0.00132 -0.00185 3.12860 D26 -3.13535 -0.00051 0.00350 -0.00655 -0.00311 -3.13847 D27 0.01647 -0.00029 0.00338 0.00362 0.00693 0.02340 D28 -0.79694 -0.00064 -0.00440 -0.03730 -0.04155 -0.83849 D29 -3.06397 -0.00058 -0.00142 -0.02141 -0.02287 -3.08684 D30 1.12879 -0.00076 -0.00139 -0.02274 -0.02446 1.10433 D31 2.36290 -0.00020 -0.00787 -0.04309 -0.05074 2.31216 D32 0.09587 -0.00014 -0.00489 -0.02720 -0.03207 0.06381 D33 -1.99455 -0.00032 -0.00486 -0.02854 -0.03366 -2.02821 D34 -3.12456 0.00007 -0.00328 -0.01735 -0.02061 3.13801 D35 -0.00940 0.00031 -0.00377 -0.01168 -0.01543 -0.02482 D36 -0.00341 -0.00044 0.00059 -0.01090 -0.01033 -0.01374 D37 3.11176 -0.00020 0.00011 -0.00524 -0.00515 3.10660 D38 0.88409 -0.00069 0.00360 -0.00390 -0.00022 0.88387 D39 -2.27899 -0.00058 0.00202 0.01447 0.01626 -2.26273 D40 3.13690 -0.00003 -0.00014 -0.01921 -0.01900 3.11790 D41 -0.02619 0.00008 -0.00173 -0.00085 -0.00251 -0.02871 D42 -1.06468 0.00083 0.00133 0.00068 0.00261 -1.06207 D43 2.05542 0.00094 -0.00025 0.01905 0.01910 2.07452 D44 0.98498 0.00078 -0.00272 -0.02904 -0.03171 0.95327 D45 -0.99566 0.00032 -0.00543 -0.04358 -0.04863 -1.04429 D46 3.01905 0.00002 -0.00256 -0.03996 -0.04261 2.97643 D47 1.03842 -0.00043 -0.00527 -0.05450 -0.05954 0.97888 D48 -1.13414 0.00023 -0.00149 -0.02685 -0.02832 -1.16246 D49 -3.11477 -0.00023 -0.00420 -0.04139 -0.04525 3.12317 D50 -0.08929 0.00141 0.00769 0.08463 0.09261 0.00331 D51 -2.04031 0.00094 0.00599 0.08524 0.09155 -1.94876 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.128984 0.001800 NO RMS Displacement 0.038861 0.001200 NO Predicted change in Energy=-6.909588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642978 0.921509 -0.108649 2 6 0 -0.504555 1.380258 -0.993859 3 6 0 0.804997 0.959460 -0.340306 4 6 0 0.827888 -0.487749 -0.003569 5 6 0 -0.475261 -1.174406 -0.321702 6 6 0 -1.626430 -0.386674 0.212717 7 1 0 1.718077 2.881926 -0.343703 8 1 0 -2.392765 1.636611 0.195535 9 1 0 -0.547615 2.446793 -1.285663 10 6 0 1.775564 1.834177 -0.083974 11 6 0 1.877956 -1.129719 0.512981 12 1 0 -0.478534 -2.238999 -0.020465 13 1 0 -2.374550 -0.892338 0.812450 14 1 0 1.876366 -2.182284 0.754941 15 1 0 2.826105 -0.651705 0.714895 16 1 0 2.710275 1.564937 0.389530 17 16 0 -0.640808 -1.017267 -2.184677 18 8 0 0.568749 -1.566196 -2.781326 19 8 0 -0.629005 0.692405 -2.252541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513293 0.000000 3 C 2.459204 1.522868 0.000000 4 C 2.846441 2.499105 1.486045 0.000000 5 C 2.408696 2.641772 2.488532 1.506952 0.000000 6 C 1.347180 2.415881 2.833682 2.465902 1.493759 7 H 3.898098 2.760036 2.128285 3.501833 4.611403 8 H 1.079852 2.246267 3.312302 3.863309 3.441827 9 H 2.216229 1.106572 2.221580 3.485299 3.748005 10 C 3.538361 2.496573 1.331478 2.509162 3.764877 11 C 4.122006 3.774508 2.498802 1.334763 2.497263 12 H 3.369349 3.747958 3.461198 2.184926 1.106396 13 H 2.161865 3.453162 3.855843 3.329442 2.230059 14 H 4.771279 4.628044 3.495419 2.132157 2.775811 15 H 4.808943 4.259344 2.791806 2.129776 3.499538 16 H 4.428655 3.504711 2.128226 2.812726 4.261160 17 S 3.012156 2.680435 3.065861 2.682292 1.876905 18 O 4.268912 3.609516 3.520416 2.991009 2.700594 19 O 2.382625 1.439760 2.405062 2.927999 2.690122 6 7 8 9 10 6 C 0.000000 7 H 4.709466 0.000000 8 H 2.163619 4.329043 0.000000 9 H 3.381941 2.491984 2.500984 0.000000 10 C 4.073545 1.080991 4.182359 2.686357 0.000000 11 C 3.594856 4.105212 5.098275 4.680807 3.025148 12 H 2.191607 5.581528 4.327966 4.854086 4.655723 13 H 1.084001 5.686066 2.603171 4.346213 5.045880 14 H 3.973387 5.184428 5.755204 5.609644 4.104375 15 H 4.488596 3.851610 5.722127 4.998491 2.814505 16 H 4.758892 1.804590 5.107229 3.767995 1.081841 17 S 2.667694 4.915000 3.972132 3.580031 4.287486 18 O 3.895430 5.200841 5.281121 4.425761 4.504958 19 O 2.869976 3.734496 3.161558 2.004834 3.433407 11 12 13 14 15 11 C 0.000000 12 H 2.658592 0.000000 13 H 4.269641 2.470246 0.000000 14 H 1.080018 2.479925 4.442697 0.000000 15 H 1.080859 3.739104 5.207133 1.801744 0.000000 16 H 2.822972 4.980615 5.663259 3.856241 2.243386 17 S 3.692449 2.490537 3.464713 4.041632 4.534385 18 O 3.571693 3.028501 4.693859 3.820290 4.260929 19 O 4.153686 3.687538 3.866847 4.856508 4.748694 16 17 18 19 16 H 0.000000 17 S 4.952179 0.000000 18 O 4.944133 1.456139 0.000000 19 O 4.346567 1.711058 2.610652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238469 -1.885332 0.867108 2 6 0 -0.530002 -1.375657 -0.527630 3 6 0 -1.397496 -0.129875 -0.406751 4 6 0 -0.809051 0.880438 0.510490 5 6 0 0.464987 0.400132 1.156273 6 6 0 0.284793 -0.974996 1.711133 7 1 0 -2.957784 -0.782334 -1.698801 8 1 0 -0.441645 -2.919685 1.101445 9 1 0 -0.922071 -2.139540 -1.225675 10 6 0 -2.563414 -0.021000 -1.040481 11 6 0 -1.328300 2.088029 0.742215 12 1 0 0.874273 1.128994 1.881089 13 1 0 0.579915 -1.169900 2.735815 14 1 0 -0.888861 2.809538 1.415088 15 1 0 -2.224256 2.452117 0.259557 16 1 0 -3.204604 0.846914 -0.963154 17 16 0 1.651793 0.161289 -0.278028 18 8 0 1.706498 1.414941 -1.016747 19 8 0 0.725760 -1.002086 -1.124635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3771406 1.1103767 0.9549981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6043657697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001283 0.002008 -0.006246 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321403596443E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575984 -0.005695249 0.002173355 2 6 -0.000927508 0.000147600 -0.000527359 3 6 -0.000316106 -0.002190931 0.001923233 4 6 0.001010037 0.002431213 -0.000196956 5 6 -0.001240171 -0.000856910 0.000811096 6 6 -0.000099886 0.005056030 -0.001849288 7 1 0.000156318 0.000156172 0.000137372 8 1 0.000168480 -0.000184556 -0.000143188 9 1 -0.000076426 0.001468644 -0.000197055 10 6 0.002554670 0.000945317 -0.000310886 11 6 0.000539628 -0.000836543 0.000153716 12 1 -0.000600345 0.000578219 -0.000654724 13 1 0.000829728 0.000405638 -0.000213636 14 1 0.000091229 -0.000021943 -0.000205635 15 1 -0.000031530 -0.000036679 0.000245668 16 1 0.000125473 0.000126152 0.000120015 17 16 0.000961251 0.001151634 -0.001107698 18 8 -0.000380468 0.000323698 0.000619283 19 8 -0.001188391 -0.002967505 -0.000777314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695249 RMS 0.001428370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005151908 RMS 0.000820343 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -5.96D-04 DEPred=-6.91D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.8923D+00 8.0966D-01 Trust test= 8.63D-01 RLast= 2.70D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00718 0.00889 0.01129 0.01506 Eigenvalues --- 0.02065 0.02133 0.02795 0.02842 0.02854 Eigenvalues --- 0.02916 0.04512 0.04958 0.05367 0.06684 Eigenvalues --- 0.07381 0.08047 0.10156 0.10673 0.11582 Eigenvalues --- 0.12195 0.14522 0.15793 0.15991 0.15997 Eigenvalues --- 0.16000 0.16006 0.16076 0.19272 0.19512 Eigenvalues --- 0.21318 0.22816 0.23862 0.26971 0.27916 Eigenvalues --- 0.31073 0.33547 0.34559 0.34928 0.35207 Eigenvalues --- 0.35891 0.35984 0.36024 0.36112 0.36157 Eigenvalues --- 0.42674 0.47271 0.54104 0.57809 0.76995 Eigenvalues --- 1.13737 RFO step: Lambda=-3.47040329D-04 EMin= 3.76873290D-03 Quartic linear search produced a step of -0.07190. Iteration 1 RMS(Cart)= 0.03024357 RMS(Int)= 0.00036440 Iteration 2 RMS(Cart)= 0.00049335 RMS(Int)= 0.00005617 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85971 0.00136 0.00015 0.00272 0.00284 2.86255 R2 2.54580 -0.00515 -0.00139 -0.00626 -0.00766 2.53814 R3 2.04062 -0.00028 -0.00006 0.00040 0.00033 2.04096 R4 2.87780 0.00282 0.00248 0.00855 0.01105 2.88886 R5 2.09112 0.00147 0.00006 0.00443 0.00449 2.09561 R6 2.72075 0.00145 0.00063 0.00334 0.00400 2.72475 R7 2.80822 -0.00125 -0.00080 -0.00185 -0.00265 2.80556 R8 2.51613 0.00286 -0.00006 0.00666 0.00660 2.52273 R9 2.84773 0.00155 -0.00041 0.00888 0.00845 2.85617 R10 2.52234 0.00098 0.00014 0.00202 0.00216 2.52450 R11 2.82279 -0.00020 -0.00037 -0.00192 -0.00227 2.82052 R12 2.09079 -0.00073 -0.00039 -0.00231 -0.00271 2.08808 R13 3.54684 0.00008 0.00158 -0.01395 -0.01238 3.53446 R14 2.04847 -0.00088 0.00007 -0.00277 -0.00270 2.04577 R15 2.04278 0.00011 -0.00001 0.00030 0.00029 2.04307 R16 2.04438 0.00013 0.00000 0.00028 0.00028 2.04466 R17 2.04094 -0.00002 0.00006 -0.00027 -0.00021 2.04073 R18 2.04253 0.00000 0.00000 0.00004 0.00004 2.04256 R19 2.75170 -0.00069 -0.00055 0.00219 0.00164 2.75334 R20 3.23343 -0.00212 0.00053 -0.00795 -0.00738 3.22605 A1 2.00939 -0.00001 0.00014 -0.00314 -0.00308 2.00632 A2 2.07873 -0.00002 0.00014 -0.00064 -0.00047 2.07825 A3 2.19492 0.00002 -0.00028 0.00369 0.00344 2.19835 A4 1.88820 0.00013 0.00004 0.00565 0.00574 1.89394 A5 2.00111 0.00023 -0.00056 0.00179 0.00122 2.00233 A6 1.87709 -0.00055 0.00126 -0.01071 -0.00948 1.86761 A7 1.99649 -0.00022 0.00052 -0.00052 -0.00002 1.99647 A8 1.89389 0.00022 -0.00136 0.00171 0.00029 1.89418 A9 1.79935 0.00016 0.00009 0.00086 0.00100 1.80035 A10 1.96015 -0.00096 -0.00071 -0.00076 -0.00165 1.95850 A11 2.12695 0.00137 0.00077 0.00260 0.00326 2.13022 A12 2.19559 -0.00040 -0.00004 -0.00099 -0.00113 2.19446 A13 1.96340 -0.00005 0.00043 -0.00154 -0.00120 1.96220 A14 2.17512 0.00068 -0.00002 0.00445 0.00446 2.17958 A15 2.14463 -0.00063 -0.00042 -0.00298 -0.00337 2.14126 A16 1.92902 0.00011 0.00116 -0.00409 -0.00292 1.92610 A17 1.96440 -0.00006 0.00013 0.00404 0.00419 1.96859 A18 1.82107 0.00038 0.00053 -0.00534 -0.00486 1.81621 A19 1.99077 0.00012 0.00018 -0.00592 -0.00575 1.98502 A20 1.81624 -0.00004 -0.00173 0.01250 0.01074 1.82698 A21 1.92895 -0.00049 -0.00043 -0.00051 -0.00085 1.92811 A22 2.02217 0.00094 0.00030 0.00387 0.00413 2.02631 A23 2.18521 -0.00038 -0.00048 0.00111 0.00063 2.18584 A24 2.07579 -0.00056 0.00017 -0.00493 -0.00476 2.07104 A25 2.15523 0.00020 -0.00004 0.00142 0.00139 2.15662 A26 2.15384 0.00006 -0.00002 0.00030 0.00029 2.15413 A27 1.97396 -0.00025 0.00006 -0.00171 -0.00165 1.97231 A28 2.15829 -0.00004 0.00002 -0.00053 -0.00051 2.15778 A29 2.15280 0.00013 0.00005 0.00065 0.00070 2.15350 A30 1.97192 -0.00008 -0.00007 -0.00010 -0.00017 1.97175 A31 1.87746 -0.00027 0.00030 -0.01031 -0.00996 1.86750 A32 1.69352 -0.00024 -0.00022 0.00076 0.00029 1.69381 A33 1.93338 0.00048 -0.00112 0.00329 0.00223 1.93561 A34 2.03006 0.00008 -0.00051 0.00192 0.00119 2.03125 D1 -0.93060 -0.00016 0.00134 -0.00451 -0.00316 -0.93376 D2 3.10145 -0.00016 0.00104 -0.01007 -0.00905 3.09240 D3 1.11190 -0.00013 0.00043 -0.00523 -0.00487 1.10702 D4 2.22840 -0.00008 0.00140 0.00108 0.00250 2.23090 D5 -0.02273 -0.00008 0.00110 -0.00448 -0.00340 -0.02613 D6 -2.01229 -0.00005 0.00049 0.00036 0.00078 -2.01151 D7 0.02567 -0.00007 -0.00150 0.01192 0.01040 0.03607 D8 -3.11056 -0.00006 -0.00024 0.00142 0.00115 -3.10940 D9 -3.13466 -0.00015 -0.00156 0.00584 0.00425 -3.13042 D10 0.01229 -0.00015 -0.00031 -0.00466 -0.00500 0.00729 D11 0.91688 -0.00039 0.00137 -0.02127 -0.01989 0.89699 D12 -2.19281 -0.00058 0.00081 -0.04887 -0.04812 -2.24093 D13 -3.11257 -0.00015 0.00106 -0.01444 -0.01333 -3.12590 D14 0.06092 -0.00034 0.00050 -0.04204 -0.04156 0.01936 D15 -1.11475 0.00007 0.00059 -0.01257 -0.01191 -1.12666 D16 2.05874 -0.00012 0.00003 -0.04016 -0.04014 2.01860 D17 -0.99557 0.00020 0.00554 -0.03970 -0.03415 -1.02972 D18 1.04321 0.00018 0.00553 -0.03787 -0.03231 1.01090 D19 -3.11646 0.00012 0.00554 -0.03719 -0.03166 3.13506 D20 -0.05337 0.00005 -0.00335 0.03282 0.02942 -0.02396 D21 3.07898 0.00005 -0.00403 0.02460 0.02048 3.09946 D22 3.05481 0.00029 -0.00275 0.06179 0.05898 3.11380 D23 -0.09602 0.00029 -0.00343 0.05358 0.05004 -0.04597 D24 -0.03326 0.00018 0.00086 0.01375 0.01464 -0.01862 D25 3.12860 0.00004 0.00013 0.01293 0.01310 -3.14149 D26 -3.13847 -0.00003 0.00022 -0.01775 -0.01756 3.12716 D27 0.02340 -0.00018 -0.00050 -0.01857 -0.01910 0.00429 D28 -0.83849 0.00027 0.00299 -0.02202 -0.01910 -0.85759 D29 -3.08684 0.00007 0.00164 -0.01388 -0.01229 -3.09913 D30 1.10433 0.00046 0.00176 -0.01208 -0.01045 1.09389 D31 2.31216 0.00026 0.00365 -0.01402 -0.01044 2.30172 D32 0.06381 0.00006 0.00231 -0.00587 -0.00362 0.06018 D33 -2.02821 0.00045 0.00242 -0.00407 -0.00178 -2.02999 D34 3.13801 0.00019 0.00148 0.00448 0.00598 -3.13919 D35 -0.02482 0.00019 0.00111 0.00618 0.00731 -0.01752 D36 -0.01374 0.00019 0.00074 -0.00454 -0.00382 -0.01756 D37 3.10660 0.00020 0.00037 -0.00285 -0.00249 3.10411 D38 0.88387 0.00025 0.00002 -0.00156 -0.00158 0.88229 D39 -2.26273 0.00025 -0.00117 0.00826 0.00704 -2.25569 D40 3.11790 0.00036 0.00137 -0.00442 -0.00305 3.11484 D41 -0.02871 0.00036 0.00018 0.00541 0.00557 -0.02314 D42 -1.06207 -0.00020 -0.00019 0.00000 -0.00015 -1.06222 D43 2.07452 -0.00021 -0.00137 0.00983 0.00847 2.08299 D44 0.95327 -0.00035 0.00228 -0.03144 -0.02915 0.92412 D45 -1.04429 -0.00069 0.00350 -0.03244 -0.02892 -1.07321 D46 2.97643 -0.00010 0.00306 -0.03305 -0.03001 2.94642 D47 0.97888 -0.00044 0.00428 -0.03405 -0.02979 0.94909 D48 -1.16246 -0.00025 0.00204 -0.03282 -0.03081 -1.19327 D49 3.12317 -0.00059 0.00325 -0.03382 -0.03059 3.09258 D50 0.00331 0.00030 -0.00666 0.05020 0.04352 0.04683 D51 -1.94876 0.00058 -0.00658 0.06032 0.05378 -1.89499 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.113180 0.001800 NO RMS Displacement 0.030271 0.001200 NO Predicted change in Energy=-1.825256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655671 0.912863 -0.094334 2 6 0 -0.518725 1.384534 -0.977221 3 6 0 0.802347 0.960363 -0.335485 4 6 0 0.821642 -0.484070 0.007153 5 6 0 -0.479675 -1.174346 -0.331205 6 6 0 -1.634922 -0.396272 0.205200 7 1 0 1.749438 2.869823 -0.398294 8 1 0 -2.407228 1.622972 0.217703 9 1 0 -0.566343 2.455124 -1.262407 10 6 0 1.796450 1.825525 -0.122422 11 6 0 1.865000 -1.130144 0.535013 12 1 0 -0.487395 -2.240062 -0.039429 13 1 0 -2.378867 -0.913329 0.797792 14 1 0 1.857560 -2.183101 0.774647 15 1 0 2.811792 -0.655198 0.750203 16 1 0 2.739972 1.549651 0.329638 17 16 0 -0.614960 -1.003701 -2.188839 18 8 0 0.627586 -1.512113 -2.754937 19 8 0 -0.654526 0.702221 -2.240159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514796 0.000000 3 C 2.470276 1.528718 0.000000 4 C 2.845839 2.501451 1.484641 0.000000 5 C 2.407388 2.639456 2.490096 1.511421 0.000000 6 C 1.343125 2.411489 2.841316 2.466098 1.492557 7 H 3.939143 2.772328 2.132361 3.503397 4.618306 8 H 1.080027 2.247473 3.323618 3.861289 3.441184 9 H 2.220270 1.108947 2.228634 3.489577 3.748027 10 C 3.570838 2.507029 1.334970 2.510233 3.771414 11 C 4.118869 3.780556 2.501443 1.335905 2.499957 12 H 3.362858 3.744079 3.463207 2.190721 1.104963 13 H 2.157286 3.448329 3.862015 3.324550 2.224791 14 H 4.762658 4.630744 3.496746 2.132810 2.775457 15 H 4.809395 4.270462 2.797611 2.131221 3.503243 16 H 4.461718 3.514862 2.131676 2.814251 4.268840 17 S 3.023781 2.679729 3.049791 2.675112 1.870355 18 O 4.262930 3.586762 3.463729 2.953586 2.685999 19 O 2.377230 1.441876 2.411825 2.938838 2.682570 6 7 8 9 10 6 C 0.000000 7 H 4.741884 0.000000 8 H 2.161934 4.383145 0.000000 9 H 3.380265 2.506293 2.504408 0.000000 10 C 4.100979 1.081145 4.222277 2.697916 0.000000 11 C 3.591211 4.109033 5.092373 4.690021 3.028680 12 H 2.185457 5.589555 4.321446 4.852492 4.663886 13 H 1.082575 5.725886 2.601947 4.344668 5.077538 14 H 3.964147 5.188403 5.743239 5.615873 4.108230 15 H 4.487464 3.856607 5.719421 5.013632 2.818933 16 H 4.789760 1.803857 5.148939 3.779710 1.081988 17 S 2.672212 4.878588 3.987867 3.581077 4.253176 18 O 3.889274 5.100361 5.279719 4.403644 4.408651 19 O 2.854407 3.724246 3.156078 2.009091 3.428398 11 12 13 14 15 11 C 0.000000 12 H 2.663769 0.000000 13 H 4.257519 2.457402 0.000000 14 H 1.079907 2.482897 4.422688 0.000000 15 H 1.080877 3.744322 5.197292 1.801567 0.000000 16 H 2.826492 4.991396 5.699821 3.861363 2.245750 17 S 3.685859 2.482907 3.469799 4.035665 4.527919 18 O 3.535656 3.024414 4.692460 3.797502 4.217946 19 O 4.172188 3.678066 3.848701 4.870802 4.774957 16 17 18 19 16 H 0.000000 17 S 4.910998 0.000000 18 O 4.832305 1.457007 0.000000 19 O 4.341038 1.707152 2.609996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162197 -1.909121 0.858487 2 6 0 -0.483984 -1.395601 -0.529806 3 6 0 -1.388298 -0.170262 -0.396625 4 6 0 -0.832560 0.838291 0.540462 5 6 0 0.473100 0.393485 1.158355 6 6 0 0.346676 -0.992382 1.697905 7 1 0 -2.905946 -0.816214 -1.748090 8 1 0 -0.331665 -2.951467 1.084882 9 1 0 -0.857734 -2.166161 -1.234300 10 6 0 -2.540219 -0.064108 -1.062923 11 6 0 -1.391327 2.021759 0.808469 12 1 0 0.870493 1.120730 1.889201 13 1 0 0.660878 -1.183884 2.716028 14 1 0 -0.967933 2.741816 1.492905 15 1 0 -2.306822 2.365232 0.347827 16 1 0 -3.196798 0.792393 -0.985407 17 16 0 1.633485 0.230500 -0.299442 18 8 0 1.584366 1.492378 -1.026162 19 8 0 0.762212 -0.982730 -1.126077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3624470 1.1210373 0.9648901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8085671486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.007388 -0.004702 -0.018140 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322989103065E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188895 -0.000541668 0.000217648 2 6 0.000909106 0.000469473 0.000605751 3 6 0.000469701 0.001399710 -0.000107726 4 6 0.000567743 0.000190596 0.000167189 5 6 0.000880283 0.000071415 0.002488864 6 6 -0.000321541 0.001296673 0.000113089 7 1 -0.000191924 -0.000134054 0.000183500 8 1 0.000208516 -0.000189422 -0.000175727 9 1 0.000162498 -0.000080084 0.000354858 10 6 -0.001553062 -0.001667351 -0.000811965 11 6 -0.000822657 0.000227071 -0.000225285 12 1 0.000099252 -0.000184758 -0.000298349 13 1 -0.000112473 -0.000024711 0.000265385 14 1 0.000048552 -0.000012423 -0.000222700 15 1 -0.000175485 0.000025723 0.000205454 16 1 -0.000169586 -0.000083779 0.000027860 17 16 0.000980807 0.000555757 -0.002676454 18 8 -0.000646166 0.000149494 -0.000106272 19 8 -0.000144669 -0.001467662 -0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676454 RMS 0.000744189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743313 RMS 0.000457374 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.59D-04 DEPred=-1.83D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.8923D+00 5.2386D-01 Trust test= 8.69D-01 RLast= 1.75D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00319 0.00725 0.00907 0.01163 0.01512 Eigenvalues --- 0.02043 0.02142 0.02780 0.02844 0.02867 Eigenvalues --- 0.02927 0.04580 0.04913 0.05363 0.06666 Eigenvalues --- 0.07410 0.08108 0.10291 0.11263 0.11582 Eigenvalues --- 0.12279 0.14906 0.15757 0.15987 0.15999 Eigenvalues --- 0.16002 0.16006 0.16150 0.18849 0.20007 Eigenvalues --- 0.21532 0.23246 0.23994 0.26866 0.27632 Eigenvalues --- 0.31306 0.33628 0.34577 0.35102 0.35242 Eigenvalues --- 0.35907 0.35998 0.36024 0.36110 0.36264 Eigenvalues --- 0.42705 0.47310 0.56025 0.57852 0.81920 Eigenvalues --- 1.13939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.67865784D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90154 0.09846 Iteration 1 RMS(Cart)= 0.01318039 RMS(Int)= 0.00004883 Iteration 2 RMS(Cart)= 0.00007020 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86255 -0.00006 -0.00028 0.00207 0.00180 2.86435 R2 2.53814 -0.00081 0.00075 -0.00261 -0.00185 2.53628 R3 2.04096 -0.00032 -0.00003 -0.00082 -0.00086 2.04010 R4 2.88886 -0.00126 -0.00109 -0.00472 -0.00581 2.88305 R5 2.09561 -0.00018 -0.00044 0.00098 0.00054 2.09615 R6 2.72475 0.00069 -0.00039 0.00071 0.00031 2.72506 R7 2.80556 -0.00056 0.00026 -0.00077 -0.00051 2.80506 R8 2.52273 -0.00274 -0.00065 -0.00119 -0.00184 2.52089 R9 2.85617 -0.00072 -0.00083 -0.00016 -0.00099 2.85518 R10 2.52450 -0.00095 -0.00021 -0.00023 -0.00044 2.52406 R11 2.82052 0.00074 0.00022 0.00169 0.00191 2.82243 R12 2.08808 0.00010 0.00027 0.00032 0.00059 2.08866 R13 3.53446 0.00229 0.00122 0.01012 0.01134 3.54580 R14 2.04577 0.00023 0.00027 -0.00022 0.00005 2.04582 R15 2.04307 -0.00017 -0.00003 -0.00012 -0.00015 2.04292 R16 2.04466 -0.00011 -0.00003 0.00001 -0.00001 2.04465 R17 2.04073 -0.00004 0.00002 -0.00016 -0.00014 2.04059 R18 2.04256 -0.00010 0.00000 -0.00018 -0.00019 2.04237 R19 2.75334 -0.00056 -0.00016 -0.00066 -0.00083 2.75252 R20 3.22605 -0.00085 0.00073 -0.00518 -0.00445 3.22160 A1 2.00632 0.00005 0.00030 0.00012 0.00042 2.00674 A2 2.07825 -0.00007 0.00005 -0.00105 -0.00101 2.07724 A3 2.19835 0.00003 -0.00034 0.00080 0.00046 2.19881 A4 1.89394 -0.00005 -0.00056 0.00120 0.00063 1.89456 A5 2.00233 -0.00007 -0.00012 0.00007 -0.00005 2.00228 A6 1.86761 0.00013 0.00093 -0.00332 -0.00237 1.86524 A7 1.99647 -0.00003 0.00000 -0.00241 -0.00240 1.99407 A8 1.89418 -0.00012 -0.00003 0.00104 0.00100 1.89519 A9 1.80035 0.00015 -0.00010 0.00343 0.00333 1.80368 A10 1.95850 0.00032 0.00016 0.00213 0.00227 1.96078 A11 2.13022 -0.00005 -0.00032 -0.00019 -0.00049 2.12972 A12 2.19446 -0.00027 0.00011 -0.00191 -0.00178 2.19268 A13 1.96220 -0.00007 0.00012 -0.00147 -0.00137 1.96082 A14 2.17958 0.00042 -0.00044 0.00204 0.00161 2.18118 A15 2.14126 -0.00034 0.00033 -0.00052 -0.00018 2.14108 A16 1.92610 -0.00022 0.00029 -0.00301 -0.00273 1.92336 A17 1.96859 0.00008 -0.00041 0.00211 0.00171 1.97030 A18 1.81621 -0.00001 0.00048 -0.00093 -0.00044 1.81576 A19 1.98502 0.00015 0.00057 0.00159 0.00217 1.98719 A20 1.82698 0.00020 -0.00106 0.00387 0.00281 1.82980 A21 1.92811 -0.00019 0.00008 -0.00382 -0.00374 1.92436 A22 2.02631 -0.00011 -0.00041 -0.00042 -0.00084 2.02547 A23 2.18584 -0.00001 -0.00006 0.00059 0.00052 2.18636 A24 2.07104 0.00012 0.00047 -0.00019 0.00028 2.07132 A25 2.15662 -0.00008 -0.00014 0.00028 0.00014 2.15675 A26 2.15413 -0.00010 -0.00003 -0.00018 -0.00022 2.15391 A27 1.97231 0.00018 0.00016 0.00003 0.00018 1.97249 A28 2.15778 -0.00003 0.00005 -0.00014 -0.00009 2.15769 A29 2.15350 0.00000 -0.00007 0.00039 0.00032 2.15382 A30 1.97175 0.00003 0.00002 -0.00021 -0.00019 1.97156 A31 1.86750 0.00064 0.00098 0.00584 0.00682 1.87432 A32 1.69381 -0.00074 -0.00003 -0.00275 -0.00278 1.69103 A33 1.93561 0.00017 -0.00022 0.00191 0.00168 1.93729 A34 2.03125 0.00063 -0.00012 0.00291 0.00278 2.03403 D1 -0.93376 0.00006 0.00031 -0.00188 -0.00157 -0.93532 D2 3.09240 0.00019 0.00089 0.00032 0.00121 3.09361 D3 1.10702 -0.00004 0.00048 -0.00180 -0.00133 1.10569 D4 2.23090 0.00001 -0.00025 0.00387 0.00363 2.23452 D5 -0.02613 0.00015 0.00033 0.00607 0.00640 -0.01973 D6 -2.01151 -0.00009 -0.00008 0.00395 0.00386 -2.00764 D7 0.03607 -0.00006 -0.00102 0.00614 0.00511 0.04118 D8 -3.10940 -0.00008 -0.00011 -0.00093 -0.00104 -3.11044 D9 -3.13042 -0.00002 -0.00042 -0.00010 -0.00053 -3.13095 D10 0.00729 -0.00003 0.00049 -0.00717 -0.00668 0.00061 D11 0.89699 0.00007 0.00196 -0.01131 -0.00936 0.88763 D12 -2.24093 0.00007 0.00474 -0.01957 -0.01483 -2.25576 D13 -3.12590 -0.00009 0.00131 -0.01213 -0.01082 -3.13673 D14 0.01936 -0.00009 0.00409 -0.02039 -0.01630 0.00306 D15 -1.12666 0.00001 0.00117 -0.00859 -0.00743 -1.13409 D16 2.01860 0.00000 0.00395 -0.01685 -0.01290 2.00570 D17 -1.02972 -0.00015 0.00336 -0.01542 -0.01209 -1.04181 D18 1.01090 -0.00020 0.00318 -0.01524 -0.01209 0.99880 D19 3.13506 -0.00021 0.00312 -0.01569 -0.01260 3.12247 D20 -0.02396 0.00008 -0.00290 0.01726 0.01437 -0.00959 D21 3.09946 0.00009 -0.00202 0.02011 0.01811 3.11756 D22 3.11380 0.00009 -0.00581 0.02589 0.02009 3.13389 D23 -0.04597 0.00009 -0.00493 0.02874 0.02382 -0.02215 D24 -0.01862 0.00018 -0.00144 0.01068 0.00923 -0.00939 D25 -3.14149 -0.00006 -0.00129 0.00147 0.00017 -3.14132 D26 3.12716 0.00017 0.00173 0.00125 0.00299 3.13015 D27 0.00429 -0.00006 0.00188 -0.00796 -0.00607 -0.00178 D28 -0.85759 -0.00005 0.00188 -0.01293 -0.01103 -0.86863 D29 -3.09913 -0.00013 0.00121 -0.01429 -0.01307 -3.11219 D30 1.09389 0.00007 0.00103 -0.01022 -0.00917 1.08471 D31 2.30172 -0.00007 0.00103 -0.01573 -0.01469 2.28703 D32 0.06018 -0.00014 0.00036 -0.01709 -0.01672 0.04346 D33 -2.02999 0.00006 0.00018 -0.01302 -0.01283 -2.04282 D34 -3.13919 0.00019 -0.00059 0.00548 0.00488 -3.13431 D35 -0.01752 0.00021 -0.00072 0.00778 0.00705 -0.01046 D36 -0.01756 0.00019 0.00038 0.00859 0.00897 -0.00859 D37 3.10411 0.00022 0.00025 0.01090 0.01115 3.11526 D38 0.88229 0.00002 0.00016 -0.00060 -0.00044 0.88185 D39 -2.25569 0.00004 -0.00069 0.00598 0.00528 -2.25040 D40 3.11484 0.00006 0.00030 0.00102 0.00133 3.11617 D41 -0.02314 0.00007 -0.00055 0.00760 0.00705 -0.01609 D42 -1.06222 0.00003 0.00001 -0.00019 -0.00017 -1.06239 D43 2.08299 0.00005 -0.00083 0.00639 0.00555 2.08854 D44 0.92412 0.00008 0.00287 -0.00764 -0.00476 0.91936 D45 -1.07321 0.00001 0.00285 -0.01023 -0.00736 -1.08057 D46 2.94642 -0.00009 0.00295 -0.00980 -0.00684 2.93958 D47 0.94909 -0.00016 0.00293 -0.01239 -0.00944 0.93965 D48 -1.19327 0.00010 0.00303 -0.00762 -0.00459 -1.19786 D49 3.09258 0.00003 0.00301 -0.01021 -0.00719 3.08540 D50 0.04683 0.00008 -0.00429 0.01936 0.01506 0.06190 D51 -1.89499 -0.00034 -0.00529 0.01362 0.00832 -1.88666 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.058749 0.001800 NO RMS Displacement 0.013185 0.001200 NO Predicted change in Energy=-4.487300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654803 0.909326 -0.086730 2 6 0 -0.520033 1.384861 -0.971975 3 6 0 0.800919 0.958685 -0.338688 4 6 0 0.819976 -0.483980 0.010189 5 6 0 -0.478264 -1.175623 -0.334788 6 6 0 -1.635001 -0.400480 0.205449 7 1 0 1.754678 2.863222 -0.418192 8 1 0 -2.406080 1.618035 0.227589 9 1 0 -0.566843 2.457666 -1.249998 10 6 0 1.800944 1.819234 -0.141336 11 6 0 1.857907 -1.127050 0.551651 12 1 0 -0.484686 -2.243972 -0.051559 13 1 0 -2.376730 -0.919879 0.798818 14 1 0 1.850196 -2.179995 0.791009 15 1 0 2.799790 -0.649345 0.781292 16 1 0 2.746539 1.541507 0.305206 17 16 0 -0.608073 -0.996683 -2.198078 18 8 0 0.636430 -1.491568 -2.770700 19 8 0 -0.663389 0.706780 -2.236542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515749 0.000000 3 C 2.469107 1.525645 0.000000 4 C 2.841694 2.500568 1.484373 0.000000 5 C 2.406822 2.638908 2.488292 1.510896 0.000000 6 C 1.342144 2.411830 2.842027 2.464145 1.493567 7 H 3.943620 2.768851 2.131486 3.501562 4.615761 8 H 1.079574 2.247330 3.322687 3.856574 3.440533 9 H 2.221308 1.109233 2.224455 3.487782 3.747832 10 C 3.573948 2.503114 1.333995 2.507998 3.768472 11 C 4.110169 3.779648 2.502043 1.335673 2.499165 12 H 3.363584 3.743908 3.462981 2.191695 1.105273 13 H 2.156702 3.448892 3.862691 3.321276 2.225903 14 H 4.753877 4.629719 3.496929 2.132487 2.774510 15 H 4.798574 4.270031 2.799214 2.131105 3.502605 16 H 4.463752 3.510872 2.130662 2.810922 4.265178 17 S 3.030892 2.680081 3.044019 2.679296 1.876358 18 O 4.268224 3.584225 3.456224 2.963489 2.697412 19 O 2.376051 1.442038 2.410291 2.943820 2.682234 6 7 8 9 10 6 C 0.000000 7 H 4.746640 0.000000 8 H 2.160892 4.390834 0.000000 9 H 3.380574 2.499167 2.504203 0.000000 10 C 4.105254 1.081064 4.227959 2.691309 0.000000 11 C 3.584434 4.107739 5.081544 4.687808 3.027221 12 H 2.188091 5.588613 4.322589 4.852670 4.662811 13 H 1.082601 5.732495 2.601570 4.345244 5.083266 14 H 3.956785 5.187034 5.732220 5.613883 4.106766 15 H 4.478939 3.856053 5.705144 5.011374 2.818300 16 H 4.793658 1.803891 5.153771 3.773130 1.081980 17 S 2.680854 4.863070 3.994175 3.582329 4.238271 18 O 3.899658 5.074344 5.283581 4.399642 4.385323 19 O 2.851906 3.715331 3.152665 2.012012 3.420582 11 12 13 14 15 11 C 0.000000 12 H 2.664417 0.000000 13 H 4.246901 2.460934 0.000000 14 H 1.079835 2.483080 4.410766 0.000000 15 H 1.080778 3.744897 5.183614 1.801308 0.000000 16 H 2.823403 4.989784 5.705257 3.858629 2.242616 17 S 3.695816 2.485658 3.480723 4.046968 4.539913 18 O 3.558496 3.035908 4.706105 3.825301 4.243361 19 O 4.182569 3.676006 3.846422 4.880332 4.789572 16 17 18 19 16 H 0.000000 17 S 4.895126 0.000000 18 O 4.807630 1.456570 0.000000 19 O 4.334151 1.704795 2.609136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154547 -1.910986 0.858172 2 6 0 -0.468659 -1.397859 -0.533061 3 6 0 -1.379046 -0.180098 -0.407181 4 6 0 -0.845656 0.827371 0.543537 5 6 0 0.462091 0.395220 1.164704 6 6 0 0.344078 -0.993573 1.701426 7 1 0 -2.869336 -0.824780 -1.787998 8 1 0 -0.316972 -2.954886 1.080366 9 1 0 -0.835321 -2.169664 -1.240361 10 6 0 -2.516955 -0.073436 -1.095170 11 6 0 -1.425133 1.997712 0.823772 12 1 0 0.852521 1.125658 1.896588 13 1 0 0.650904 -1.183927 2.722038 14 1 0 -1.014077 2.718149 1.515181 15 1 0 -2.347875 2.328844 0.368823 16 1 0 -3.178847 0.779456 -1.023373 17 16 0 1.632522 0.248644 -0.294517 18 8 0 1.573601 1.505765 -1.027844 19 8 0 0.781600 -0.978673 -1.116680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3587327 1.1193803 0.9677172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7921311250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001490 0.003269 -0.004633 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432239596E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184042 0.000653435 -0.000704554 2 6 -0.000768716 0.000720842 0.000768050 3 6 0.001213477 0.000262739 0.000056491 4 6 0.000168307 -0.000211820 0.000034710 5 6 0.000608146 -0.000231962 0.000887664 6 6 0.000653864 -0.000289224 0.000061141 7 1 -0.000039785 -0.000065181 -0.000055707 8 1 0.000090237 0.000002820 -0.000011693 9 1 -0.000144996 -0.000298108 0.000066816 10 6 -0.000599250 -0.000537163 0.000156692 11 6 -0.000557632 0.000180698 -0.000091432 12 1 -0.000010163 0.000254078 -0.000268074 13 1 -0.000122401 -0.000109420 0.000088680 14 1 0.000010059 -0.000022355 -0.000098357 15 1 -0.000069473 0.000000401 0.000021883 16 1 0.000007998 -0.000080910 -0.000113299 17 16 0.000261395 0.000425729 -0.000895946 18 8 -0.000518437 0.000108853 0.000545756 19 8 0.000001412 -0.000763450 -0.000448824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213477 RMS 0.000414232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915638 RMS 0.000216973 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.43D-05 DEPred=-4.49D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 3.8923D+00 2.2237D-01 Trust test= 9.88D-01 RLast= 7.41D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00285 0.00726 0.00933 0.01152 0.01474 Eigenvalues --- 0.02060 0.02156 0.02651 0.02844 0.02861 Eigenvalues --- 0.02976 0.04633 0.04892 0.05421 0.06780 Eigenvalues --- 0.07393 0.08109 0.10290 0.11416 0.12160 Eigenvalues --- 0.12287 0.15344 0.15656 0.15988 0.16000 Eigenvalues --- 0.16003 0.16006 0.16182 0.19675 0.20669 Eigenvalues --- 0.21347 0.22497 0.23275 0.27011 0.29167 Eigenvalues --- 0.31595 0.33806 0.34568 0.35055 0.35236 Eigenvalues --- 0.35969 0.36004 0.36033 0.36129 0.36321 Eigenvalues --- 0.42217 0.46905 0.56653 0.58567 0.78863 Eigenvalues --- 1.13786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-8.84930199D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99900 0.02334 -0.02234 Iteration 1 RMS(Cart)= 0.00537723 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86435 -0.00054 0.00006 -0.00207 -0.00200 2.86235 R2 2.53628 0.00048 -0.00017 0.00107 0.00090 2.53719 R3 2.04010 -0.00006 0.00001 -0.00021 -0.00020 2.03990 R4 2.88305 0.00066 0.00025 0.00188 0.00214 2.88519 R5 2.09615 -0.00030 0.00010 -0.00060 -0.00050 2.09564 R6 2.72506 0.00060 0.00009 0.00176 0.00185 2.72691 R7 2.80506 -0.00009 -0.00006 -0.00047 -0.00053 2.80453 R8 2.52089 -0.00092 0.00015 -0.00172 -0.00157 2.51931 R9 2.85518 -0.00053 0.00019 -0.00183 -0.00164 2.85353 R10 2.52406 -0.00062 0.00005 -0.00089 -0.00084 2.52321 R11 2.82243 -0.00016 -0.00005 -0.00036 -0.00041 2.82202 R12 2.08866 -0.00031 -0.00006 -0.00113 -0.00120 2.08747 R13 3.54580 0.00033 -0.00029 0.00229 0.00201 3.54781 R14 2.04582 0.00018 -0.00006 0.00043 0.00037 2.04619 R15 2.04292 -0.00005 0.00001 -0.00016 -0.00016 2.04276 R16 2.04465 -0.00002 0.00001 -0.00006 -0.00006 2.04459 R17 2.04059 0.00000 0.00000 0.00000 -0.00001 2.04058 R18 2.04237 -0.00006 0.00000 -0.00017 -0.00017 2.04221 R19 2.75252 -0.00069 0.00004 -0.00056 -0.00052 2.75199 R20 3.22160 -0.00042 -0.00016 -0.00225 -0.00241 3.21919 A1 2.00674 -0.00018 -0.00007 -0.00040 -0.00048 2.00626 A2 2.07724 0.00004 -0.00001 -0.00040 -0.00041 2.07683 A3 2.19881 0.00015 0.00008 0.00095 0.00102 2.19983 A4 1.89456 0.00008 0.00013 0.00215 0.00228 1.89685 A5 2.00228 -0.00012 0.00003 -0.00060 -0.00057 2.00170 A6 1.86524 0.00005 -0.00021 -0.00139 -0.00160 1.86364 A7 1.99407 0.00017 0.00000 0.00059 0.00059 1.99466 A8 1.89519 -0.00023 0.00001 -0.00196 -0.00196 1.89323 A9 1.80368 0.00003 0.00002 0.00078 0.00080 1.80448 A10 1.96078 -0.00007 -0.00004 0.00036 0.00031 1.96108 A11 2.12972 0.00022 0.00007 0.00049 0.00056 2.13029 A12 2.19268 -0.00015 -0.00002 -0.00086 -0.00089 2.19180 A13 1.96082 0.00012 -0.00003 0.00011 0.00008 1.96090 A14 2.18118 0.00019 0.00010 0.00162 0.00172 2.18290 A15 2.14108 -0.00030 -0.00007 -0.00170 -0.00177 2.13931 A16 1.92336 0.00005 -0.00006 -0.00086 -0.00092 1.92244 A17 1.97030 -0.00002 0.00009 0.00095 0.00104 1.97134 A18 1.81576 0.00008 -0.00011 0.00001 -0.00010 1.81566 A19 1.98719 0.00007 -0.00013 0.00088 0.00075 1.98793 A20 1.82980 -0.00013 0.00024 0.00028 0.00051 1.83031 A21 1.92436 -0.00005 -0.00002 -0.00141 -0.00143 1.92294 A22 2.02547 0.00015 0.00009 0.00079 0.00088 2.02635 A23 2.18636 -0.00005 0.00001 0.00005 0.00006 2.18642 A24 2.07132 -0.00010 -0.00011 -0.00082 -0.00092 2.07039 A25 2.15675 -0.00005 0.00003 -0.00023 -0.00020 2.15655 A26 2.15391 -0.00004 0.00001 -0.00031 -0.00031 2.15360 A27 1.97249 0.00009 -0.00004 0.00052 0.00048 1.97297 A28 2.15769 -0.00002 -0.00001 -0.00018 -0.00019 2.15750 A29 2.15382 -0.00001 0.00002 0.00006 0.00007 2.15389 A30 1.97156 0.00003 0.00000 0.00010 0.00010 1.97166 A31 1.87432 -0.00050 -0.00023 -0.00293 -0.00315 1.87116 A32 1.69103 0.00006 0.00001 0.00014 0.00014 1.69117 A33 1.93729 0.00015 0.00005 0.00114 0.00119 1.93849 A34 2.03403 0.00003 0.00002 0.00044 0.00045 2.03448 D1 -0.93532 0.00025 -0.00007 0.00535 0.00528 -0.93004 D2 3.09361 0.00005 -0.00020 0.00316 0.00295 3.09656 D3 1.10569 0.00004 -0.00011 0.00341 0.00330 1.10900 D4 2.23452 0.00015 0.00005 0.00017 0.00022 2.23475 D5 -0.01973 -0.00005 -0.00008 -0.00202 -0.00210 -0.02183 D6 -2.00764 -0.00005 0.00001 -0.00176 -0.00175 -2.00940 D7 0.04118 -0.00010 0.00023 -0.00445 -0.00423 0.03695 D8 -3.11044 -0.00001 0.00003 -0.00201 -0.00198 -3.11242 D9 -3.13095 0.00001 0.00010 0.00111 0.00121 -3.12974 D10 0.00061 0.00010 -0.00011 0.00356 0.00346 0.00407 D11 0.88763 -0.00001 -0.00043 -0.00417 -0.00461 0.88302 D12 -2.25576 0.00000 -0.00106 -0.00796 -0.00903 -2.26479 D13 -3.13673 0.00003 -0.00029 -0.00267 -0.00295 -3.13968 D14 0.00306 0.00004 -0.00091 -0.00645 -0.00737 -0.00431 D15 -1.13409 0.00001 -0.00026 -0.00264 -0.00289 -1.13698 D16 2.00570 0.00002 -0.00088 -0.00643 -0.00731 1.99839 D17 -1.04181 0.00000 -0.00075 -0.00192 -0.00267 -1.04448 D18 0.99880 0.00000 -0.00071 -0.00113 -0.00184 0.99696 D19 3.12247 0.00010 -0.00069 -0.00098 -0.00167 3.12079 D20 -0.00959 0.00005 0.00064 0.00402 0.00466 -0.00493 D21 3.11756 0.00006 0.00044 0.00599 0.00643 3.12399 D22 3.13389 0.00004 0.00130 0.00797 0.00926 -3.14004 D23 -0.02215 0.00005 0.00109 0.00994 0.01103 -0.01112 D24 -0.00939 -0.00005 0.00032 0.00197 0.00229 -0.00711 D25 -3.14132 0.00010 0.00029 0.00508 0.00537 -3.13595 D26 3.13015 -0.00004 -0.00040 -0.00234 -0.00273 3.12741 D27 -0.00178 0.00011 -0.00042 0.00077 0.00035 -0.00143 D28 -0.86863 0.00008 -0.00042 -0.00247 -0.00289 -0.87152 D29 -3.11219 -0.00004 -0.00026 -0.00371 -0.00397 -3.11617 D30 1.08471 -0.00001 -0.00022 -0.00251 -0.00274 1.08198 D31 2.28703 0.00006 -0.00022 -0.00442 -0.00464 2.28239 D32 0.04346 -0.00005 -0.00006 -0.00566 -0.00573 0.03774 D33 -2.04282 -0.00003 -0.00003 -0.00446 -0.00449 -2.04731 D34 -3.13431 0.00008 0.00013 0.00318 0.00331 -3.13100 D35 -0.01046 0.00003 0.00016 0.00204 0.00220 -0.00826 D36 -0.00859 0.00009 -0.00009 0.00536 0.00527 -0.00332 D37 3.11526 0.00004 -0.00007 0.00423 0.00416 3.11942 D38 0.88185 0.00010 -0.00003 0.00346 0.00343 0.88528 D39 -2.25040 0.00002 0.00015 0.00118 0.00133 -2.24907 D40 3.11617 0.00017 -0.00007 0.00474 0.00467 3.12085 D41 -0.01609 0.00008 0.00012 0.00246 0.00258 -0.01351 D42 -1.06239 0.00005 0.00000 0.00368 0.00368 -1.05870 D43 2.08854 -0.00003 0.00018 0.00140 0.00159 2.09013 D44 0.91936 0.00003 -0.00065 -0.00052 -0.00116 0.91819 D45 -1.08057 -0.00002 -0.00064 -0.00101 -0.00164 -1.08221 D46 2.93958 0.00006 -0.00066 -0.00135 -0.00202 2.93756 D47 0.93965 0.00001 -0.00066 -0.00184 -0.00250 0.93715 D48 -1.19786 0.00003 -0.00068 -0.00091 -0.00160 -1.19946 D49 3.08540 -0.00002 -0.00068 -0.00140 -0.00208 3.08332 D50 0.06190 -0.00020 0.00096 0.00107 0.00203 0.06393 D51 -1.88666 0.00028 0.00119 0.00393 0.00512 -1.88154 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.024361 0.001800 NO RMS Displacement 0.005377 0.001200 NO Predicted change in Energy=-1.076585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657382 0.908172 -0.086791 2 6 0 -0.522615 1.386486 -0.968721 3 6 0 0.800481 0.959144 -0.337976 4 6 0 0.819636 -0.483107 0.011421 5 6 0 -0.476697 -1.175326 -0.335753 6 6 0 -1.633811 -0.401996 0.205676 7 1 0 1.758336 2.860165 -0.426649 8 1 0 -2.408727 1.615996 0.228986 9 1 0 -0.570908 2.459544 -1.244435 10 6 0 1.803255 1.816778 -0.147636 11 6 0 1.854581 -1.126692 0.556875 12 1 0 -0.482593 -2.244020 -0.056310 13 1 0 -2.374387 -0.923678 0.798838 14 1 0 1.846113 -2.180319 0.793160 15 1 0 2.795047 -0.649250 0.792378 16 1 0 2.751142 1.536477 0.292315 17 16 0 -0.605138 -0.992727 -2.199851 18 8 0 0.642447 -1.484277 -2.767915 19 8 0 -0.665305 0.709368 -2.234996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514689 0.000000 3 C 2.471190 1.526775 0.000000 4 C 2.842696 2.501538 1.484094 0.000000 5 C 2.407688 2.639249 2.487398 1.510025 0.000000 6 C 1.342621 2.410940 2.841484 2.462461 1.493351 7 H 3.948786 2.769171 2.130547 3.500076 4.613981 8 H 1.079467 2.246017 3.324441 3.856928 3.441387 9 H 2.219757 1.108966 2.225663 3.488551 3.747914 10 C 3.578446 2.503798 1.333162 2.506447 3.766465 11 C 4.109606 3.780815 2.502518 1.335227 2.496799 12 H 3.364130 3.743617 3.462062 2.191165 1.104640 13 H 2.157338 3.448214 3.862272 3.319022 2.225275 14 H 4.752638 4.630032 3.497005 2.131971 2.771263 15 H 4.798190 4.272303 2.800523 2.130668 3.500535 16 H 4.469180 3.511438 2.129709 2.808618 4.262310 17 S 3.030785 2.680139 3.041734 2.679444 1.877419 18 O 4.266316 3.582702 3.449622 2.959468 2.695061 19 O 2.374558 1.443018 2.410311 2.945070 2.682307 6 7 8 9 10 6 C 0.000000 7 H 4.748493 0.000000 8 H 2.161788 4.397979 0.000000 9 H 3.379496 2.500929 2.502023 0.000000 10 C 4.106240 1.080982 4.233550 2.693096 0.000000 11 C 3.580139 4.107506 5.079925 4.689222 3.027042 12 H 2.187920 5.586736 4.323321 4.852109 4.660850 13 H 1.082796 5.735737 2.603047 4.344387 5.085136 14 H 3.951890 5.186725 5.730092 5.614456 4.106546 15 H 4.474387 3.857045 5.703333 5.014266 2.819321 16 H 4.795101 1.804085 5.160870 3.774874 1.081950 17 S 2.682106 4.855413 3.994699 3.582202 4.231461 18 O 3.898067 5.059734 5.282307 4.398517 4.371533 19 O 2.851318 3.710805 3.151618 2.013265 3.417194 11 12 13 14 15 11 C 0.000000 12 H 2.662104 0.000000 13 H 4.240746 2.460379 0.000000 14 H 1.079830 2.479623 4.403612 0.000000 15 H 1.080690 3.742524 5.176717 1.801291 0.000000 16 H 2.822460 4.987057 5.707887 3.858043 2.242631 17 S 3.696985 2.485059 3.482405 4.046865 4.542320 18 O 3.556876 3.032446 4.705028 3.822898 4.243424 19 O 4.185150 3.674583 3.846030 4.881315 4.794254 16 17 18 19 16 H 0.000000 17 S 4.885937 0.000000 18 O 4.789213 1.456292 0.000000 19 O 4.329378 1.703521 2.608888 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140879 -1.912730 0.859481 2 6 0 -0.460157 -1.402911 -0.530637 3 6 0 -1.376790 -0.188148 -0.407451 4 6 0 -0.850946 0.821767 0.544439 5 6 0 0.459332 0.398902 1.164547 6 6 0 0.349355 -0.989858 1.702457 7 1 0 -2.856368 -0.835200 -1.797200 8 1 0 -0.297806 -2.957163 1.082602 9 1 0 -0.822314 -2.177870 -1.236388 10 6 0 -2.510092 -0.083583 -1.101724 11 6 0 -1.438227 1.986606 0.829184 12 1 0 0.847004 1.132068 1.894210 13 1 0 0.656934 -1.176440 2.723745 14 1 0 -1.029394 2.709205 1.519647 15 1 0 -2.365264 2.311431 0.378650 16 1 0 -3.172770 0.769073 -1.035020 17 16 0 1.629948 0.258348 -0.296482 18 8 0 1.557976 1.515102 -1.028722 19 8 0 0.788429 -0.976219 -1.114818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571173 1.1207823 0.9693964 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8473619583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000052 0.000096 -0.003091 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323545598824E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059354 0.000005742 0.000133654 2 6 -0.000142735 0.000368044 0.000405533 3 6 0.000031534 -0.000108554 -0.000407271 4 6 -0.000112140 -0.000076435 0.000052641 5 6 -0.000032654 -0.000042266 0.000417726 6 6 0.000168619 0.000020378 -0.000114330 7 1 -0.000005836 0.000050966 0.000006279 8 1 -0.000072185 -0.000094676 -0.000043709 9 1 -0.000006528 -0.000262206 -0.000023367 10 6 0.000100366 0.000153001 0.000110974 11 6 0.000093323 0.000036737 0.000074994 12 1 -0.000027134 -0.000021652 -0.000120329 13 1 -0.000104288 0.000003138 0.000055824 14 1 0.000008692 -0.000027137 0.000007662 15 1 0.000014472 -0.000006896 0.000004632 16 1 0.000052250 -0.000014250 0.000009668 17 16 0.000204143 0.000329193 -0.000469254 18 8 -0.000291999 -0.000020767 0.000227891 19 8 0.000062750 -0.000292361 -0.000329219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469254 RMS 0.000170135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332037 RMS 0.000083595 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.13D-05 DEPred=-1.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 3.8923D+00 9.4450D-02 Trust test= 1.05D+00 RLast= 3.15D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00264 0.00742 0.00925 0.01198 0.01694 Eigenvalues --- 0.02010 0.02086 0.02604 0.02845 0.02861 Eigenvalues --- 0.02993 0.04649 0.04825 0.05380 0.06759 Eigenvalues --- 0.07305 0.08104 0.10346 0.11354 0.11628 Eigenvalues --- 0.12289 0.15389 0.15967 0.15992 0.16000 Eigenvalues --- 0.16000 0.16088 0.16351 0.18777 0.20676 Eigenvalues --- 0.20974 0.22746 0.23468 0.26929 0.29227 Eigenvalues --- 0.31508 0.33840 0.34428 0.35059 0.35250 Eigenvalues --- 0.35950 0.35994 0.36050 0.36170 0.36238 Eigenvalues --- 0.41155 0.47241 0.57174 0.60241 0.83099 Eigenvalues --- 1.12510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.64932137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07493 -0.03781 -0.04880 0.01168 Iteration 1 RMS(Cart)= 0.00248412 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86235 0.00003 -0.00012 0.00001 -0.00010 2.86224 R2 2.53719 -0.00008 0.00009 -0.00034 -0.00025 2.53693 R3 2.03990 -0.00002 -0.00005 -0.00011 -0.00016 2.03973 R4 2.88519 0.00005 -0.00018 0.00025 0.00006 2.88525 R5 2.09564 -0.00025 -0.00007 -0.00068 -0.00075 2.09489 R6 2.72691 0.00032 0.00010 0.00095 0.00105 2.72796 R7 2.80453 0.00013 -0.00003 0.00046 0.00043 2.80496 R8 2.51931 0.00025 -0.00026 0.00025 -0.00001 2.51930 R9 2.85353 0.00007 -0.00026 0.00009 -0.00017 2.85337 R10 2.52321 0.00012 -0.00010 0.00009 -0.00001 2.52320 R11 2.82202 -0.00008 0.00007 -0.00032 -0.00026 2.82177 R12 2.08747 -0.00001 -0.00004 -0.00030 -0.00033 2.08713 R13 3.54781 0.00026 0.00072 0.00185 0.00257 3.55037 R14 2.04619 0.00010 0.00006 0.00032 0.00038 2.04656 R15 2.04276 0.00005 -0.00002 0.00011 0.00009 2.04285 R16 2.04459 0.00005 -0.00001 0.00014 0.00013 2.04472 R17 2.04058 0.00003 0.00000 0.00007 0.00006 2.04064 R18 2.04221 0.00001 -0.00002 -0.00001 -0.00003 2.04218 R19 2.75199 -0.00033 -0.00009 -0.00046 -0.00055 2.75144 R20 3.21919 -0.00021 -0.00026 -0.00129 -0.00155 3.21764 A1 2.00626 0.00000 0.00002 0.00032 0.00033 2.00659 A2 2.07683 0.00008 -0.00006 0.00004 -0.00002 2.07681 A3 2.19983 -0.00008 0.00005 -0.00046 -0.00041 2.19942 A4 1.89685 0.00002 0.00013 0.00111 0.00123 1.89808 A5 2.00170 0.00003 -0.00006 0.00014 0.00008 2.00178 A6 1.86364 0.00004 -0.00010 0.00059 0.00050 1.86414 A7 1.99466 0.00001 -0.00004 0.00045 0.00041 1.99507 A8 1.89323 -0.00005 -0.00011 -0.00165 -0.00176 1.89147 A9 1.80448 -0.00005 0.00017 -0.00089 -0.00072 1.80376 A10 1.96108 -0.00002 0.00013 -0.00007 0.00006 1.96114 A11 2.13029 0.00000 -0.00001 0.00027 0.00026 2.13055 A12 2.19180 0.00002 -0.00012 -0.00019 -0.00030 2.19149 A13 1.96090 -0.00004 -0.00003 0.00006 0.00003 1.96093 A14 2.18290 -0.00006 0.00014 -0.00001 0.00013 2.18303 A15 2.13931 0.00010 -0.00010 -0.00005 -0.00015 2.13916 A16 1.92244 0.00002 -0.00014 -0.00014 -0.00028 1.92217 A17 1.97134 0.00004 0.00009 0.00090 0.00100 1.97234 A18 1.81566 -0.00004 0.00003 -0.00002 0.00002 1.81568 A19 1.98793 0.00000 0.00020 0.00058 0.00078 1.98871 A20 1.83031 -0.00001 0.00002 -0.00067 -0.00065 1.82966 A21 1.92294 -0.00003 -0.00024 -0.00085 -0.00109 1.92185 A22 2.02635 0.00005 -0.00001 0.00007 0.00006 2.02641 A23 2.18642 -0.00009 0.00002 -0.00027 -0.00025 2.18617 A24 2.07039 0.00004 0.00000 0.00020 0.00020 2.07059 A25 2.15655 0.00000 -0.00003 0.00001 -0.00002 2.15653 A26 2.15360 0.00000 -0.00003 -0.00004 -0.00008 2.15352 A27 1.97297 0.00000 0.00006 0.00003 0.00009 1.97307 A28 2.15750 0.00000 -0.00001 -0.00002 -0.00003 2.15747 A29 2.15389 0.00001 0.00001 0.00010 0.00011 2.15400 A30 1.97166 -0.00001 0.00000 -0.00008 -0.00008 1.97158 A31 1.87116 -0.00018 0.00013 -0.00153 -0.00140 1.86977 A32 1.69117 0.00005 -0.00010 0.00078 0.00069 1.69186 A33 1.93849 0.00012 0.00013 0.00128 0.00141 1.93990 A34 2.03448 -0.00004 0.00012 -0.00059 -0.00047 2.03402 D1 -0.93004 0.00000 0.00037 0.00094 0.00131 -0.92873 D2 3.09656 -0.00005 0.00037 -0.00076 -0.00039 3.09618 D3 1.10900 -0.00003 0.00025 -0.00012 0.00014 1.10914 D4 2.23475 0.00006 0.00012 0.00516 0.00528 2.24003 D5 -0.02183 0.00001 0.00012 0.00346 0.00358 -0.01825 D6 -2.00940 0.00003 0.00000 0.00411 0.00411 -2.00529 D7 0.03695 0.00001 -0.00025 0.00047 0.00022 0.03717 D8 -3.11242 0.00004 -0.00020 0.00107 0.00087 -3.11155 D9 -3.12974 -0.00005 0.00002 -0.00409 -0.00407 -3.13381 D10 0.00407 -0.00002 0.00007 -0.00348 -0.00341 0.00066 D11 0.88302 -0.00005 -0.00046 -0.00355 -0.00401 0.87901 D12 -2.26479 0.00001 -0.00066 -0.00112 -0.00178 -2.26657 D13 -3.13968 0.00001 -0.00047 -0.00204 -0.00251 3.14100 D14 -0.00431 0.00007 -0.00067 0.00039 -0.00028 -0.00458 D15 -1.13698 -0.00009 -0.00035 -0.00396 -0.00431 -1.14129 D16 1.99839 -0.00002 -0.00056 -0.00153 -0.00208 1.99631 D17 -1.04448 0.00007 -0.00025 0.00099 0.00074 -1.04373 D18 0.99696 0.00010 -0.00021 0.00177 0.00155 0.99851 D19 3.12079 0.00005 -0.00022 0.00101 0.00078 3.12158 D20 -0.00493 0.00003 0.00054 0.00388 0.00442 -0.00051 D21 3.12399 0.00004 0.00091 0.00383 0.00475 3.12874 D22 -3.14004 -0.00004 0.00075 0.00134 0.00209 -3.13794 D23 -0.01112 -0.00003 0.00113 0.00129 0.00242 -0.00870 D24 -0.00711 -0.00002 0.00034 -0.00073 -0.00039 -0.00750 D25 -3.13595 -0.00003 0.00026 -0.00045 -0.00020 -3.13614 D26 3.12741 0.00005 0.00011 0.00204 0.00215 3.12956 D27 -0.00143 0.00005 0.00002 0.00232 0.00234 0.00091 D28 -0.87152 0.00000 -0.00040 -0.00225 -0.00266 -0.87417 D29 -3.11617 -0.00005 -0.00064 -0.00365 -0.00428 -3.12045 D30 1.08198 -0.00002 -0.00042 -0.00308 -0.00351 1.07847 D31 2.28239 0.00000 -0.00077 -0.00220 -0.00297 2.27941 D32 0.03774 -0.00005 -0.00101 -0.00360 -0.00460 0.03313 D33 -2.04731 -0.00002 -0.00079 -0.00303 -0.00382 -2.05113 D34 -3.13100 0.00000 0.00036 0.00100 0.00136 -3.12964 D35 -0.00826 0.00000 0.00034 0.00086 0.00120 -0.00706 D36 -0.00332 0.00000 0.00077 0.00095 0.00172 -0.00160 D37 3.11942 0.00000 0.00075 0.00081 0.00156 3.12098 D38 0.88528 0.00000 0.00026 -0.00020 0.00006 0.88534 D39 -2.24907 -0.00003 0.00021 -0.00076 -0.00055 -2.24962 D40 3.12085 0.00008 0.00044 0.00138 0.00182 3.12266 D41 -0.01351 0.00005 0.00039 0.00082 0.00121 -0.01230 D42 -1.05870 0.00003 0.00027 0.00021 0.00048 -1.05823 D43 2.09013 0.00000 0.00023 -0.00035 -0.00013 2.09000 D44 0.91819 0.00008 0.00008 0.00205 0.00213 0.92032 D45 -1.08221 -0.00002 -0.00006 0.00077 0.00072 -1.08150 D46 2.93756 0.00009 -0.00005 0.00162 0.00157 2.93913 D47 0.93715 -0.00001 -0.00019 0.00034 0.00015 0.93731 D48 -1.19946 0.00006 0.00007 0.00143 0.00150 -1.19795 D49 3.08332 -0.00004 -0.00007 0.00015 0.00009 3.08341 D50 0.06393 -0.00004 0.00020 -0.00088 -0.00068 0.06325 D51 -1.88154 0.00010 0.00006 0.00009 0.00015 -1.88139 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009875 0.001800 NO RMS Displacement 0.002484 0.001200 NO Predicted change in Energy=-2.975294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657339 0.907288 -0.085254 2 6 0 -0.523130 1.387150 -0.966967 3 6 0 0.801281 0.959020 -0.339443 4 6 0 0.819734 -0.482985 0.011973 5 6 0 -0.476124 -1.175476 -0.336042 6 6 0 -1.633343 -0.403003 0.206010 7 1 0 1.760106 2.859519 -0.429334 8 1 0 -2.410934 1.613523 0.228417 9 1 0 -0.572203 2.459993 -1.241778 10 6 0 1.804949 1.815964 -0.150762 11 6 0 1.853602 -1.126053 0.560056 12 1 0 -0.481959 -2.244747 -0.059517 13 1 0 -2.374321 -0.925432 0.798377 14 1 0 1.844921 -2.179661 0.796571 15 1 0 2.793402 -0.648350 0.797604 16 1 0 2.753617 1.534787 0.287114 17 16 0 -0.605221 -0.989767 -2.201156 18 8 0 0.641844 -1.482568 -2.768527 19 8 0 -0.665405 0.711540 -2.234727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514634 0.000000 3 C 2.472266 1.526809 0.000000 4 C 2.842217 2.501801 1.484322 0.000000 5 C 2.407503 2.639570 2.487539 1.509936 0.000000 6 C 1.342488 2.411036 2.842537 2.462039 1.493216 7 H 3.950763 2.769493 2.130569 3.500198 4.614176 8 H 1.079381 2.245884 3.327035 3.857384 3.441020 9 H 2.219450 1.108567 2.225666 3.488624 3.747830 10 C 3.580142 2.504001 1.333155 2.506451 3.766475 11 C 4.108236 3.781117 2.502800 1.335221 2.496609 12 H 3.364150 3.743773 3.462540 2.191648 1.104464 13 H 2.157251 3.448389 3.863967 3.319062 2.225439 14 H 4.751073 4.630321 3.497289 2.131974 2.771001 15 H 4.796722 4.272746 2.800904 2.130711 3.500402 16 H 4.470899 3.511636 2.129718 2.808382 4.262051 17 S 3.030315 2.679495 3.040064 2.680533 1.878777 18 O 4.265866 3.583025 3.447785 2.960066 2.694650 19 O 2.375391 1.443574 2.409256 2.946215 2.683591 6 7 8 9 10 6 C 0.000000 7 H 4.750075 0.000000 8 H 2.161371 4.402582 0.000000 9 H 3.379179 2.501870 2.501783 0.000000 10 C 4.107670 1.081028 4.237739 2.693685 0.000000 11 C 3.578678 4.107606 5.079521 4.689442 3.027060 12 H 2.188198 5.587232 4.323204 4.851852 4.661292 13 H 1.082995 5.738172 2.602400 4.344072 5.087476 14 H 3.950139 5.186846 5.729166 5.614601 4.106587 15 H 4.472835 3.857230 5.703083 5.014796 2.819447 16 H 4.796564 1.804239 5.165485 3.775526 1.082020 17 S 2.682494 4.852950 3.992561 3.580830 4.229084 18 O 3.897411 5.057278 5.280806 4.398712 4.368732 19 O 2.852421 3.708957 3.150797 2.012889 3.415451 11 12 13 14 15 11 C 0.000000 12 H 2.662741 0.000000 13 H 4.239384 2.461221 0.000000 14 H 1.079863 2.480220 4.401715 0.000000 15 H 1.080673 3.743144 5.175146 1.801258 0.000000 16 H 2.822161 4.987382 5.710500 3.857771 2.242380 17 S 3.699821 2.485314 3.482966 4.050359 4.545301 18 O 3.560186 3.030278 4.704302 3.826650 4.247636 19 O 4.187237 3.674891 3.847049 4.883600 4.796632 16 17 18 19 16 H 0.000000 17 S 4.883303 0.000000 18 O 4.785494 1.456000 0.000000 19 O 4.327485 1.702702 2.609206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135099 -1.911648 0.862547 2 6 0 -0.455787 -1.405244 -0.528434 3 6 0 -1.374945 -0.191946 -0.409264 4 6 0 -0.854291 0.819574 0.544129 5 6 0 0.457414 0.402159 1.164695 6 6 0 0.351953 -0.986155 1.704281 7 1 0 -2.850787 -0.843803 -1.800773 8 1 0 -0.285139 -2.956872 1.086287 9 1 0 -0.814801 -2.182304 -1.232855 10 6 0 -2.507183 -0.090505 -1.105720 11 6 0 -1.447142 1.981306 0.829999 12 1 0 0.844179 1.137663 1.892216 13 1 0 0.660576 -1.170800 2.725817 14 1 0 -1.041329 2.705541 1.520581 15 1 0 -2.376050 2.301921 0.380344 16 1 0 -3.171490 0.761163 -1.041490 17 16 0 1.628928 0.262176 -0.297413 18 8 0 1.553645 1.518724 -1.029091 19 8 0 0.791664 -0.975294 -1.114024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565602 1.1204394 0.9698966 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8400527266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000402 0.000252 -0.001571 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323577171704E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007533 0.000101914 -0.000206524 2 6 0.000050905 0.000158900 0.000234141 3 6 -0.000140142 -0.000152610 -0.000000521 4 6 -0.000100546 -0.000063718 -0.000117757 5 6 -0.000118077 0.000130481 0.000098946 6 6 0.000139311 -0.000221504 -0.000016526 7 1 0.000008396 0.000021712 -0.000010284 8 1 -0.000020253 0.000001870 0.000080528 9 1 0.000001757 -0.000064830 -0.000004600 10 6 0.000117415 0.000162733 0.000060543 11 6 0.000115874 0.000040748 0.000050779 12 1 0.000003020 -0.000027253 -0.000054393 13 1 -0.000033645 0.000029815 0.000018362 14 1 -0.000011965 -0.000003108 0.000040115 15 1 0.000022557 -0.000005953 -0.000017630 16 1 0.000024400 0.000000066 -0.000004307 17 16 0.000068727 0.000116207 -0.000111544 18 8 -0.000071650 -0.000072053 0.000071621 19 8 -0.000063616 -0.000153419 -0.000110950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234141 RMS 0.000092235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238192 RMS 0.000046474 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -3.16D-06 DEPred=-2.98D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 3.8923D+00 5.4968D-02 Trust test= 1.06D+00 RLast= 1.83D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00282 0.00821 0.00905 0.01157 0.01741 Eigenvalues --- 0.01893 0.02076 0.02705 0.02852 0.02887 Eigenvalues --- 0.03004 0.04509 0.04674 0.05558 0.06826 Eigenvalues --- 0.07090 0.08044 0.10229 0.10749 0.11618 Eigenvalues --- 0.12286 0.15412 0.15875 0.15957 0.16000 Eigenvalues --- 0.16006 0.16017 0.16294 0.18081 0.20746 Eigenvalues --- 0.21365 0.22831 0.23539 0.26730 0.29765 Eigenvalues --- 0.31807 0.33826 0.34119 0.34932 0.35217 Eigenvalues --- 0.35907 0.35989 0.36035 0.36112 0.36179 Eigenvalues --- 0.40309 0.47568 0.57175 0.60685 0.84877 Eigenvalues --- 1.12233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.65516149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07178 -0.00978 -0.09076 0.01321 0.01555 Iteration 1 RMS(Cart)= 0.00092038 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 -0.00007 -0.00023 -0.00009 -0.00031 2.86193 R2 2.53693 0.00009 0.00021 -0.00024 -0.00003 2.53690 R3 2.03973 0.00004 0.00000 0.00001 0.00001 2.03974 R4 2.88525 -0.00002 0.00013 -0.00029 -0.00016 2.88509 R5 2.09489 -0.00006 -0.00017 -0.00024 -0.00041 2.09448 R6 2.72796 0.00017 0.00012 0.00056 0.00068 2.72864 R7 2.80496 0.00002 0.00005 0.00008 0.00013 2.80510 R8 2.51930 0.00024 -0.00015 0.00031 0.00016 2.51946 R9 2.85337 0.00006 -0.00022 0.00019 -0.00002 2.85334 R10 2.52320 0.00011 -0.00007 0.00013 0.00005 2.52326 R11 2.82177 -0.00013 -0.00006 -0.00021 -0.00028 2.82149 R12 2.08713 0.00001 -0.00007 0.00006 -0.00002 2.08712 R13 3.55037 0.00003 0.00017 0.00049 0.00067 3.55104 R14 2.04656 0.00002 0.00009 0.00008 0.00017 2.04674 R15 2.04285 0.00002 0.00000 0.00006 0.00006 2.04291 R16 2.04472 0.00002 0.00000 0.00006 0.00007 2.04479 R17 2.04064 0.00001 0.00001 0.00003 0.00004 2.04068 R18 2.04218 0.00001 -0.00001 0.00002 0.00001 2.04219 R19 2.75144 -0.00006 -0.00007 -0.00012 -0.00020 2.75124 R20 3.21764 -0.00005 -0.00002 -0.00057 -0.00058 3.21706 A1 2.00659 -0.00001 0.00003 0.00006 0.00009 2.00669 A2 2.07681 0.00005 0.00001 0.00038 0.00039 2.07720 A3 2.19942 -0.00004 -0.00003 -0.00038 -0.00041 2.19901 A4 1.89808 0.00002 0.00012 0.00015 0.00027 1.89835 A5 2.00178 0.00001 -0.00005 0.00017 0.00012 2.00190 A6 1.86414 -0.00003 0.00015 -0.00024 -0.00008 1.86406 A7 1.99507 -0.00001 0.00014 0.00000 0.00013 1.99520 A8 1.89147 0.00000 -0.00028 -0.00001 -0.00029 1.89118 A9 1.80376 0.00001 -0.00011 -0.00011 -0.00023 1.80353 A10 1.96114 0.00000 -0.00002 -0.00002 -0.00002 1.96111 A11 2.13055 -0.00004 0.00002 -0.00010 -0.00009 2.13046 A12 2.19149 0.00005 -0.00001 0.00012 0.00011 2.19160 A13 1.96093 -0.00001 0.00007 -0.00006 0.00001 1.96094 A14 2.18303 -0.00011 0.00000 -0.00034 -0.00034 2.18269 A15 2.13916 0.00012 -0.00006 0.00042 0.00036 2.13951 A16 1.92217 0.00001 0.00005 -0.00002 0.00003 1.92220 A17 1.97234 0.00002 0.00002 0.00021 0.00023 1.97257 A18 1.81568 0.00001 0.00008 0.00004 0.00012 1.81580 A19 1.98871 0.00000 0.00013 0.00038 0.00051 1.98922 A20 1.82966 0.00001 -0.00026 0.00001 -0.00025 1.82942 A21 1.92185 -0.00004 -0.00005 -0.00069 -0.00073 1.92111 A22 2.02641 0.00001 0.00002 0.00003 0.00005 2.02646 A23 2.18617 -0.00005 -0.00004 -0.00038 -0.00042 2.18575 A24 2.07059 0.00004 0.00002 0.00035 0.00037 2.07096 A25 2.15653 0.00000 -0.00004 0.00002 -0.00002 2.15651 A26 2.15352 0.00001 -0.00002 0.00002 -0.00001 2.15352 A27 1.97307 -0.00001 0.00006 -0.00004 0.00002 1.97308 A28 2.15747 0.00000 0.00000 -0.00003 -0.00003 2.15744 A29 2.15400 0.00001 -0.00001 0.00007 0.00006 2.15407 A30 1.97158 -0.00001 0.00001 -0.00004 -0.00003 1.97155 A31 1.86977 -0.00008 -0.00034 -0.00046 -0.00080 1.86896 A32 1.69186 0.00000 0.00013 -0.00013 0.00001 1.69187 A33 1.93990 0.00007 0.00009 0.00119 0.00128 1.94118 A34 2.03402 0.00000 -0.00010 0.00021 0.00012 2.03414 D1 -0.92873 0.00001 0.00052 0.00048 0.00100 -0.92773 D2 3.09618 0.00000 0.00026 0.00022 0.00048 3.09666 D3 1.10914 0.00000 0.00033 0.00042 0.00076 1.10989 D4 2.24003 -0.00002 0.00025 -0.00193 -0.00168 2.23835 D5 -0.01825 -0.00003 0.00000 -0.00219 -0.00220 -0.02044 D6 -2.00529 -0.00003 0.00006 -0.00199 -0.00193 -2.00721 D7 0.03717 -0.00002 -0.00056 -0.00082 -0.00137 0.03580 D8 -3.11155 -0.00002 -0.00005 -0.00076 -0.00081 -3.11236 D9 -3.13381 0.00001 -0.00027 0.00181 0.00154 -3.13227 D10 0.00066 0.00002 0.00024 0.00186 0.00210 0.00276 D11 0.87901 -0.00001 0.00000 0.00016 0.00017 0.87918 D12 -2.26657 0.00000 0.00049 0.00019 0.00068 -2.26589 D13 3.14100 0.00001 0.00016 0.00051 0.00067 -3.14152 D14 -0.00458 0.00002 0.00064 0.00054 0.00118 -0.00340 D15 -1.14129 0.00002 -0.00009 0.00037 0.00027 -1.14102 D16 1.99631 0.00003 0.00039 0.00039 0.00079 1.99710 D17 -1.04373 0.00000 0.00077 0.00034 0.00111 -1.04263 D18 0.99851 0.00001 0.00085 0.00038 0.00123 0.99974 D19 3.12158 0.00001 0.00081 0.00031 0.00112 3.12270 D20 -0.00051 -0.00001 -0.00026 -0.00049 -0.00075 -0.00125 D21 3.12874 0.00001 -0.00010 0.00122 0.00112 3.12986 D22 -3.13794 -0.00001 -0.00077 -0.00051 -0.00128 -3.13922 D23 -0.00870 0.00001 -0.00061 0.00120 0.00059 -0.00811 D24 -0.00750 -0.00001 -0.00038 0.00014 -0.00024 -0.00774 D25 -3.13614 0.00001 0.00011 0.00039 0.00050 -3.13564 D26 3.12956 0.00000 0.00017 0.00017 0.00034 3.12990 D27 0.00091 0.00001 0.00066 0.00042 0.00109 0.00200 D28 -0.87417 0.00001 0.00024 0.00030 0.00055 -0.87363 D29 -3.12045 -0.00001 0.00001 -0.00037 -0.00035 -3.12081 D30 1.07847 0.00002 0.00000 0.00033 0.00034 1.07881 D31 2.27941 -0.00001 0.00008 -0.00135 -0.00127 2.27814 D32 0.03313 -0.00002 -0.00015 -0.00202 -0.00217 0.03096 D33 -2.05113 0.00001 -0.00016 -0.00132 -0.00148 -2.05261 D34 -3.12964 -0.00004 0.00007 -0.00170 -0.00163 -3.13126 D35 -0.00706 -0.00003 -0.00009 -0.00125 -0.00134 -0.00840 D36 -0.00160 -0.00002 0.00025 0.00018 0.00043 -0.00117 D37 3.12098 -0.00001 0.00009 0.00062 0.00071 3.12169 D38 0.88534 0.00000 0.00025 0.00043 0.00069 0.88603 D39 -2.24962 0.00000 -0.00022 0.00038 0.00017 -2.24946 D40 3.12266 0.00003 0.00043 0.00101 0.00144 3.12410 D41 -0.01230 0.00002 -0.00004 0.00096 0.00092 -0.01138 D42 -1.05823 -0.00001 0.00027 0.00039 0.00066 -1.05757 D43 2.09000 -0.00002 -0.00020 0.00034 0.00014 2.09014 D44 0.92032 0.00006 0.00067 0.00136 0.00203 0.92236 D45 -1.08150 0.00000 0.00061 0.00025 0.00086 -1.08064 D46 2.93913 0.00007 0.00065 0.00136 0.00202 2.94114 D47 0.93731 0.00001 0.00059 0.00025 0.00084 0.93815 D48 -1.19795 0.00005 0.00062 0.00145 0.00207 -1.19588 D49 3.08341 -0.00001 0.00056 0.00034 0.00090 3.08431 D50 0.06325 0.00000 -0.00103 -0.00044 -0.00147 0.06178 D51 -1.88139 0.00006 -0.00075 -0.00020 -0.00095 -1.88234 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004912 0.001800 NO RMS Displacement 0.000920 0.001200 YES Predicted change in Energy=-8.097091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657262 0.907180 -0.085949 2 6 0 -0.522893 1.387219 -0.967073 3 6 0 0.801439 0.959037 -0.339627 4 6 0 0.820054 -0.483200 0.011122 5 6 0 -0.476023 -1.175489 -0.336425 6 6 0 -1.632846 -0.402942 0.205965 7 1 0 1.759549 2.860082 -0.427815 8 1 0 -2.410265 1.613389 0.229221 9 1 0 -0.571995 2.459809 -1.241999 10 6 0 1.804738 1.816323 -0.149938 11 6 0 1.853782 -1.125738 0.560158 12 1 0 -0.481822 -2.244986 -0.060807 13 1 0 -2.373873 -0.924943 0.798813 14 1 0 1.845043 -2.179158 0.797601 15 1 0 2.793414 -0.647773 0.797876 16 1 0 2.753618 1.535077 0.287520 17 16 0 -0.606163 -0.989518 -2.201795 18 8 0 0.639734 -1.485168 -2.768981 19 8 0 -0.664754 0.711538 -2.235248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514467 0.000000 3 C 2.472297 1.526723 0.000000 4 C 2.842478 2.501768 1.484392 0.000000 5 C 2.407401 2.639581 2.487594 1.509923 0.000000 6 C 1.342472 2.410952 2.842253 2.461935 1.493069 7 H 3.950354 2.769416 2.130663 3.500408 4.614322 8 H 1.079386 2.245984 3.326681 3.857229 3.440797 9 H 2.219215 1.108353 2.225514 3.488469 3.747622 10 C 3.579956 2.503938 1.333240 2.506661 3.766641 11 C 4.108242 3.781002 2.502665 1.335249 2.496864 12 H 3.364289 3.743783 3.462696 2.191790 1.104455 13 H 2.157083 3.448271 3.863681 3.319151 2.225618 14 H 4.751031 4.630361 3.497237 2.132000 2.771410 15 H 4.796618 4.272485 2.800664 2.130778 3.500620 16 H 4.470973 3.511608 2.129821 2.808649 4.262283 17 S 3.029700 2.679618 3.040704 2.680943 1.879129 18 O 4.265933 3.584575 3.449934 2.960646 2.694094 19 O 2.375466 1.443932 2.409223 2.945884 2.683658 6 7 8 9 10 6 C 0.000000 7 H 4.749457 0.000000 8 H 2.161136 4.401509 0.000000 9 H 3.378957 2.501841 2.502030 0.000000 10 C 4.107163 1.081060 4.236885 2.693609 0.000000 11 C 3.578333 4.107522 5.078822 4.689170 3.026940 12 H 2.188412 5.587500 4.323200 4.851643 4.661601 13 H 1.083086 5.737265 2.601708 4.343757 5.086792 14 H 3.949771 5.186800 5.728360 5.614451 4.106498 15 H 4.472368 3.856973 5.702148 5.014392 2.819149 16 H 4.796210 1.804305 5.164805 3.775481 1.082055 17 S 2.682435 4.854175 3.992461 3.580536 4.230284 18 O 3.896939 5.061248 5.281360 4.400319 4.372237 19 O 2.852856 3.709488 3.151785 2.012859 3.415766 11 12 13 14 15 11 C 0.000000 12 H 2.663337 0.000000 13 H 4.239145 2.461974 0.000000 14 H 1.079883 2.481028 4.401399 0.000000 15 H 1.080680 3.743741 5.174716 1.801263 0.000000 16 H 2.822052 4.987813 5.710016 3.857620 2.242071 17 S 3.701118 2.485053 3.483191 4.052164 4.546641 18 O 3.561779 3.028105 4.703705 3.828172 4.249946 19 O 4.187231 3.674600 3.847685 4.883992 4.796509 16 17 18 19 16 H 0.000000 17 S 4.884506 0.000000 18 O 4.788798 1.455894 0.000000 19 O 4.327568 1.702393 2.609995 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136747 -1.910586 0.863731 2 6 0 -0.457270 -1.405176 -0.527469 3 6 0 -1.375341 -0.191039 -0.409572 4 6 0 -0.853614 0.821199 0.542582 5 6 0 0.457326 0.402939 1.164164 6 6 0 0.350132 -0.984600 1.704998 7 1 0 -2.852383 -0.843876 -1.799491 8 1 0 -0.288972 -2.955114 1.089260 9 1 0 -0.816539 -2.182397 -1.231243 10 6 0 -2.507959 -0.089830 -1.105605 11 6 0 -1.446391 1.983152 0.827835 12 1 0 0.845210 1.138987 1.890524 13 1 0 0.657869 -1.168958 2.726949 14 1 0 -1.040803 2.707448 1.518517 15 1 0 -2.375089 2.303820 0.377766 16 1 0 -3.171399 0.762653 -1.042649 17 16 0 1.629663 0.259800 -0.297432 18 8 0 1.557601 1.516933 -1.028221 19 8 0 0.790736 -0.976398 -1.113617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570337 1.1199659 0.9694696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8280327767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000387 0.000170 0.000478 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323585459969E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082017 0.000159511 0.000017347 2 6 0.000025814 0.000029868 0.000022555 3 6 -0.000051019 -0.000124539 0.000020874 4 6 -0.000109860 0.000005238 -0.000005650 5 6 -0.000083451 0.000092960 -0.000017353 6 6 0.000027509 -0.000282419 -0.000013010 7 1 0.000003820 0.000002637 0.000006058 8 1 -0.000051453 0.000016202 -0.000003153 9 1 -0.000000261 0.000033992 -0.000025855 10 6 0.000076107 0.000078930 -0.000008713 11 6 0.000069927 0.000015606 0.000023992 12 1 0.000005177 -0.000009122 -0.000005991 13 1 0.000008079 0.000016738 -0.000004257 14 1 -0.000006712 0.000000150 0.000013649 15 1 0.000015220 -0.000006563 -0.000027613 16 1 -0.000005718 0.000009012 0.000009016 17 16 0.000033795 0.000068547 0.000011684 18 8 0.000005239 -0.000051662 0.000002332 19 8 -0.000044229 -0.000055085 -0.000015911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282419 RMS 0.000059281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165561 RMS 0.000028566 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -8.29D-07 DEPred=-8.10D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.77D-03 DXMaxT set to 2.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00286 0.00810 0.01051 0.01181 0.01670 Eigenvalues --- 0.02051 0.02183 0.02696 0.02827 0.02936 Eigenvalues --- 0.03039 0.03923 0.04670 0.05538 0.06728 Eigenvalues --- 0.07091 0.07923 0.09907 0.10736 0.11623 Eigenvalues --- 0.12376 0.15322 0.15751 0.15966 0.16001 Eigenvalues --- 0.16004 0.16011 0.16307 0.18355 0.20759 Eigenvalues --- 0.21273 0.22596 0.23391 0.26446 0.29591 Eigenvalues --- 0.31674 0.33745 0.34194 0.35002 0.35182 Eigenvalues --- 0.35986 0.36002 0.36072 0.36176 0.36587 Eigenvalues --- 0.39583 0.47160 0.57418 0.62203 0.80160 Eigenvalues --- 1.12598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.62622422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02097 0.06410 -0.12490 0.01676 0.02307 Iteration 1 RMS(Cart)= 0.00050264 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 0.00000 0.00002 -0.00008 -0.00006 2.86187 R2 2.53690 0.00017 -0.00002 0.00035 0.00034 2.53724 R3 2.03974 0.00005 0.00001 0.00009 0.00011 2.03985 R4 2.88509 0.00000 0.00005 -0.00006 -0.00001 2.88508 R5 2.09448 0.00004 -0.00006 0.00006 -0.00001 2.09448 R6 2.72864 0.00004 0.00002 0.00025 0.00027 2.72891 R7 2.80510 -0.00001 0.00007 -0.00011 -0.00004 2.80505 R8 2.51946 0.00011 0.00011 0.00001 0.00012 2.51958 R9 2.85334 0.00001 0.00007 -0.00014 -0.00006 2.85328 R10 2.52326 0.00006 0.00004 0.00001 0.00006 2.52331 R11 2.82149 -0.00010 -0.00006 -0.00025 -0.00030 2.82119 R12 2.08712 0.00001 0.00001 -0.00001 -0.00001 2.08711 R13 3.55104 -0.00002 -0.00011 0.00004 -0.00007 3.55097 R14 2.04674 -0.00002 0.00002 -0.00003 -0.00001 2.04673 R15 2.04291 0.00000 0.00002 -0.00002 0.00000 2.04291 R16 2.04479 0.00000 0.00002 -0.00002 -0.00001 2.04478 R17 2.04068 0.00000 0.00001 0.00000 0.00001 2.04070 R18 2.04219 0.00000 0.00001 0.00000 0.00001 2.04220 R19 2.75124 0.00002 -0.00001 -0.00002 -0.00003 2.75121 R20 3.21706 -0.00001 0.00005 -0.00032 -0.00027 3.21679 A1 2.00669 -0.00001 0.00004 -0.00004 0.00000 2.00669 A2 2.07720 0.00002 0.00005 0.00012 0.00016 2.07736 A3 2.19901 0.00000 -0.00009 -0.00010 -0.00019 2.19882 A4 1.89835 -0.00001 0.00001 -0.00009 -0.00008 1.89826 A5 2.00190 0.00001 0.00003 0.00012 0.00015 2.00205 A6 1.86406 0.00000 0.00016 -0.00021 -0.00005 1.86401 A7 1.99520 0.00001 0.00007 0.00012 0.00018 1.99539 A8 1.89118 -0.00001 -0.00010 0.00003 -0.00007 1.89111 A9 1.80353 0.00000 -0.00018 0.00001 -0.00017 1.80336 A10 1.96111 0.00000 -0.00006 0.00006 0.00001 1.96112 A11 2.13046 -0.00003 0.00001 -0.00015 -0.00014 2.13032 A12 2.19160 0.00003 0.00005 0.00009 0.00014 2.19174 A13 1.96094 0.00002 0.00003 0.00003 0.00006 1.96100 A14 2.18269 -0.00007 -0.00010 -0.00018 -0.00028 2.18240 A15 2.13951 0.00005 0.00007 0.00015 0.00022 2.13973 A16 1.92220 0.00001 0.00008 -0.00001 0.00007 1.92227 A17 1.97257 0.00001 0.00001 0.00003 0.00003 1.97260 A18 1.81580 -0.00002 0.00002 -0.00005 -0.00003 1.81577 A19 1.98922 -0.00002 0.00000 0.00017 0.00016 1.98938 A20 1.82942 0.00002 -0.00015 0.00015 0.00001 1.82942 A21 1.92111 -0.00001 0.00004 -0.00031 -0.00028 1.92083 A22 2.02646 -0.00002 -0.00001 -0.00003 -0.00004 2.02642 A23 2.18575 0.00000 -0.00004 -0.00010 -0.00015 2.18560 A24 2.07096 0.00002 0.00005 0.00013 0.00019 2.07115 A25 2.15651 0.00000 0.00000 0.00000 0.00000 2.15651 A26 2.15352 0.00000 0.00001 0.00000 0.00001 2.15353 A27 1.97308 -0.00001 -0.00001 0.00001 -0.00001 1.97308 A28 2.15744 0.00000 0.00001 -0.00005 -0.00004 2.15740 A29 2.15407 0.00000 0.00000 0.00002 0.00002 2.15409 A30 1.97155 0.00000 -0.00001 0.00002 0.00001 1.97156 A31 1.86896 -0.00001 -0.00017 -0.00008 -0.00024 1.86872 A32 1.69187 0.00002 0.00012 -0.00009 0.00003 1.69190 A33 1.94118 0.00003 0.00006 0.00078 0.00084 1.94202 A34 2.03414 0.00000 -0.00012 0.00020 0.00008 2.03422 D1 -0.92773 -0.00001 -0.00004 -0.00008 -0.00012 -0.92785 D2 3.09666 -0.00002 -0.00017 -0.00025 -0.00042 3.09624 D3 1.10989 -0.00003 -0.00007 -0.00020 -0.00027 1.10962 D4 2.23835 0.00002 0.00032 0.00054 0.00086 2.23921 D5 -0.02044 0.00000 0.00019 0.00036 0.00056 -0.01988 D6 -2.00721 0.00000 0.00029 0.00042 0.00071 -2.00650 D7 0.03580 0.00001 0.00004 0.00016 0.00020 0.03600 D8 -3.11236 0.00001 0.00016 0.00004 0.00020 -3.11216 D9 -3.13227 -0.00001 -0.00035 -0.00050 -0.00085 -3.13312 D10 0.00276 -0.00002 -0.00023 -0.00063 -0.00086 0.00191 D11 0.87918 0.00000 0.00006 -0.00004 0.00002 0.87920 D12 -2.26589 0.00000 0.00056 -0.00015 0.00042 -2.26548 D13 -3.14152 0.00001 0.00017 0.00014 0.00031 -3.14121 D14 -0.00340 0.00001 0.00067 0.00003 0.00070 -0.00270 D15 -1.14102 0.00002 -0.00007 0.00024 0.00017 -1.14085 D16 1.99710 0.00001 0.00043 0.00013 0.00056 1.99765 D17 -1.04263 0.00000 0.00047 -0.00039 0.00008 -1.04255 D18 0.99974 -0.00002 0.00051 -0.00059 -0.00008 0.99966 D19 3.12270 -0.00001 0.00045 -0.00044 0.00001 3.12271 D20 -0.00125 0.00000 -0.00016 0.00011 -0.00005 -0.00131 D21 3.12986 -0.00001 -0.00025 -0.00027 -0.00052 3.12934 D22 -3.13922 0.00000 -0.00068 0.00022 -0.00046 -3.13968 D23 -0.00811 -0.00001 -0.00077 -0.00016 -0.00093 -0.00904 D24 -0.00774 0.00001 -0.00034 0.00025 -0.00009 -0.00782 D25 -3.13564 -0.00001 -0.00022 -0.00013 -0.00035 -3.13599 D26 3.12990 0.00000 0.00023 0.00013 0.00036 3.13026 D27 0.00200 -0.00001 0.00035 -0.00025 0.00010 0.00210 D28 -0.87363 -0.00002 0.00016 -0.00013 0.00003 -0.87360 D29 -3.12081 -0.00001 0.00009 -0.00037 -0.00028 -3.12109 D30 1.07881 0.00000 0.00003 0.00002 0.00005 1.07886 D31 2.27814 -0.00001 0.00024 0.00024 0.00049 2.27863 D32 0.03096 0.00000 0.00018 0.00000 0.00018 0.03114 D33 -2.05261 0.00002 0.00012 0.00039 0.00051 -2.05209 D34 -3.13126 0.00000 -0.00016 -0.00014 -0.00030 -3.13156 D35 -0.00840 -0.00002 -0.00018 -0.00056 -0.00074 -0.00914 D36 -0.00117 -0.00002 -0.00026 -0.00056 -0.00082 -0.00199 D37 3.12169 -0.00004 -0.00028 -0.00098 -0.00125 3.12044 D38 0.88603 -0.00001 -0.00011 -0.00007 -0.00017 0.88585 D39 -2.24946 -0.00001 -0.00022 0.00005 -0.00017 -2.24962 D40 3.12410 0.00000 -0.00003 0.00010 0.00007 3.12417 D41 -0.01138 0.00000 -0.00014 0.00022 0.00007 -0.01131 D42 -1.05757 -0.00001 -0.00009 -0.00009 -0.00018 -1.05774 D43 2.09014 0.00000 -0.00020 0.00003 -0.00017 2.08997 D44 0.92236 0.00003 0.00038 0.00048 0.00086 0.92321 D45 -1.08064 0.00000 0.00031 -0.00031 0.00001 -1.08063 D46 2.94114 0.00004 0.00041 0.00051 0.00093 2.94207 D47 0.93815 0.00001 0.00035 -0.00027 0.00008 0.93823 D48 -1.19588 0.00003 0.00034 0.00064 0.00098 -1.19491 D49 3.08431 0.00000 0.00027 -0.00015 0.00013 3.08443 D50 0.06178 0.00002 -0.00052 0.00054 0.00002 0.06180 D51 -1.88234 0.00002 -0.00040 0.00044 0.00004 -1.88230 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.398609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657097 0.907407 -0.085891 2 6 0 -0.522742 1.387342 -0.967035 3 6 0 0.801510 0.959009 -0.339533 4 6 0 0.819957 -0.483211 0.011199 5 6 0 -0.476141 -1.175408 -0.336310 6 6 0 -1.632851 -0.402917 0.205956 7 1 0 1.759361 2.860278 -0.427092 8 1 0 -2.410598 1.613409 0.228741 9 1 0 -0.571790 2.459843 -1.242305 10 6 0 1.804677 1.816461 -0.149450 11 6 0 1.854014 -1.125679 0.559771 12 1 0 -0.481933 -2.244967 -0.060951 13 1 0 -2.374087 -0.924749 0.798687 14 1 0 1.845296 -2.179028 0.797553 15 1 0 2.793997 -0.647832 0.796357 16 1 0 2.753440 1.535335 0.288329 17 16 0 -0.606202 -0.989512 -2.201654 18 8 0 0.639311 -1.486446 -2.768522 19 8 0 -0.664646 0.711405 -2.235232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514436 0.000000 3 C 2.472194 1.526719 0.000000 4 C 2.842366 2.501750 1.484370 0.000000 5 C 2.407382 2.639635 2.487597 1.509891 0.000000 6 C 1.342651 2.411074 2.842273 2.461838 1.492908 7 H 3.949976 2.769309 2.130720 3.500500 4.614377 8 H 1.079442 2.246105 3.326982 3.857412 3.440771 9 H 2.219289 1.108349 2.225635 3.488524 3.747669 10 C 3.579706 2.503890 1.333303 2.506785 3.766739 11 C 4.108311 3.780924 2.502487 1.335279 2.497010 12 H 3.364386 3.743838 3.462700 2.191781 1.104451 13 H 2.157162 3.448336 3.863742 3.319188 2.225589 14 H 4.751138 4.630375 3.497104 2.132010 2.771637 15 H 4.796808 4.272264 2.800391 2.130822 3.500724 16 H 4.470701 3.511582 2.129881 2.808859 4.262452 17 S 3.029709 2.679680 3.040705 2.680857 1.879090 18 O 4.266208 3.585301 3.450587 2.960737 2.693813 19 O 2.375510 1.444075 2.409273 2.945778 2.683561 6 7 8 9 10 6 C 0.000000 7 H 4.749346 0.000000 8 H 2.161244 4.401517 0.000000 9 H 3.379157 2.501837 2.502327 0.000000 10 C 4.107134 1.081061 4.237074 2.693672 0.000000 11 C 3.578519 4.107397 5.079281 4.689134 3.026816 12 H 2.188379 5.587573 4.323278 4.851691 4.661717 13 H 1.083083 5.737104 2.601618 4.343891 5.086773 14 H 3.949945 5.186690 5.728766 5.614486 4.106385 15 H 4.472755 3.856700 5.702912 5.014211 2.818873 16 H 4.796161 1.804298 5.164972 3.775541 1.082051 17 S 2.682292 4.854466 3.992225 3.580445 4.230527 18 O 3.896701 5.062688 5.281537 4.401057 4.373420 19 O 2.852812 3.709829 3.151686 2.012849 3.416019 11 12 13 14 15 11 C 0.000000 12 H 2.663597 0.000000 13 H 4.239610 2.462154 0.000000 14 H 1.079890 2.481405 4.401865 0.000000 15 H 1.080683 3.743999 5.175498 1.801276 0.000000 16 H 2.821993 4.988017 5.709993 3.857530 2.241865 17 S 3.700902 2.484797 3.483053 4.052165 4.546006 18 O 3.561346 3.027124 4.703302 3.827657 4.249035 19 O 4.186952 3.674373 3.847578 4.883871 4.795859 16 17 18 19 16 H 0.000000 17 S 4.884882 0.000000 18 O 4.790098 1.455880 0.000000 19 O 4.327879 1.702252 2.610604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137852 -1.910521 0.863681 2 6 0 -0.458310 -1.404994 -0.527457 3 6 0 -1.375605 -0.190299 -0.409326 4 6 0 -0.853033 0.821606 0.542682 5 6 0 0.457745 0.402604 1.164024 6 6 0 0.349950 -0.984705 1.704885 7 1 0 -2.853667 -0.842817 -1.798398 8 1 0 -0.289868 -2.955132 1.089233 9 1 0 -0.817910 -2.181965 -1.231333 10 6 0 -2.508578 -0.088758 -1.104856 11 6 0 -1.445039 1.984113 0.827425 12 1 0 0.846376 1.138564 1.890068 13 1 0 0.657901 -1.169403 2.726708 14 1 0 -1.039179 2.708198 1.518178 15 1 0 -2.373061 2.305629 0.376559 16 1 0 -3.171742 0.763912 -1.041600 17 16 0 1.629682 0.258805 -0.297779 18 8 0 1.558841 1.516530 -1.027639 19 8 0 0.789982 -0.976798 -1.113775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571454 1.1199786 0.9693281 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8257659945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000070 0.000280 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588171844E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015127 -0.000027790 0.000004469 2 6 0.000024685 -0.000015788 -0.000009810 3 6 -0.000020772 -0.000026466 0.000030330 4 6 -0.000022200 0.000003232 -0.000019928 5 6 -0.000035811 0.000050957 0.000009964 6 6 -0.000026294 -0.000031076 -0.000012641 7 1 0.000004018 -0.000003992 -0.000001063 8 1 -0.000003408 0.000006660 0.000009567 9 1 0.000002995 0.000030121 -0.000010369 10 6 0.000020051 0.000024106 -0.000004808 11 6 0.000037794 -0.000003862 -0.000009117 12 1 0.000006168 -0.000016492 0.000016072 13 1 0.000010489 0.000015515 -0.000006019 14 1 -0.000004793 0.000001419 0.000010175 15 1 0.000000127 -0.000000205 -0.000001915 16 1 -0.000005947 0.000005303 0.000002446 17 16 0.000001828 0.000032916 -0.000025144 18 8 0.000018767 -0.000019354 -0.000007147 19 8 -0.000022824 -0.000025204 0.000024937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050957 RMS 0.000018681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031590 RMS 0.000009492 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.71D-07 DEPred=-2.40D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.74D-03 DXMaxT set to 2.31D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00286 0.00853 0.01048 0.01216 0.01816 Eigenvalues --- 0.02056 0.02157 0.02475 0.02827 0.02976 Eigenvalues --- 0.03077 0.03533 0.04683 0.05325 0.06707 Eigenvalues --- 0.07036 0.07925 0.09830 0.10652 0.11626 Eigenvalues --- 0.12362 0.15334 0.15693 0.15971 0.15999 Eigenvalues --- 0.16004 0.16020 0.16302 0.18393 0.20859 Eigenvalues --- 0.21383 0.22952 0.23139 0.26341 0.29850 Eigenvalues --- 0.31506 0.33971 0.34536 0.35071 0.35161 Eigenvalues --- 0.35982 0.35997 0.36071 0.36176 0.36727 Eigenvalues --- 0.39480 0.46896 0.57415 0.63905 0.79906 Eigenvalues --- 1.12400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.31761537D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16849 -0.11466 -0.10878 0.03223 0.02272 Iteration 1 RMS(Cart)= 0.00037972 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00001 0.00002 -0.00001 0.00001 2.86188 R2 2.53724 -0.00001 0.00005 -0.00003 0.00002 2.53726 R3 2.03985 0.00001 0.00003 0.00001 0.00004 2.03989 R4 2.88508 -0.00001 -0.00006 0.00002 -0.00004 2.88504 R5 2.09448 0.00003 0.00003 0.00005 0.00008 2.09456 R6 2.72891 -0.00001 -0.00002 0.00005 0.00003 2.72894 R7 2.80505 -0.00001 -0.00001 -0.00001 -0.00002 2.80503 R8 2.51958 0.00003 0.00007 0.00000 0.00006 2.51964 R9 2.85328 0.00001 0.00003 0.00001 0.00004 2.85332 R10 2.52331 0.00003 0.00003 0.00002 0.00005 2.52336 R11 2.82119 -0.00002 -0.00004 -0.00001 -0.00005 2.82114 R12 2.08711 0.00002 0.00004 0.00004 0.00008 2.08719 R13 3.55097 0.00002 -0.00016 0.00020 0.00003 3.55100 R14 2.04673 -0.00002 -0.00002 -0.00003 -0.00005 2.04668 R15 2.04291 0.00000 0.00000 -0.00001 -0.00001 2.04290 R16 2.04478 -0.00001 0.00000 -0.00001 -0.00002 2.04476 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00001 -0.00001 0.00000 2.04220 R19 2.75121 0.00003 0.00003 0.00000 0.00003 2.75124 R20 3.21679 -0.00002 0.00006 -0.00017 -0.00011 3.21668 A1 2.00669 0.00001 0.00000 0.00004 0.00004 2.00673 A2 2.07736 0.00000 0.00006 -0.00003 0.00002 2.07739 A3 2.19882 -0.00001 -0.00006 0.00000 -0.00006 2.19876 A4 1.89826 0.00000 -0.00012 0.00001 -0.00011 1.89815 A5 2.00205 0.00000 0.00004 0.00004 0.00009 2.00214 A6 1.86401 -0.00001 0.00000 -0.00007 -0.00007 1.86394 A7 1.99539 0.00000 0.00000 0.00003 0.00004 1.99542 A8 1.89111 0.00000 0.00011 0.00000 0.00011 1.89123 A9 1.80336 0.00000 -0.00002 -0.00003 -0.00005 1.80331 A10 1.96112 0.00000 -0.00001 -0.00001 -0.00002 1.96110 A11 2.13032 -0.00001 -0.00006 -0.00002 -0.00007 2.13025 A12 2.19174 0.00001 0.00007 0.00003 0.00009 2.19184 A13 1.96100 0.00000 0.00001 0.00000 0.00001 1.96100 A14 2.18240 -0.00002 -0.00011 -0.00002 -0.00013 2.18227 A15 2.13973 0.00002 0.00010 0.00002 0.00013 2.13986 A16 1.92227 0.00001 0.00005 0.00011 0.00016 1.92243 A17 1.97260 0.00000 -0.00006 -0.00005 -0.00011 1.97249 A18 1.81577 -0.00001 0.00000 -0.00016 -0.00016 1.81561 A19 1.98938 -0.00001 0.00000 0.00000 -0.00001 1.98938 A20 1.82942 0.00001 0.00001 0.00005 0.00007 1.82949 A21 1.92083 0.00000 0.00001 0.00004 0.00005 1.92088 A22 2.02642 -0.00001 -0.00003 -0.00004 -0.00007 2.02635 A23 2.18560 0.00000 -0.00004 -0.00001 -0.00005 2.18555 A24 2.07115 0.00001 0.00006 0.00005 0.00011 2.07126 A25 2.15651 0.00000 0.00000 0.00001 0.00001 2.15652 A26 2.15353 0.00000 0.00001 0.00000 0.00001 2.15354 A27 1.97308 0.00000 -0.00002 -0.00001 -0.00002 1.97305 A28 2.15740 0.00000 0.00000 -0.00001 -0.00001 2.15739 A29 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A30 1.97156 0.00000 0.00000 0.00001 0.00001 1.97157 A31 1.86872 0.00000 0.00006 -0.00015 -0.00009 1.86863 A32 1.69190 -0.00001 -0.00004 -0.00007 -0.00010 1.69180 A33 1.94202 0.00001 0.00011 0.00017 0.00028 1.94229 A34 2.03422 0.00001 0.00004 0.00009 0.00013 2.03435 D1 -0.92785 0.00000 -0.00016 -0.00010 -0.00026 -0.92811 D2 3.09624 0.00000 -0.00009 -0.00019 -0.00028 3.09595 D3 1.10962 0.00000 -0.00009 -0.00014 -0.00022 1.10940 D4 2.23921 0.00000 -0.00024 -0.00011 -0.00035 2.23886 D5 -0.01988 0.00000 -0.00017 -0.00020 -0.00038 -0.02026 D6 -2.00650 0.00000 -0.00017 -0.00015 -0.00032 -2.00682 D7 0.03600 0.00000 0.00004 0.00021 0.00025 0.03625 D8 -3.11216 0.00000 -0.00001 -0.00005 -0.00007 -3.11223 D9 -3.13312 0.00000 0.00014 0.00022 0.00036 -3.13276 D10 0.00191 0.00000 0.00008 -0.00004 0.00004 0.00194 D11 0.87920 0.00000 0.00034 -0.00002 0.00031 0.87951 D12 -2.26548 -0.00001 0.00041 -0.00003 0.00038 -2.26510 D13 -3.14121 0.00000 0.00029 0.00007 0.00036 -3.14084 D14 -0.00270 0.00000 0.00036 0.00006 0.00043 -0.00227 D15 -1.14085 0.00000 0.00035 0.00005 0.00040 -1.14046 D16 1.99765 0.00000 0.00042 0.00004 0.00046 1.99811 D17 -1.04255 0.00000 0.00009 -0.00024 -0.00015 -1.04270 D18 0.99966 0.00000 0.00001 -0.00027 -0.00026 0.99940 D19 3.12271 -0.00001 0.00006 -0.00025 -0.00019 3.12252 D20 -0.00131 -0.00001 -0.00040 -0.00001 -0.00041 -0.00171 D21 3.12934 -0.00001 -0.00043 -0.00022 -0.00066 3.12868 D22 -3.13968 0.00000 -0.00047 0.00000 -0.00047 -3.14016 D23 -0.00904 0.00000 -0.00051 -0.00021 -0.00072 -0.00976 D24 -0.00782 0.00000 -0.00006 -0.00011 -0.00017 -0.00799 D25 -3.13599 0.00000 -0.00014 -0.00007 -0.00022 -3.13620 D26 3.13026 0.00000 0.00002 -0.00012 -0.00010 3.13016 D27 0.00210 -0.00001 -0.00006 -0.00008 -0.00015 0.00195 D28 -0.87360 0.00000 0.00025 0.00007 0.00031 -0.87328 D29 -3.12109 0.00000 0.00026 0.00002 0.00028 -3.12081 D30 1.07886 0.00001 0.00028 0.00010 0.00038 1.07924 D31 2.27863 0.00000 0.00028 0.00028 0.00056 2.27919 D32 0.03114 0.00000 0.00030 0.00023 0.00053 0.03167 D33 -2.05209 0.00001 0.00032 0.00031 0.00063 -2.05147 D34 -3.13156 -0.00001 -0.00029 -0.00007 -0.00035 -3.13192 D35 -0.00914 0.00000 -0.00031 0.00020 -0.00011 -0.00925 D36 -0.00199 -0.00001 -0.00033 -0.00030 -0.00063 -0.00262 D37 3.12044 0.00000 -0.00035 -0.00003 -0.00039 3.12005 D38 0.88585 -0.00001 -0.00007 -0.00020 -0.00027 0.88558 D39 -2.24962 0.00000 -0.00002 0.00005 0.00003 -2.24959 D40 3.12417 -0.00001 -0.00012 -0.00017 -0.00029 3.12388 D41 -0.01131 0.00000 -0.00006 0.00007 0.00001 -0.01130 D42 -1.05774 0.00000 -0.00010 -0.00009 -0.00019 -1.05793 D43 2.08997 0.00000 -0.00005 0.00016 0.00011 2.09008 D44 0.92321 0.00000 0.00016 -0.00015 0.00001 0.92322 D45 -1.08063 -0.00001 0.00005 -0.00027 -0.00023 -1.08086 D46 2.94207 0.00001 0.00022 -0.00008 0.00015 2.94222 D47 0.93823 0.00000 0.00011 -0.00019 -0.00009 0.93814 D48 -1.19491 0.00001 0.00023 -0.00002 0.00021 -1.19470 D49 3.08443 0.00000 0.00011 -0.00014 -0.00003 3.08441 D50 0.06180 0.00001 -0.00008 0.00034 0.00026 0.06206 D51 -1.88230 0.00001 -0.00017 0.00050 0.00033 -1.88197 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-4.651129D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657045 0.907521 -0.085963 2 6 0 -0.522657 1.387299 -0.967161 3 6 0 0.801470 0.958991 -0.339432 4 6 0 0.819904 -0.483256 0.011144 5 6 0 -0.476309 -1.175365 -0.336206 6 6 0 -1.633036 -0.402820 0.205873 7 1 0 1.759140 2.860400 -0.426671 8 1 0 -2.410393 1.613649 0.228822 9 1 0 -0.571620 2.459782 -1.242691 10 6 0 1.804490 1.816593 -0.149021 11 6 0 1.854235 -1.125756 0.559224 12 1 0 -0.482093 -2.244914 -0.060643 13 1 0 -2.374318 -0.924447 0.798675 14 1 0 1.845512 -2.179055 0.797241 15 1 0 2.794354 -0.647937 0.795321 16 1 0 2.753131 1.535616 0.289096 17 16 0 -0.606102 -0.989721 -2.201612 18 8 0 0.639459 -1.486973 -2.768134 19 8 0 -0.664647 0.711135 -2.235246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526697 0.000000 4 C 2.842353 2.501705 1.484358 0.000000 5 C 2.407317 2.639602 2.487610 1.509912 0.000000 6 C 1.342660 2.411115 2.842306 2.461971 1.492881 7 H 3.949702 2.769252 2.130751 3.500555 4.614414 8 H 1.079463 2.246143 3.326794 3.857359 3.440718 9 H 2.219388 1.108392 2.225674 3.488540 3.747678 10 C 3.579471 2.503849 1.333337 2.506864 3.766815 11 C 4.108476 3.780861 2.502412 1.335305 2.497137 12 H 3.364373 3.743847 3.462696 2.191755 1.104493 13 H 2.157121 3.448333 3.863710 3.319324 2.225613 14 H 4.751306 4.630358 3.497053 2.132030 2.771813 15 H 4.796985 4.272130 2.800262 2.130846 3.500824 16 H 4.470440 3.511548 2.129912 2.808998 4.262594 17 S 3.029848 2.679749 3.040798 2.680725 1.879108 18 O 4.266331 3.585451 3.450736 2.960472 2.693754 19 O 2.375466 1.444090 2.409365 2.945629 2.683413 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.161240 4.401031 0.000000 9 H 3.379264 2.501765 2.502474 0.000000 10 C 4.107106 1.081055 4.236649 2.693642 0.000000 11 C 3.578904 4.107368 5.079425 4.689110 3.026797 12 H 2.188381 5.587606 4.323268 4.851744 4.661771 13 H 1.083056 5.736900 2.601531 4.343950 5.086636 14 H 3.950319 5.186668 5.728912 5.614504 4.106372 15 H 4.473177 3.856600 5.703077 5.014099 2.818780 16 H 4.796136 1.804271 5.164466 3.775503 1.082042 17 S 2.682355 4.854711 3.992495 3.580473 4.230778 18 O 3.896708 5.063180 5.281780 4.401200 4.373854 19 O 2.852671 3.710125 3.151792 2.012855 3.416286 11 12 13 14 15 11 C 0.000000 12 H 2.663678 0.000000 13 H 4.240109 2.462230 0.000000 14 H 1.079892 2.481541 4.402387 0.000000 15 H 1.080683 3.744077 5.176065 1.801284 0.000000 16 H 2.822035 4.988126 5.709844 3.857559 2.241845 17 S 3.700537 2.484881 3.483184 4.051918 4.545495 18 O 3.560544 3.027022 4.703341 3.826936 4.248031 19 O 4.186645 3.674296 3.847438 4.883653 4.795425 16 17 18 19 16 H 0.000000 17 S 4.885222 0.000000 18 O 4.790648 1.455894 0.000000 19 O 4.328195 1.702196 2.610813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138657 -1.910708 0.863206 2 6 0 -0.458992 -1.404674 -0.527783 3 6 0 -1.375809 -0.189699 -0.409105 4 6 0 -0.852516 0.821831 0.542890 5 6 0 0.458079 0.401984 1.164100 6 6 0 0.349837 -0.985405 1.704589 7 1 0 -2.854549 -0.841563 -1.797809 8 1 0 -0.291362 -2.955274 1.088603 9 1 0 -0.818919 -2.181284 -1.231958 10 6 0 -2.509045 -0.087756 -1.104208 11 6 0 -1.443774 1.984797 0.827429 12 1 0 0.847011 1.137640 1.890354 13 1 0 0.657727 -1.170589 2.726313 14 1 0 -1.037658 2.708537 1.518397 15 1 0 -2.371465 2.306944 0.376334 16 1 0 -3.172040 0.764999 -1.040477 17 16 0 1.629757 0.258262 -0.297941 18 8 0 1.559298 1.516379 -1.027190 19 8 0 0.789502 -0.976856 -1.113985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571774 1.1200524 0.9692484 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8256446754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000064 0.000208 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588746085E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001108 -0.000013700 0.000008159 2 6 0.000002942 -0.000011436 -0.000013925 3 6 0.000012845 0.000010201 0.000017377 4 6 0.000002437 -0.000001424 -0.000011845 5 6 -0.000008478 0.000009296 0.000021467 6 6 0.000003740 0.000003968 -0.000002059 7 1 0.000000401 -0.000003088 -0.000000180 8 1 0.000001063 0.000001279 -0.000002103 9 1 0.000000722 0.000007953 -0.000000607 10 6 -0.000008712 -0.000008250 -0.000005871 11 6 -0.000005228 0.000000609 -0.000001718 12 1 0.000001555 0.000000459 0.000007386 13 1 0.000002029 0.000002232 -0.000006405 14 1 -0.000000326 0.000000081 -0.000002876 15 1 -0.000002272 0.000000508 -0.000001265 16 1 -0.000003368 0.000001105 0.000000962 17 16 0.000002364 0.000019217 -0.000017490 18 8 0.000006837 -0.000005238 -0.000004674 19 8 -0.000007445 -0.000013773 0.000015667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021467 RMS 0.000008008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016094 RMS 0.000004263 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -5.74D-08 DEPred=-4.65D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.47D-03 DXMaxT set to 2.31D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00267 0.00846 0.01024 0.01181 0.01713 Eigenvalues --- 0.02067 0.02195 0.02567 0.02846 0.03012 Eigenvalues --- 0.03113 0.03252 0.04686 0.05174 0.06667 Eigenvalues --- 0.07146 0.07919 0.09934 0.10694 0.11648 Eigenvalues --- 0.12338 0.15388 0.15641 0.15967 0.15988 Eigenvalues --- 0.16002 0.16016 0.16285 0.18570 0.20625 Eigenvalues --- 0.21414 0.22615 0.23414 0.26314 0.30310 Eigenvalues --- 0.31749 0.33895 0.34173 0.35139 0.35164 Eigenvalues --- 0.35977 0.36001 0.36051 0.36173 0.36259 Eigenvalues --- 0.39608 0.46776 0.57485 0.63651 0.85213 Eigenvalues --- 1.12136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23450 -0.23019 -0.02641 0.01705 0.00505 Iteration 1 RMS(Cart)= 0.00025946 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00000 0.00001 -0.00001 0.00000 2.86188 R2 2.53726 -0.00001 0.00001 -0.00001 0.00000 2.53726 R3 2.03989 0.00000 0.00001 0.00000 0.00001 2.03990 R4 2.88504 0.00000 -0.00001 0.00000 0.00000 2.88503 R5 2.09456 0.00001 0.00003 0.00000 0.00004 2.09459 R6 2.72894 -0.00001 -0.00001 0.00001 0.00000 2.72893 R7 2.80503 -0.00001 -0.00001 0.00000 -0.00001 2.80502 R8 2.51964 -0.00002 0.00001 -0.00001 0.00000 2.51965 R9 2.85332 -0.00001 0.00001 -0.00002 -0.00001 2.85331 R10 2.52336 -0.00001 0.00001 -0.00001 0.00000 2.52336 R11 2.82114 -0.00001 -0.00001 -0.00003 -0.00003 2.82110 R12 2.08719 0.00000 0.00002 -0.00001 0.00001 2.08720 R13 3.55100 0.00002 -0.00002 0.00009 0.00007 3.55107 R14 2.04668 -0.00001 -0.00002 -0.00001 -0.00003 2.04665 R15 2.04290 0.00000 0.00000 0.00000 -0.00001 2.04289 R16 2.04476 0.00000 -0.00001 0.00000 -0.00001 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75124 0.00001 0.00001 -0.00001 0.00001 2.75125 R20 3.21668 -0.00001 -0.00001 -0.00007 -0.00008 3.21661 A1 2.00673 0.00000 0.00000 -0.00002 -0.00001 2.00671 A2 2.07739 0.00000 0.00000 0.00000 -0.00001 2.07738 A3 2.19876 0.00000 0.00000 0.00002 0.00001 2.19877 A4 1.89815 0.00000 -0.00004 -0.00001 -0.00005 1.89810 A5 2.00214 0.00000 0.00002 0.00000 0.00002 2.00216 A6 1.86394 0.00000 -0.00002 -0.00002 -0.00004 1.86390 A7 1.99542 0.00000 0.00000 -0.00001 0.00000 1.99542 A8 1.89123 0.00000 0.00004 0.00004 0.00008 1.89130 A9 1.80331 0.00000 0.00000 0.00000 0.00000 1.80331 A10 1.96110 -0.00001 0.00000 -0.00002 -0.00003 1.96107 A11 2.13025 0.00000 -0.00002 0.00001 -0.00001 2.13024 A12 2.19184 0.00000 0.00002 0.00001 0.00004 2.19187 A13 1.96100 0.00000 0.00000 0.00001 0.00002 1.96102 A14 2.18227 0.00000 -0.00003 0.00000 -0.00002 2.18225 A15 2.13986 -0.00001 0.00002 -0.00002 0.00001 2.13987 A16 1.92243 0.00000 0.00004 0.00006 0.00010 1.92253 A17 1.97249 0.00000 -0.00004 0.00001 -0.00003 1.97246 A18 1.81561 0.00000 -0.00004 -0.00009 -0.00013 1.81549 A19 1.98938 0.00000 -0.00002 0.00000 -0.00002 1.98936 A20 1.82949 0.00000 0.00002 0.00000 0.00003 1.82952 A21 1.92088 0.00000 0.00003 0.00001 0.00004 1.92092 A22 2.02635 0.00000 -0.00002 0.00002 0.00000 2.02635 A23 2.18555 0.00000 0.00000 -0.00001 -0.00001 2.18554 A24 2.07126 0.00000 0.00002 0.00000 0.00001 2.07127 A25 2.15652 0.00000 0.00000 0.00000 0.00001 2.15653 A26 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A27 1.97305 0.00000 -0.00001 0.00000 -0.00001 1.97304 A28 2.15739 0.00000 0.00000 0.00000 -0.00001 2.15738 A29 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15409 A30 1.97157 0.00000 0.00000 0.00001 0.00001 1.97158 A31 1.86863 0.00000 0.00000 0.00001 0.00002 1.86865 A32 1.69180 -0.00001 -0.00003 -0.00003 -0.00006 1.69174 A33 1.94229 0.00000 0.00003 0.00007 0.00010 1.94239 A34 2.03435 0.00001 0.00003 0.00005 0.00008 2.03442 D1 -0.92811 0.00000 -0.00009 0.00001 -0.00008 -0.92819 D2 3.09595 0.00000 -0.00008 0.00003 -0.00004 3.09591 D3 1.10940 0.00000 -0.00007 0.00004 -0.00003 1.10937 D4 2.23886 0.00000 -0.00007 0.00007 0.00000 2.23886 D5 -0.02026 0.00000 -0.00006 0.00009 0.00003 -0.02023 D6 -2.00682 0.00000 -0.00005 0.00009 0.00004 -2.00677 D7 0.03625 0.00000 0.00009 -0.00007 0.00002 0.03627 D8 -3.11223 0.00000 0.00000 0.00004 0.00004 -3.11219 D9 -3.13276 0.00000 0.00007 -0.00013 -0.00006 -3.13282 D10 0.00194 0.00000 -0.00002 -0.00001 -0.00004 0.00190 D11 0.87951 0.00000 0.00009 0.00018 0.00027 0.87978 D12 -2.26510 0.00000 0.00008 0.00011 0.00019 -2.26491 D13 -3.14084 0.00000 0.00008 0.00017 0.00025 -3.14059 D14 -0.00227 0.00000 0.00008 0.00010 0.00017 -0.00210 D15 -1.14046 0.00000 0.00011 0.00019 0.00030 -1.14016 D16 1.99811 0.00000 0.00010 0.00012 0.00022 1.99833 D17 -1.04270 0.00000 -0.00006 -0.00001 -0.00007 -1.04277 D18 0.99940 0.00000 -0.00010 -0.00001 -0.00010 0.99930 D19 3.12252 0.00000 -0.00007 0.00000 -0.00007 3.12245 D20 -0.00171 0.00000 -0.00010 -0.00027 -0.00038 -0.00209 D21 3.12868 0.00000 -0.00021 -0.00026 -0.00047 3.12821 D22 -3.14016 0.00000 -0.00009 -0.00020 -0.00030 -3.14045 D23 -0.00976 0.00000 -0.00020 -0.00019 -0.00039 -0.01015 D24 -0.00799 0.00000 -0.00003 0.00002 -0.00001 -0.00801 D25 -3.13620 0.00000 -0.00006 -0.00001 -0.00007 -3.13627 D26 3.13016 0.00000 -0.00004 -0.00006 -0.00010 3.13006 D27 0.00195 0.00000 -0.00007 -0.00009 -0.00016 0.00180 D28 -0.87328 0.00000 0.00008 0.00022 0.00029 -0.87299 D29 -3.12081 0.00000 0.00009 0.00017 0.00026 -3.12055 D30 1.07924 0.00000 0.00010 0.00021 0.00031 1.07955 D31 2.27919 0.00000 0.00018 0.00021 0.00039 2.27958 D32 0.03167 0.00000 0.00020 0.00016 0.00035 0.03202 D33 -2.05147 0.00000 0.00020 0.00020 0.00040 -2.05107 D34 -3.13192 0.00000 -0.00006 0.00010 0.00005 -3.13187 D35 -0.00925 0.00000 -0.00001 -0.00001 -0.00002 -0.00927 D36 -0.00262 0.00000 -0.00017 0.00011 -0.00006 -0.00268 D37 3.12005 0.00000 -0.00012 0.00000 -0.00012 3.11993 D38 0.88558 0.00000 -0.00008 -0.00002 -0.00010 0.88548 D39 -2.24959 0.00000 0.00001 -0.00013 -0.00012 -2.24972 D40 3.12388 0.00000 -0.00011 0.00004 -0.00007 3.12381 D41 -0.01130 0.00000 -0.00002 -0.00007 -0.00009 -0.01139 D42 -1.05793 0.00000 -0.00006 0.00005 -0.00002 -1.05795 D43 2.09008 0.00000 0.00002 -0.00006 -0.00004 2.09004 D44 0.92322 0.00000 -0.00005 0.00002 -0.00003 0.92319 D45 -1.08086 0.00000 -0.00008 -0.00004 -0.00012 -1.08097 D46 2.94222 0.00000 -0.00001 0.00006 0.00004 2.94226 D47 0.93814 0.00000 -0.00004 -0.00001 -0.00005 0.93810 D48 -1.19470 0.00000 0.00000 0.00006 0.00006 -1.19464 D49 3.08441 0.00000 -0.00003 0.00000 -0.00003 3.08438 D50 0.06206 0.00000 0.00010 -0.00001 0.00009 0.06214 D51 -1.88197 0.00000 0.00010 -0.00002 0.00007 -1.88190 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-8.749921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,16) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9769 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0254 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.756 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7141 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3293 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3593 -DE/DX = 0.0 ! ! A9 A(9,2,19) 103.3222 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3626 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0541 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3572 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0348 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6049 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.147 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0152 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0271 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9829 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0585 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1014 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6744 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5596 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.389 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0475 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6091 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4205 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9627 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0647 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9329 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2853 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3851 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 63.5639 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.277 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1609 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -114.9821 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0772 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3176 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.494 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1112 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.3924 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7807 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.957 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1302 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -65.3435 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 114.4834 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -59.7422 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 57.2615 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 178.9072 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0981 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2603 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9176 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5592 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.458 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.6913 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.345 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.1118 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0355 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.8091 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8359 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.5881 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8145 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.5405 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4457 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -0.5298 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.15 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 178.7658 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7402 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.8922 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.985 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6473 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.615 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7526 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) 52.8966 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -61.9286 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 168.5768 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 53.7516 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) -68.4514 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 176.7234 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) 3.5555 -DE/DX = 0.0 ! ! D51 D(18,17,19,2) -107.8291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657045 0.907521 -0.085963 2 6 0 -0.522657 1.387299 -0.967161 3 6 0 0.801470 0.958991 -0.339432 4 6 0 0.819904 -0.483256 0.011144 5 6 0 -0.476309 -1.175365 -0.336206 6 6 0 -1.633036 -0.402820 0.205873 7 1 0 1.759140 2.860400 -0.426671 8 1 0 -2.410393 1.613649 0.228822 9 1 0 -0.571620 2.459782 -1.242691 10 6 0 1.804490 1.816593 -0.149021 11 6 0 1.854235 -1.125756 0.559224 12 1 0 -0.482093 -2.244914 -0.060643 13 1 0 -2.374318 -0.924447 0.798675 14 1 0 1.845512 -2.179055 0.797241 15 1 0 2.794354 -0.647937 0.795321 16 1 0 2.753131 1.535616 0.289096 17 16 0 -0.606102 -0.989721 -2.201612 18 8 0 0.639459 -1.486973 -2.768134 19 8 0 -0.664647 0.711135 -2.235246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526697 0.000000 4 C 2.842353 2.501705 1.484358 0.000000 5 C 2.407317 2.639602 2.487610 1.509912 0.000000 6 C 1.342660 2.411115 2.842306 2.461971 1.492881 7 H 3.949702 2.769252 2.130751 3.500555 4.614414 8 H 1.079463 2.246143 3.326794 3.857359 3.440718 9 H 2.219388 1.108392 2.225674 3.488540 3.747678 10 C 3.579471 2.503849 1.333337 2.506864 3.766815 11 C 4.108476 3.780861 2.502412 1.335305 2.497137 12 H 3.364373 3.743847 3.462696 2.191755 1.104493 13 H 2.157121 3.448333 3.863710 3.319324 2.225613 14 H 4.751306 4.630358 3.497053 2.132030 2.771813 15 H 4.796985 4.272130 2.800262 2.130846 3.500824 16 H 4.470440 3.511548 2.129912 2.808998 4.262594 17 S 3.029848 2.679749 3.040798 2.680725 1.879108 18 O 4.266331 3.585451 3.450736 2.960472 2.693754 19 O 2.375466 1.444090 2.409365 2.945629 2.683413 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.161240 4.401031 0.000000 9 H 3.379264 2.501765 2.502474 0.000000 10 C 4.107106 1.081055 4.236649 2.693642 0.000000 11 C 3.578904 4.107368 5.079425 4.689110 3.026797 12 H 2.188381 5.587606 4.323268 4.851744 4.661771 13 H 1.083056 5.736900 2.601531 4.343950 5.086636 14 H 3.950319 5.186668 5.728912 5.614504 4.106372 15 H 4.473177 3.856600 5.703077 5.014099 2.818780 16 H 4.796136 1.804271 5.164466 3.775503 1.082042 17 S 2.682355 4.854711 3.992495 3.580473 4.230778 18 O 3.896708 5.063180 5.281780 4.401200 4.373854 19 O 2.852671 3.710125 3.151792 2.012855 3.416286 11 12 13 14 15 11 C 0.000000 12 H 2.663678 0.000000 13 H 4.240109 2.462230 0.000000 14 H 1.079892 2.481541 4.402387 0.000000 15 H 1.080683 3.744077 5.176065 1.801284 0.000000 16 H 2.822035 4.988126 5.709844 3.857559 2.241845 17 S 3.700537 2.484881 3.483184 4.051918 4.545495 18 O 3.560544 3.027022 4.703341 3.826936 4.248031 19 O 4.186645 3.674296 3.847438 4.883653 4.795425 16 17 18 19 16 H 0.000000 17 S 4.885222 0.000000 18 O 4.790648 1.455894 0.000000 19 O 4.328195 1.702196 2.610813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138657 -1.910708 0.863206 2 6 0 -0.458992 -1.404674 -0.527783 3 6 0 -1.375809 -0.189699 -0.409105 4 6 0 -0.852516 0.821831 0.542890 5 6 0 0.458079 0.401984 1.164100 6 6 0 0.349837 -0.985405 1.704589 7 1 0 -2.854549 -0.841563 -1.797809 8 1 0 -0.291362 -2.955274 1.088603 9 1 0 -0.818919 -2.181284 -1.231958 10 6 0 -2.509045 -0.087756 -1.104208 11 6 0 -1.443774 1.984797 0.827429 12 1 0 0.847011 1.137640 1.890354 13 1 0 0.657727 -1.170589 2.726313 14 1 0 -1.037658 2.708537 1.518397 15 1 0 -2.371465 2.306944 0.376334 16 1 0 -3.172040 0.764999 -1.040477 17 16 0 1.629757 0.258262 -0.297941 18 8 0 1.559298 1.516379 -1.027190 19 8 0 0.789502 -0.976856 -1.113985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571774 1.1200524 0.9692484 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51912 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18332 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11267 -1.03891 -1.01203 -0.98347 1 1 C 1S 0.17479 -0.27807 0.00480 0.27672 -0.30049 2 1PX 0.01775 -0.01207 0.01512 0.06689 0.02350 3 1PY 0.08758 -0.09799 -0.02366 0.08494 -0.02181 4 1PZ -0.02627 0.03716 -0.06068 0.12405 0.02407 5 2 C 1S 0.22338 -0.33409 0.13904 -0.14189 -0.26724 6 1PX 0.06391 -0.04645 0.18649 0.03328 0.13118 7 1PY 0.07648 -0.04941 -0.00382 -0.08527 0.04354 8 1PZ 0.03633 -0.04559 -0.08129 0.13520 -0.07863 9 3 C 1S 0.17635 -0.24560 -0.24597 -0.37357 -0.20961 10 1PX 0.07431 -0.05256 0.06643 0.10894 0.06538 11 1PY -0.00749 0.03893 -0.10347 -0.02033 0.14311 12 1PZ 0.03174 -0.02207 -0.04879 0.09209 0.09310 13 4 C 1S 0.20696 -0.17612 -0.39834 -0.10753 0.30626 14 1PX 0.06399 0.00077 0.04200 0.13482 0.01787 15 1PY -0.05380 0.06569 -0.04447 -0.02519 0.15538 16 1PZ -0.01203 0.01198 -0.01099 0.10159 0.08500 17 5 C 1S 0.28085 -0.14226 -0.20776 0.26616 0.19888 18 1PX -0.00423 0.07515 0.09090 0.02401 -0.04853 19 1PY -0.04014 0.08373 -0.03688 -0.11080 0.09280 20 1PZ -0.09239 -0.01364 -0.00233 0.05635 -0.02590 21 6 C 1S 0.19196 -0.24200 -0.09653 0.42527 -0.11819 22 1PX -0.01443 0.03865 0.01889 -0.01313 0.04364 23 1PY 0.03308 0.01110 -0.05247 -0.00773 0.12823 24 1PZ -0.08724 0.08994 0.00067 -0.06073 0.04410 25 7 H 1S 0.01492 -0.03801 -0.05853 -0.14599 -0.11135 26 8 H 1S 0.04185 -0.08237 0.00581 0.09551 -0.12748 27 9 H 1S 0.05774 -0.11222 0.05488 -0.08316 -0.13200 28 10 C 1S 0.04774 -0.10519 -0.19748 -0.38445 -0.23519 29 1PX 0.03650 -0.05630 -0.05596 -0.10651 -0.06224 30 1PY -0.00324 0.01249 -0.02152 0.00544 0.05225 31 1PZ 0.01944 -0.03234 -0.05839 -0.06060 -0.01993 32 11 C 1S 0.06486 -0.06310 -0.30870 -0.12957 0.35010 33 1PX 0.02936 -0.01298 -0.04959 0.01609 0.06923 34 1PY -0.04174 0.04183 0.11162 0.04107 -0.07957 35 1PZ -0.00969 0.00961 0.02887 0.04085 -0.00374 36 12 H 1S 0.08801 -0.03199 -0.09530 0.10509 0.10475 37 13 H 1S 0.04959 -0.06935 -0.03832 0.16652 -0.03881 38 14 H 1S 0.02276 -0.01772 -0.11013 -0.03093 0.14825 39 15 H 1S 0.01768 -0.02297 -0.11710 -0.07412 0.11962 40 16 H 1S 0.01417 -0.03212 -0.08921 -0.14879 -0.06590 41 17 S 1S 0.52369 0.27519 0.06827 0.03644 0.07436 42 1PX -0.16426 0.03673 -0.04437 -0.00563 -0.08416 43 1PY 0.11623 0.25315 -0.13543 0.00441 -0.14252 44 1PZ -0.07557 -0.14141 -0.08500 0.10359 0.03362 45 1D 0 -0.00732 -0.00597 -0.00680 0.00882 0.00348 46 1D+1 -0.00532 0.00457 0.01421 -0.01370 0.00086 47 1D-1 -0.03232 -0.04495 0.01442 -0.00069 0.03590 48 1D+2 -0.03508 -0.04619 -0.00453 0.00587 0.01430 49 1D-2 0.01162 -0.00745 0.01861 -0.00313 0.01023 50 18 O 1S 0.39637 0.50348 -0.06004 -0.05327 -0.24206 51 1PX -0.01746 0.01571 -0.00394 -0.00010 -0.02211 52 1PY -0.20282 -0.19109 -0.00581 0.01457 0.03559 53 1PZ 0.11915 0.11188 -0.02588 0.01017 -0.02478 54 19 O 1S 0.30073 -0.21558 0.60745 -0.25989 0.34545 55 1PX -0.03884 0.12738 -0.06895 0.07623 0.07505 56 1PY 0.09015 0.06128 0.01323 -0.00359 0.07361 57 1PZ 0.11813 -0.08205 0.09938 -0.00178 0.02978 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24501 0.25724 0.20441 0.09804 0.25373 2 1PX -0.04528 0.09330 -0.03757 -0.03834 -0.04298 3 1PY -0.05207 -0.00868 -0.04218 -0.10102 -0.18154 4 1PZ -0.10930 0.22489 -0.01643 -0.16441 -0.06085 5 2 C 1S 0.29068 -0.27971 -0.07807 0.18772 -0.12150 6 1PX 0.05513 0.08622 -0.09386 -0.02384 0.15177 7 1PY -0.10888 -0.05110 0.04011 -0.19323 -0.17693 8 1PZ 0.03287 0.04362 0.22747 0.01299 0.11054 9 3 C 1S -0.13215 -0.09592 0.13888 -0.23075 -0.18989 10 1PX 0.15592 -0.21685 0.08139 -0.10657 -0.08210 11 1PY -0.04147 0.10671 0.06991 -0.15821 0.15111 12 1PZ 0.09475 -0.06619 0.12683 -0.15695 0.06384 13 4 C 1S 0.13918 -0.08714 0.10103 -0.23437 0.21438 14 1PX -0.10260 -0.17594 -0.08183 0.05794 0.15821 15 1PY 0.16705 0.16043 -0.08148 0.21384 -0.01236 16 1PZ 0.03950 0.00586 -0.14278 0.11807 0.08639 17 5 C 1S -0.25433 -0.25340 -0.25985 0.11394 0.14316 18 1PX -0.09737 0.02555 -0.00986 0.20740 -0.15382 19 1PY 0.07344 -0.09295 -0.00739 0.09512 0.20618 20 1PZ -0.00908 0.07612 -0.23581 -0.02917 -0.08236 21 6 C 1S -0.12153 0.29845 -0.19101 -0.15814 -0.23643 22 1PX -0.06769 -0.02314 -0.07381 0.05040 -0.09729 23 1PY -0.14752 -0.21897 -0.18211 0.02657 -0.05531 24 1PZ -0.03702 0.03174 -0.12962 -0.05559 -0.15012 25 7 H 1S -0.14969 0.11614 -0.12186 0.16327 0.13556 26 8 H 1S 0.13056 0.14162 0.11742 0.08662 0.22416 27 9 H 1S 0.14408 -0.12941 -0.11490 0.16648 -0.05006 28 10 C 1S -0.34277 0.26859 -0.15559 0.18060 0.19701 29 1PX -0.02576 -0.05546 0.06125 -0.11009 -0.19198 30 1PY 0.00344 0.04796 0.02971 -0.05134 0.06715 31 1PZ -0.01155 -0.00382 0.06924 -0.10096 -0.07666 32 11 C 1S 0.35757 0.25566 -0.04408 0.23134 -0.22785 33 1PX 0.01893 -0.05855 -0.02285 -0.01673 0.15220 34 1PY -0.02912 0.02643 -0.05060 0.15032 -0.18550 35 1PZ -0.00137 -0.01492 -0.05667 0.06248 -0.01144 36 12 H 1S -0.10487 -0.11196 -0.21340 0.12155 0.08074 37 13 H 1S -0.06995 0.17006 -0.15520 -0.09673 -0.21096 38 14 H 1S 0.15744 0.11012 -0.06689 0.18572 -0.15582 39 15 H 1S 0.14680 0.15808 -0.00969 0.13274 -0.20945 40 16 H 1S -0.14248 0.16717 -0.07955 0.10323 0.18457 41 17 S 1S -0.21766 -0.00710 0.33602 0.32357 -0.13905 42 1PX 0.08108 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1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12302 31 1PZ 1.03420 32 11 C 1S 1.12038 33 1PX 1.10698 34 1PY 1.04196 35 1PZ 1.09083 36 12 H 1S 0.82107 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 H 1S 0.83723 40 16 H 1S 0.83930 41 17 S 1S 1.85370 42 1PX 1.03385 43 1PY 0.76799 44 1PZ 0.80302 45 1D 0 0.06490 46 1D+1 0.05176 47 1D-1 0.06995 48 1D+2 0.08311 49 1D-2 0.09427 50 18 O 1S 1.88301 51 1PX 1.73942 52 1PY 1.41165 53 1PZ 1.61865 54 19 O 1S 1.88041 55 1PX 1.42544 56 1PY 1.61732 57 1PZ 1.64923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250181 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912232 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095672 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 7 H 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851079 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821075 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.850325 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839186 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822549 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652735 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572394 Mulliken charges: 1 1 C -0.250181 2 C 0.156562 3 C -0.047168 4 C 0.087768 5 C -0.414664 6 C -0.095672 7 H 0.156916 8 H 0.164197 9 H 0.148921 10 C -0.311735 11 C -0.360155 12 H 0.178925 13 H 0.149675 14 H 0.160814 15 H 0.162772 16 H 0.160702 17 S 1.177451 18 O -0.652735 19 O -0.572394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085984 2 C 0.305483 3 C -0.047168 4 C 0.087768 5 C -0.235739 6 C 0.054003 10 C 0.005883 11 C -0.036569 17 S 1.177451 18 O -0.652735 19 O -0.572394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7559 Y= -1.5140 Z= 3.5035 Tot= 3.8908 N-N= 3.528256446754D+02 E-N=-6.337233705973D+02 KE=-3.453661299485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998801 2 O -1.112666 -0.981517 3 O -1.038913 -0.956326 4 O -1.012035 -1.000997 5 O -0.983467 -0.946019 6 O -0.903098 -0.878580 7 O -0.865724 -0.847362 8 O -0.798876 -0.728243 9 O -0.781785 -0.749512 10 O -0.711296 -0.715791 11 O -0.645865 -0.621761 12 O -0.637436 -0.550970 13 O -0.613036 -0.595425 14 O -0.597687 -0.544820 15 O -0.556913 -0.514857 16 O -0.547787 -0.455868 17 O -0.527848 -0.491459 18 O -0.519115 -0.510219 19 O -0.504806 -0.471596 20 O -0.494278 -0.421084 21 O -0.472671 -0.400634 22 O -0.467097 -0.398276 23 O -0.452902 -0.421650 24 O -0.433334 -0.421716 25 O -0.409206 -0.345617 26 O -0.397231 -0.289682 27 O -0.387885 -0.366428 28 O -0.360099 -0.364160 29 O -0.321860 -0.278936 30 V -0.008851 -0.212838 31 V -0.001724 -0.250444 32 V 0.017886 -0.189971 33 V 0.034454 -0.194847 34 V 0.041619 -0.142612 35 V 0.063326 -0.236810 36 V 0.113748 -0.216521 37 V 0.116541 -0.147296 38 V 0.126968 -0.230013 39 V 0.135465 -0.201808 40 V 0.136038 -0.215768 41 V 0.148333 -0.241104 42 V 0.183324 -0.237976 43 V 0.188807 -0.256912 44 V 0.201555 -0.213147 45 V 0.202659 -0.185798 46 V 0.203838 -0.173022 47 V 0.204271 -0.194922 48 V 0.206947 -0.169149 49 V 0.209800 -0.164277 50 V 0.211836 -0.215053 51 V 0.213483 -0.223917 52 V 0.221159 -0.246255 53 V 0.223841 -0.241931 54 V 0.228170 -0.129181 55 V 0.232249 -0.122757 56 V 0.235155 -0.246413 57 V 0.267656 -0.036073 Total kinetic energy from orbitals=-3.453661299485D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.6570454103,0.9075208148,-0.08 59628445|C,-0.5226566549,1.3872987863,-0.9671613455|C,0.8014699767,0.9 589906986,-0.3394318318|C,0.8199039137,-0.4832564171,0.0111442514|C,-0 .4763089069,-1.1753650782,-0.3362061187|C,-1.633035552,-0.40281953,0.2 058726792|H,1.7591401847,2.8604003192,-0.4266709028|H,-2.4103933757,1. 6136489434,0.2288219657|H,-0.5716201454,2.4597815959,-1.2426908786|C,1 .8044900904,1.8165928038,-0.1490207776|C,1.8542351727,-1.1257559394,0. 5592240692|H,-0.4820928322,-2.244914452,-0.0606431071|H,-2.3743184561, -0.9244471257,0.7986747073|H,1.8455118132,-2.1790546759,0.7972409074|H ,2.7943539879,-0.6479373884,0.7953214036|H,2.7531313314,1.5356158451,0 .2890957782|S,-0.6061015461,-0.9897213349,-2.2016118324|O,0.6394589007 ,-1.4869734641,-2.7681339048|O,-0.6646466415,0.7111352886,-2.235245938 2||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=3.902e-009|RM SF=8.008e-006|Dipole=-0.8477637,-0.0858968,1.2716667|PG=C01 [X(C8H8O2S 1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:21:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6570454103,0.9075208148,-0.0859628445 C,0,-0.5226566549,1.3872987863,-0.9671613455 C,0,0.8014699767,0.9589906986,-0.3394318318 C,0,0.8199039137,-0.4832564171,0.0111442514 C,0,-0.4763089069,-1.1753650782,-0.3362061187 C,0,-1.633035552,-0.40281953,0.2058726792 H,0,1.7591401847,2.8604003192,-0.4266709028 H,0,-2.4103933757,1.6136489434,0.2288219657 H,0,-0.5716201454,2.4597815959,-1.2426908786 C,0,1.8044900904,1.8165928038,-0.1490207776 C,0,1.8542351727,-1.1257559394,0.5592240692 H,0,-0.4820928322,-2.244914452,-0.0606431071 H,0,-2.3743184561,-0.9244471257,0.7986747073 H,0,1.8455118132,-2.1790546759,0.7972409074 H,0,2.7943539879,-0.6479373884,0.7953214036 H,0,2.7531313314,1.5356158451,0.2890957782 S,0,-0.6061015461,-0.9897213349,-2.2016118324 O,0,0.6394589007,-1.4869734641,-2.7681339048 O,0,-0.6646466415,0.7111352886,-2.2352459382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.4441 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0254 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9796 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.756 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.7141 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 106.7957 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3293 calculate D2E/DX2 analytically ! ! A8 A(3,2,19) 108.3593 calculate D2E/DX2 analytically ! ! A9 A(9,2,19) 103.3222 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3626 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0541 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.583 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3572 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0348 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6049 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.147 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0152 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 104.0271 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9829 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.8221 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.0585 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1014 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6744 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5596 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.389 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 113.0475 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6091 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.4205 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.9627 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 107.0647 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 96.9329 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2853 calculate D2E/DX2 analytically ! ! A34 A(2,19,17) 116.5595 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.177 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3851 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 63.5639 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.277 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1609 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,19) -114.9821 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0772 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3176 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.494 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.1112 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.3924 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.7807 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.957 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.1302 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,4) -65.3435 calculate D2E/DX2 analytically ! ! D16 D(19,2,3,10) 114.4834 calculate D2E/DX2 analytically ! ! D17 D(1,2,19,17) -59.7422 calculate D2E/DX2 analytically ! ! D18 D(3,2,19,17) 57.2615 calculate D2E/DX2 analytically ! ! D19 D(9,2,19,17) 178.9072 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.0981 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2603 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9176 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5592 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.458 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) -179.6913 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.345 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) 0.1118 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0355 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.8091 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 61.8359 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.5881 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 1.8145 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -117.5405 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.4457 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) -0.5298 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.15 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 178.7658 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7402 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -128.8922 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.985 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.6473 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -60.615 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 119.7526 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) 52.8966 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -61.9286 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 168.5768 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) 53.7516 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) -68.4514 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) 176.7234 calculate D2E/DX2 analytically ! ! D50 D(5,17,19,2) 3.5555 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,2) -107.8291 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657045 0.907521 -0.085963 2 6 0 -0.522657 1.387299 -0.967161 3 6 0 0.801470 0.958991 -0.339432 4 6 0 0.819904 -0.483256 0.011144 5 6 0 -0.476309 -1.175365 -0.336206 6 6 0 -1.633036 -0.402820 0.205873 7 1 0 1.759140 2.860400 -0.426671 8 1 0 -2.410393 1.613649 0.228822 9 1 0 -0.571620 2.459782 -1.242691 10 6 0 1.804490 1.816593 -0.149021 11 6 0 1.854235 -1.125756 0.559224 12 1 0 -0.482093 -2.244914 -0.060643 13 1 0 -2.374318 -0.924447 0.798675 14 1 0 1.845512 -2.179055 0.797241 15 1 0 2.794354 -0.647937 0.795321 16 1 0 2.753131 1.535616 0.289096 17 16 0 -0.606102 -0.989721 -2.201612 18 8 0 0.639459 -1.486973 -2.768134 19 8 0 -0.664647 0.711135 -2.235246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526697 0.000000 4 C 2.842353 2.501705 1.484358 0.000000 5 C 2.407317 2.639602 2.487610 1.509912 0.000000 6 C 1.342660 2.411115 2.842306 2.461971 1.492881 7 H 3.949702 2.769252 2.130751 3.500555 4.614414 8 H 1.079463 2.246143 3.326794 3.857359 3.440718 9 H 2.219388 1.108392 2.225674 3.488540 3.747678 10 C 3.579471 2.503849 1.333337 2.506864 3.766815 11 C 4.108476 3.780861 2.502412 1.335305 2.497137 12 H 3.364373 3.743847 3.462696 2.191755 1.104493 13 H 2.157121 3.448333 3.863710 3.319324 2.225613 14 H 4.751306 4.630358 3.497053 2.132030 2.771813 15 H 4.796985 4.272130 2.800262 2.130846 3.500824 16 H 4.470440 3.511548 2.129912 2.808998 4.262594 17 S 3.029848 2.679749 3.040798 2.680725 1.879108 18 O 4.266331 3.585451 3.450736 2.960472 2.693754 19 O 2.375466 1.444090 2.409365 2.945629 2.683413 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.161240 4.401031 0.000000 9 H 3.379264 2.501765 2.502474 0.000000 10 C 4.107106 1.081055 4.236649 2.693642 0.000000 11 C 3.578904 4.107368 5.079425 4.689110 3.026797 12 H 2.188381 5.587606 4.323268 4.851744 4.661771 13 H 1.083056 5.736900 2.601531 4.343950 5.086636 14 H 3.950319 5.186668 5.728912 5.614504 4.106372 15 H 4.473177 3.856600 5.703077 5.014099 2.818780 16 H 4.796136 1.804271 5.164466 3.775503 1.082042 17 S 2.682355 4.854711 3.992495 3.580473 4.230778 18 O 3.896708 5.063180 5.281780 4.401200 4.373854 19 O 2.852671 3.710125 3.151792 2.012855 3.416286 11 12 13 14 15 11 C 0.000000 12 H 2.663678 0.000000 13 H 4.240109 2.462230 0.000000 14 H 1.079892 2.481541 4.402387 0.000000 15 H 1.080683 3.744077 5.176065 1.801284 0.000000 16 H 2.822035 4.988126 5.709844 3.857559 2.241845 17 S 3.700537 2.484881 3.483184 4.051918 4.545495 18 O 3.560544 3.027022 4.703341 3.826936 4.248031 19 O 4.186645 3.674296 3.847438 4.883653 4.795425 16 17 18 19 16 H 0.000000 17 S 4.885222 0.000000 18 O 4.790648 1.455894 0.000000 19 O 4.328195 1.702196 2.610813 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138657 -1.910708 0.863206 2 6 0 -0.458992 -1.404674 -0.527783 3 6 0 -1.375809 -0.189699 -0.409105 4 6 0 -0.852516 0.821831 0.542890 5 6 0 0.458079 0.401984 1.164100 6 6 0 0.349837 -0.985405 1.704589 7 1 0 -2.854549 -0.841563 -1.797809 8 1 0 -0.291362 -2.955274 1.088603 9 1 0 -0.818919 -2.181284 -1.231958 10 6 0 -2.509045 -0.087756 -1.104208 11 6 0 -1.443774 1.984797 0.827429 12 1 0 0.847011 1.137640 1.890354 13 1 0 0.657727 -1.170589 2.726313 14 1 0 -1.037658 2.708537 1.518397 15 1 0 -2.371465 2.306944 0.376334 16 1 0 -3.172040 0.764999 -1.040477 17 16 0 1.629757 0.258262 -0.297941 18 8 0 1.559298 1.516379 -1.027190 19 8 0 0.789502 -0.976856 -1.113985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571774 1.1200524 0.9692484 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.262022992723 -3.610715243126 1.631222965548 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 -0.867368812006 -2.654449665483 -0.997365397220 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 -2.599901305204 -0.358478255094 -0.773095693925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.611022053191 1.553035676526 1.025912767976 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 0.865644633403 0.759638852356 2.199829267314 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 0.661096590943 -1.862146126036 3.221205481659 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 -5.394316002163 -1.590324089312 -3.397366830863 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 -0.550595022503 -5.584657827006 2.057160671627 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 -1.547533468990 -4.122029766762 -2.328063283504 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 -4.741408744435 -0.165834953416 -2.086650962281 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 -2.728337824516 3.750722529878 1.563614626125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.600618687703 2.149828808835 3.572251346648 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 1.242924243794 -2.212092726954 5.151984734123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.960890330708 5.118392711055 2.869355127440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.481418966865 4.359492697200 0.711167562625 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.994287116074 1.445638063705 -1.966216087960 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 S17 Shell 17 SPD 6 bf 41 - 49 3.079794623067 0.488044123958 -0.563027638689 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 O18 Shell 18 SP 6 bf 50 - 53 2.946646330559 2.865541709997 -1.941107819024 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 O19 Shell 19 SP 6 bf 54 - 57 1.491942051078 -1.845990553461 -2.105125850012 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8256446754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-31-pdt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588746064E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51912 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18332 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11267 -1.03891 -1.01203 -0.98347 1 1 C 1S 0.17479 -0.27807 0.00480 0.27672 -0.30049 2 1PX 0.01775 -0.01207 0.01512 0.06689 0.02350 3 1PY 0.08758 -0.09799 -0.02366 0.08494 -0.02181 4 1PZ -0.02627 0.03716 -0.06068 0.12405 0.02407 5 2 C 1S 0.22338 -0.33409 0.13904 -0.14189 -0.26724 6 1PX 0.06391 -0.04645 0.18649 0.03328 0.13118 7 1PY 0.07648 -0.04941 -0.00382 -0.08527 0.04354 8 1PZ 0.03633 -0.04559 -0.08129 0.13520 -0.07863 9 3 C 1S 0.17635 -0.24560 -0.24597 -0.37357 -0.20961 10 1PX 0.07431 -0.05256 0.06643 0.10894 0.06538 11 1PY -0.00749 0.03893 -0.10347 -0.02033 0.14311 12 1PZ 0.03174 -0.02207 -0.04879 0.09209 0.09310 13 4 C 1S 0.20696 -0.17612 -0.39834 -0.10753 0.30626 14 1PX 0.06399 0.00077 0.04200 0.13482 0.01787 15 1PY -0.05380 0.06569 -0.04447 -0.02519 0.15538 16 1PZ -0.01203 0.01198 -0.01099 0.10159 0.08500 17 5 C 1S 0.28085 -0.14226 -0.20776 0.26616 0.19888 18 1PX -0.00423 0.07515 0.09090 0.02401 -0.04853 19 1PY -0.04014 0.08373 -0.03688 -0.11080 0.09280 20 1PZ -0.09239 -0.01364 -0.00233 0.05635 -0.02590 21 6 C 1S 0.19196 -0.24200 -0.09653 0.42527 -0.11819 22 1PX -0.01443 0.03865 0.01889 -0.01313 0.04364 23 1PY 0.03308 0.01110 -0.05247 -0.00773 0.12823 24 1PZ -0.08724 0.08994 0.00067 -0.06073 0.04410 25 7 H 1S 0.01492 -0.03801 -0.05853 -0.14599 -0.11135 26 8 H 1S 0.04185 -0.08237 0.00581 0.09551 -0.12748 27 9 H 1S 0.05774 -0.11222 0.05488 -0.08316 -0.13200 28 10 C 1S 0.04774 -0.10519 -0.19748 -0.38445 -0.23519 29 1PX 0.03650 -0.05630 -0.05596 -0.10651 -0.06224 30 1PY -0.00324 0.01249 -0.02152 0.00544 0.05225 31 1PZ 0.01944 -0.03234 -0.05839 -0.06060 -0.01993 32 11 C 1S 0.06486 -0.06310 -0.30870 -0.12957 0.35010 33 1PX 0.02936 -0.01298 -0.04959 0.01609 0.06923 34 1PY -0.04174 0.04183 0.11162 0.04107 -0.07957 35 1PZ -0.00969 0.00961 0.02887 0.04085 -0.00374 36 12 H 1S 0.08801 -0.03199 -0.09530 0.10509 0.10475 37 13 H 1S 0.04959 -0.06935 -0.03832 0.16652 -0.03881 38 14 H 1S 0.02276 -0.01772 -0.11013 -0.03093 0.14825 39 15 H 1S 0.01768 -0.02297 -0.11710 -0.07412 0.11962 40 16 H 1S 0.01417 -0.03212 -0.08921 -0.14879 -0.06590 41 17 S 1S 0.52369 0.27519 0.06827 0.03644 0.07436 42 1PX -0.16426 0.03673 -0.04437 -0.00563 -0.08416 43 1PY 0.11623 0.25315 -0.13543 0.00441 -0.14252 44 1PZ -0.07557 -0.14141 -0.08500 0.10359 0.03362 45 1D 0 -0.00732 -0.00597 -0.00680 0.00882 0.00348 46 1D+1 -0.00532 0.00457 0.01421 -0.01370 0.00086 47 1D-1 -0.03232 -0.04495 0.01442 -0.00069 0.03590 48 1D+2 -0.03508 -0.04619 -0.00453 0.00587 0.01430 49 1D-2 0.01162 -0.00745 0.01861 -0.00313 0.01023 50 18 O 1S 0.39637 0.50348 -0.06004 -0.05327 -0.24206 51 1PX -0.01746 0.01571 -0.00394 -0.00010 -0.02211 52 1PY -0.20282 -0.19109 -0.00581 0.01457 0.03559 53 1PZ 0.11915 0.11188 -0.02588 0.01017 -0.02478 54 19 O 1S 0.30073 -0.21558 0.60745 -0.25989 0.34545 55 1PX -0.03884 0.12738 -0.06895 0.07623 0.07505 56 1PY 0.09015 0.06128 0.01323 -0.00359 0.07361 57 1PZ 0.11813 -0.08205 0.09938 -0.00178 0.02978 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24501 0.25724 0.20441 0.09804 0.25373 2 1PX -0.04528 0.09330 -0.03757 -0.03834 -0.04298 3 1PY -0.05207 -0.00868 -0.04218 -0.10102 -0.18154 4 1PZ -0.10930 0.22489 -0.01643 -0.16441 -0.06085 5 2 C 1S 0.29068 -0.27971 -0.07807 0.18772 -0.12150 6 1PX 0.05513 0.08622 -0.09386 -0.02384 0.15177 7 1PY -0.10888 -0.05110 0.04011 -0.19323 -0.17693 8 1PZ 0.03287 0.04362 0.22747 0.01299 0.11054 9 3 C 1S -0.13215 -0.09592 0.13888 -0.23075 -0.18989 10 1PX 0.15592 -0.21685 0.08139 -0.10657 -0.08210 11 1PY -0.04147 0.10671 0.06991 -0.15821 0.15111 12 1PZ 0.09475 -0.06619 0.12683 -0.15695 0.06384 13 4 C 1S 0.13918 -0.08714 0.10103 -0.23437 0.21438 14 1PX -0.10260 -0.17594 -0.08183 0.05794 0.15821 15 1PY 0.16705 0.16043 -0.08148 0.21384 -0.01236 16 1PZ 0.03950 0.00586 -0.14278 0.11807 0.08639 17 5 C 1S -0.25433 -0.25340 -0.25985 0.11394 0.14316 18 1PX -0.09737 0.02555 -0.00986 0.20740 -0.15382 19 1PY 0.07344 -0.09295 -0.00739 0.09512 0.20618 20 1PZ -0.00908 0.07612 -0.23581 -0.02917 -0.08236 21 6 C 1S -0.12153 0.29845 -0.19101 -0.15814 -0.23643 22 1PX -0.06769 -0.02314 -0.07381 0.05040 -0.09729 23 1PY -0.14752 -0.21897 -0.18211 0.02657 -0.05531 24 1PZ -0.03702 0.03174 -0.12962 -0.05559 -0.15012 25 7 H 1S -0.14969 0.11614 -0.12186 0.16327 0.13556 26 8 H 1S 0.13056 0.14162 0.11742 0.08662 0.22416 27 9 H 1S 0.14408 -0.12941 -0.11490 0.16648 -0.05006 28 10 C 1S -0.34277 0.26859 -0.15559 0.18060 0.19701 29 1PX -0.02576 -0.05546 0.06125 -0.11009 -0.19198 30 1PY 0.00344 0.04796 0.02971 -0.05134 0.06715 31 1PZ -0.01155 -0.00382 0.06924 -0.10096 -0.07666 32 11 C 1S 0.35757 0.25566 -0.04408 0.23134 -0.22785 33 1PX 0.01893 -0.05855 -0.02285 -0.01673 0.15220 34 1PY -0.02912 0.02643 -0.05060 0.15032 -0.18550 35 1PZ -0.00137 -0.01492 -0.05667 0.06248 -0.01144 36 12 H 1S -0.10487 -0.11196 -0.21340 0.12155 0.08074 37 13 H 1S -0.06995 0.17006 -0.15520 -0.09673 -0.21096 38 14 H 1S 0.15744 0.11012 -0.06689 0.18572 -0.15582 39 15 H 1S 0.14680 0.15808 -0.00969 0.13274 -0.20945 40 16 H 1S -0.14248 0.16717 -0.07955 0.10323 0.18457 41 17 S 1S -0.21766 -0.00710 0.33602 0.32357 -0.13905 42 1PX 0.08108 0.04397 -0.06020 -0.02780 -0.02144 43 1PY 0.12331 -0.07303 -0.15272 -0.02176 0.03154 44 1PZ -0.08718 -0.13912 -0.05451 0.14795 0.01492 45 1D 0 -0.01270 -0.00577 -0.00592 0.00956 -0.00411 46 1D+1 0.00627 0.02019 0.01361 -0.01446 -0.00826 47 1D-1 -0.03084 0.00423 0.03084 0.01177 0.00712 48 1D+2 -0.01379 -0.01990 0.00462 0.00800 -0.00043 49 1D-2 -0.01009 0.01287 0.01618 -0.00281 -0.00903 50 18 O 1S 0.26606 0.06957 -0.32418 -0.28604 0.10069 51 1PX 0.01782 0.01649 -0.01954 -0.00494 -0.01571 52 1PY 0.00707 -0.02070 -0.10727 -0.07446 0.07160 53 1PZ -0.00612 -0.03373 0.01866 0.08743 -0.01645 54 19 O 1S -0.03114 0.24662 -0.15882 -0.17750 0.10964 55 1PX -0.16315 0.16532 0.24926 0.00999 0.05326 56 1PY -0.14717 0.05524 0.23773 -0.00804 -0.10399 57 1PZ -0.00913 -0.02203 0.10387 0.08502 -0.01874 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63744 -0.61304 -0.59769 -0.55691 1 1 C 1S -0.07377 0.04116 0.12634 0.07895 -0.01370 2 1PX 0.09071 -0.13089 -0.02192 0.11027 -0.12034 3 1PY 0.35223 0.07430 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17 S 1S 1.85370 42 1PX 0.00000 1.03385 43 1PY 0.00000 0.00000 0.76799 44 1PZ 0.00000 0.00000 0.00000 0.80302 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06490 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05176 47 1D-1 0.00000 0.06995 48 1D+2 0.00000 0.00000 0.08311 49 1D-2 0.00000 0.00000 0.00000 0.09427 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88301 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.73942 52 1PY 0.00000 1.41165 53 1PZ 0.00000 0.00000 1.61865 54 19 O 1S 0.00000 0.00000 0.00000 1.88041 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42544 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.61732 57 1PZ 0.00000 1.64923 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03394 3 1PY 1.07395 4 1PZ 1.01317 5 2 C 1S 1.10019 6 1PX 0.81679 7 1PY 0.97645 8 1PZ 0.95000 9 3 C 1S 1.10902 10 1PX 0.97874 11 1PY 0.97779 12 1PZ 0.98162 13 4 C 1S 1.08587 14 1PX 0.92588 15 1PY 0.95254 16 1PZ 0.94794 17 5 C 1S 1.13438 18 1PX 1.08971 19 1PY 1.06053 20 1PZ 1.13005 21 6 C 1S 1.10957 22 1PX 0.99173 23 1PY 0.94887 24 1PZ 1.04550 25 7 H 1S 0.84308 26 8 H 1S 0.83580 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12302 31 1PZ 1.03420 32 11 C 1S 1.12038 33 1PX 1.10698 34 1PY 1.04196 35 1PZ 1.09083 36 12 H 1S 0.82107 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 H 1S 0.83723 40 16 H 1S 0.83930 41 17 S 1S 1.85370 42 1PX 1.03385 43 1PY 0.76799 44 1PZ 0.80302 45 1D 0 0.06490 46 1D+1 0.05176 47 1D-1 0.06995 48 1D+2 0.08311 49 1D-2 0.09427 50 18 O 1S 1.88301 51 1PX 1.73942 52 1PY 1.41165 53 1PZ 1.61865 54 19 O 1S 1.88041 55 1PX 1.42544 56 1PY 1.61732 57 1PZ 1.64923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250181 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912232 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095672 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.843084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851079 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821075 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.850325 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839186 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822549 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652735 19 O 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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572394 Mulliken charges: 1 1 C -0.250181 2 C 0.156562 3 C -0.047168 4 C 0.087768 5 C -0.414664 6 C -0.095672 7 H 0.156916 8 H 0.164197 9 H 0.148921 10 C -0.311735 11 C -0.360155 12 H 0.178925 13 H 0.149675 14 H 0.160814 15 H 0.162772 16 H 0.160702 17 S 1.177451 18 O -0.652735 19 O -0.572394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085984 2 C 0.305483 3 C -0.047168 4 C 0.087768 5 C -0.235739 6 C 0.054003 10 C 0.005883 11 C -0.036569 17 S 1.177451 18 O -0.652735 19 O -0.572394 APT charges: 1 1 C -0.365474 2 C 0.368595 3 C -0.046920 4 C 0.177881 5 C -0.547184 6 C -0.051649 7 H 0.202098 8 H 0.202670 9 H 0.104676 10 C -0.393277 11 C -0.468870 12 H 0.170814 13 H 0.173209 14 H 0.205951 15 H 0.175474 16 H 0.170099 17 S 1.409618 18 O -0.714700 19 O -0.773005 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162804 2 C 0.473271 3 C -0.046920 4 C 0.177881 5 C -0.376370 6 C 0.121560 10 C -0.021080 11 C -0.087444 17 S 1.409618 18 O -0.714700 19 O -0.773005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7559 Y= -1.5140 Z= 3.5035 Tot= 3.8908 N-N= 3.528256446754D+02 E-N=-6.337233705747D+02 KE=-3.453661299534D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998801 2 O -1.112666 -0.981517 3 O -1.038913 -0.956326 4 O -1.012035 -1.000997 5 O -0.983467 -0.946019 6 O -0.903098 -0.878580 7 O -0.865724 -0.847362 8 O -0.798876 -0.728243 9 O -0.781785 -0.749512 10 O -0.711296 -0.715791 11 O -0.645865 -0.621761 12 O -0.637436 -0.550970 13 O -0.613036 -0.595425 14 O -0.597687 -0.544820 15 O -0.556913 -0.514857 16 O -0.547787 -0.455868 17 O -0.527848 -0.491459 18 O -0.519115 -0.510219 19 O -0.504806 -0.471596 20 O -0.494278 -0.421084 21 O -0.472671 -0.400634 22 O -0.467097 -0.398276 23 O -0.452902 -0.421650 24 O -0.433334 -0.421716 25 O -0.409206 -0.345617 26 O -0.397231 -0.289682 27 O -0.387885 -0.366428 28 O -0.360099 -0.364160 29 O -0.321860 -0.278936 30 V -0.008851 -0.212838 31 V -0.001724 -0.250444 32 V 0.017886 -0.189971 33 V 0.034454 -0.194847 34 V 0.041619 -0.142612 35 V 0.063326 -0.236810 36 V 0.113748 -0.216521 37 V 0.116541 -0.147296 38 V 0.126968 -0.230013 39 V 0.135465 -0.201808 40 V 0.136038 -0.215768 41 V 0.148333 -0.241104 42 V 0.183324 -0.237976 43 V 0.188807 -0.256912 44 V 0.201555 -0.213147 45 V 0.202659 -0.185798 46 V 0.203838 -0.173022 47 V 0.204271 -0.194922 48 V 0.206947 -0.169149 49 V 0.209800 -0.164277 50 V 0.211836 -0.215053 51 V 0.213483 -0.223917 52 V 0.221159 -0.246255 53 V 0.223841 -0.241931 54 V 0.228170 -0.129181 55 V 0.232249 -0.122757 56 V 0.235155 -0.246413 57 V 0.267656 -0.036073 Total kinetic energy from orbitals=-3.453661299534D+01 Exact polarizability: 89.157 7.464 110.080 9.815 12.799 79.828 Approx polarizability: 63.249 7.801 92.951 9.990 9.849 63.883 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4041 -0.1146 -0.0287 0.8497 1.4063 1.9313 Low frequencies --- 55.7102 111.1030 177.5666 Diagonal vibrational polarizability: 31.2460564 11.5883943 24.3977269 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.7102 111.1030 177.5666 Red. masses -- 4.0859 6.3261 5.3453 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3189 4.3192 4.9781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 8 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 16 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.4211 293.3228 302.7740 Red. masses -- 7.0787 6.4195 3.2788 Frc consts -- 0.2138 0.3254 0.1771 IR Inten -- 14.5685 5.3043 5.5045 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 8 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 0.05 0.10 -0.03 0.04 0.15 0.26 0.10 0.35 0.25 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 7 8 9 A A A Frequencies -- 345.4590 363.7187 392.4513 Red. masses -- 3.5134 6.8704 2.6570 Frc consts -- 0.2470 0.5355 0.2411 IR Inten -- 0.8970 35.0514 2.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.04 -0.08 12 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 13 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4350 470.6578 512.2325 Red. masses -- 3.3258 2.9834 3.6164 Frc consts -- 0.3888 0.3894 0.5591 IR Inten -- 12.2139 7.9520 10.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 0.23 0.23 -0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 8 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0234 614.5838 618.2881 Red. masses -- 2.7375 1.8401 1.2963 Frc consts -- 0.5095 0.4095 0.2920 IR Inten -- 9.0187 6.2770 5.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 7 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 8 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.14 0.04 0.08 0.05 0.10 0.00 0.00 0.02 0.02 13 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 14 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 15 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4354 698.0590 751.3149 Red. masses -- 6.4537 3.5327 4.7992 Frc consts -- 1.5113 1.0142 1.5961 IR Inten -- 59.8046 47.3727 3.1231 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3090 837.6051 864.4606 Red. masses -- 2.3194 3.9189 1.8652 Frc consts -- 0.9218 1.6199 0.8212 IR Inten -- 14.0273 3.1158 15.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0564 948.8248 966.8779 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9154 0.8406 0.8745 IR Inten -- 7.2862 9.8279 3.2056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 13 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.6156 1035.8495 1042.0088 Red. masses -- 1.3843 3.1527 1.4136 Frc consts -- 0.8646 1.9931 0.9043 IR Inten -- 15.0163 67.5002 132.0467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 3 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 7 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 -0.37 -0.26 0.45 8 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 -0.01 0.01 0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.09 0.11 -0.11 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 13 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 14 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 -0.08 -0.11 0.15 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 28 29 30 A A A Frequencies -- 1060.8801 1073.9950 1091.9145 Red. masses -- 2.0669 2.3432 1.9664 Frc consts -- 1.3706 1.5924 1.3813 IR Inten -- 9.5521 138.8601 118.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 13 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 14 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4942 1145.9400 1195.4484 Red. masses -- 1.7397 1.1683 1.4576 Frc consts -- 1.2823 0.9039 1.2273 IR Inten -- 52.3427 3.5749 6.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 34 35 36 A A A Frequencies -- 1198.6037 1225.3469 1258.0026 Red. masses -- 1.5033 2.2690 1.8273 Frc consts -- 1.2725 2.0073 1.7038 IR Inten -- 20.5710 13.9136 41.9401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 8 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3634 1312.6894 1330.4674 Red. masses -- 2.2571 2.4257 1.1565 Frc consts -- 2.2869 2.4627 1.2061 IR Inten -- 16.4487 0.2283 18.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 7 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 8 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.19 -0.01 0.00 0.00 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.04 0.01 12 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 13 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 16 1 -0.01 -0.01 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8166 1736.9081 1790.8810 Red. masses -- 1.4492 8.5750 9.7415 Frc consts -- 1.5580 15.2419 18.4081 IR Inten -- 40.2081 6.4301 6.4892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 8 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4059 2705.5391 2720.2309 Red. masses -- 9.9227 1.0676 1.0705 Frc consts -- 19.0138 4.6042 4.6670 IR Inten -- 0.5044 55.5507 39.8201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.6987 2729.3758 2757.8488 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8050 IR Inten -- 78.9323 75.9602 100.4359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 9 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 14 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9882 2781.0301 2789.7254 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8094 4.8370 IR Inten -- 157.5022 169.4352 124.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 8 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 12 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 13 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 14 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 15 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.775431611.300631862.00078 X 0.99514 -0.07506 0.06380 Y 0.07173 0.99602 0.05294 Z -0.06752 -0.04811 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05375 0.04652 Rotational constants (GHZ): 1.35718 1.12005 0.96925 Zero-point vibrational energy 353112.2 (Joules/Mol) 84.39585 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.15 159.85 255.48 325.77 422.03 (Kelvin) 435.62 497.04 523.31 564.65 640.88 677.17 736.99 808.63 884.25 889.58 907.05 1004.35 1080.97 1181.68 1205.13 1243.76 1341.02 1365.15 1391.12 1481.39 1490.35 1499.22 1526.37 1545.24 1571.02 1609.26 1648.75 1719.98 1724.52 1763.00 1809.98 1886.76 1888.66 1914.24 1943.52 2499.02 2576.68 2594.70 3892.66 3913.80 3918.79 3926.96 3967.92 3989.71 4001.28 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.448 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143801D-45 -45.842238 -105.555653 Total V=0 0.104780D+17 16.020278 36.888054 Vib (Bot) 0.234928D-59 -59.629066 -137.300997 Vib (Bot) 1 0.370852D+01 0.569200 1.310632 Vib (Bot) 2 0.184301D+01 0.265527 0.611398 Vib (Bot) 3 0.113207D+01 0.053874 0.124050 Vib (Bot) 4 0.871229D+00 -0.059868 -0.137850 Vib (Bot) 5 0.650769D+00 -0.186573 -0.429601 Vib (Bot) 6 0.627130D+00 -0.202642 -0.466601 Vib (Bot) 7 0.535638D+00 -0.271129 -0.624297 Vib (Bot) 8 0.502683D+00 -0.298706 -0.687795 Vib (Bot) 9 0.456657D+00 -0.340410 -0.783823 Vib (Bot) 10 0.386411D+00 -0.412950 -0.950854 Vib (Bot) 11 0.358181D+00 -0.445897 -1.026716 Vib (Bot) 12 0.317357D+00 -0.498452 -1.147729 Vib (Bot) 13 0.275996D+00 -0.559098 -1.287370 Vib (Bot) 14 0.239310D+00 -0.621039 -1.429996 Vib (Bot) 15 0.236952D+00 -0.625339 -1.439896 Vib (V=0) 0.171179D+03 2.233450 5.142710 Vib (V=0) 1 0.424207D+01 0.627578 1.445052 Vib (V=0) 2 0.240963D+01 0.381950 0.879472 Vib (V=0) 3 0.173757D+01 0.239943 0.552490 Vib (V=0) 4 0.150451D+01 0.177395 0.408467 Vib (V=0) 5 0.132067D+01 0.120794 0.278140 Vib (V=0) 6 0.130206D+01 0.114629 0.263944 Vib (V=0) 7 0.123274D+01 0.090871 0.209239 Vib (V=0) 8 0.120901D+01 0.082429 0.189799 Vib (V=0) 9 0.117715D+01 0.070833 0.163098 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111506D+01 0.047297 0.108905 Vib (V=0) 12 0.109221D+01 0.038307 0.088205 Vib (V=0) 13 0.107112D+01 0.029837 0.068701 Vib (V=0) 14 0.105432D+01 0.022972 0.052895 Vib (V=0) 15 0.105331D+01 0.022554 0.051933 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715013D+06 5.854314 13.480056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001108 -0.000013700 0.000008160 2 6 0.000002942 -0.000011436 -0.000013925 3 6 0.000012846 0.000010201 0.000017378 4 6 0.000002437 -0.000001424 -0.000011847 5 6 -0.000008478 0.000009296 0.000021467 6 6 0.000003741 0.000003968 -0.000002058 7 1 0.000000401 -0.000003088 -0.000000179 8 1 0.000001063 0.000001279 -0.000002104 9 1 0.000000722 0.000007953 -0.000000607 10 6 -0.000008712 -0.000008250 -0.000005871 11 6 -0.000005228 0.000000609 -0.000001718 12 1 0.000001555 0.000000459 0.000007386 13 1 0.000002029 0.000002232 -0.000006406 14 1 -0.000000326 0.000000080 -0.000002877 15 1 -0.000002272 0.000000508 -0.000001265 16 1 -0.000003368 0.000001105 0.000000962 17 16 0.000002365 0.000019215 -0.000017489 18 8 0.000006837 -0.000005237 -0.000004675 19 8 -0.000007445 -0.000013772 0.000015667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021467 RMS 0.000008008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016094 RMS 0.000004263 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00756 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09494 0.09669 0.09931 0.10450 Eigenvalues --- 0.10643 0.10689 0.13703 0.14378 0.15114 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28590 0.30253 0.32566 0.34546 Eigenvalues --- 0.36374 0.43387 0.48696 0.64543 0.77296 Eigenvalues --- 0.78141 Angle between quadratic step and forces= 72.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040588 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.00000 0.00000 0.00001 0.00001 2.86189 R2 2.53726 -0.00001 0.00000 -0.00001 -0.00001 2.53725 R3 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R4 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R5 2.09456 0.00001 0.00000 0.00003 0.00003 2.09459 R6 2.72894 -0.00001 0.00000 -0.00002 -0.00002 2.72892 R7 2.80503 -0.00001 0.00000 -0.00001 -0.00001 2.80502 R8 2.51964 -0.00002 0.00000 -0.00002 -0.00002 2.51962 R9 2.85332 -0.00001 0.00000 -0.00002 -0.00002 2.85330 R10 2.52336 -0.00001 0.00000 0.00000 0.00000 2.52336 R11 2.82114 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R13 3.55100 0.00002 0.00000 0.00016 0.00016 3.55116 R14 2.04668 -0.00001 0.00000 -0.00001 -0.00001 2.04666 R15 2.04290 0.00000 0.00000 -0.00001 -0.00001 2.04289 R16 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75124 0.00001 0.00000 0.00001 0.00001 2.75125 R20 3.21668 -0.00001 0.00000 -0.00012 -0.00012 3.21656 A1 2.00673 0.00000 0.00000 -0.00003 -0.00003 2.00670 A2 2.07739 0.00000 0.00000 -0.00001 -0.00001 2.07737 A3 2.19876 0.00000 0.00000 0.00004 0.00004 2.19880 A4 1.89815 0.00000 0.00000 -0.00006 -0.00006 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A7 1.99542 0.00000 0.00000 -0.00001 -0.00001 1.99541 A8 1.89123 0.00000 0.00000 0.00010 0.00010 1.89132 A9 1.80331 0.00000 0.00000 0.00001 0.00001 1.80332 A10 1.96110 -0.00001 0.00000 -0.00004 -0.00004 1.96106 A11 2.13025 0.00000 0.00000 0.00001 0.00001 2.13025 A12 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A13 1.96100 0.00000 0.00000 0.00004 0.00004 1.96104 A14 2.18227 0.00000 0.00000 -0.00001 -0.00001 2.18226 A15 2.13986 -0.00001 0.00000 -0.00003 -0.00003 2.13983 A16 1.92243 0.00000 0.00000 0.00015 0.00015 1.92258 A17 1.97249 0.00000 0.00000 -0.00003 -0.00003 1.97246 A18 1.81561 0.00000 0.00000 -0.00021 -0.00021 1.81540 A19 1.98938 0.00000 0.00000 -0.00003 -0.00003 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92088 0.00000 0.00000 0.00010 0.00010 1.92098 A22 2.02635 0.00000 0.00000 0.00003 0.00003 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 A25 2.15652 0.00000 0.00000 0.00001 0.00001 2.15653 A26 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A27 1.97305 0.00000 0.00000 -0.00001 -0.00001 1.97305 A28 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A29 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A30 1.97157 0.00000 0.00000 0.00002 0.00002 1.97159 A31 1.86863 0.00000 0.00000 -0.00002 -0.00002 1.86861 A32 1.69180 -0.00001 0.00000 -0.00008 -0.00008 1.69172 A33 1.94229 0.00000 0.00000 0.00013 0.00013 1.94242 A34 2.03435 0.00001 0.00000 0.00011 0.00011 2.03446 D1 -0.92811 0.00000 0.00000 -0.00011 -0.00011 -0.92822 D2 3.09595 0.00000 0.00000 -0.00006 -0.00006 3.09590 D3 1.10940 0.00000 0.00000 -0.00005 -0.00005 1.10935 D4 2.23886 0.00000 0.00000 -0.00004 -0.00004 2.23882 D5 -0.02026 0.00000 0.00000 0.00001 0.00001 -0.02025 D6 -2.00682 0.00000 0.00000 0.00002 0.00002 -2.00680 D7 0.03625 0.00000 0.00000 0.00005 0.00005 0.03630 D8 -3.11223 0.00000 0.00000 0.00014 0.00014 -3.11209 D9 -3.13276 0.00000 0.00000 -0.00002 -0.00002 -3.13279 D10 0.00194 0.00000 0.00000 0.00007 0.00007 0.00201 D11 0.87951 0.00000 0.00000 0.00039 0.00039 0.87990 D12 -2.26510 0.00000 0.00000 0.00038 0.00038 -2.26472 D13 -3.14084 0.00000 0.00000 0.00035 0.00035 -3.14049 D14 -0.00227 0.00000 0.00000 0.00034 0.00034 -0.00193 D15 -1.14046 0.00000 0.00000 0.00042 0.00042 -1.14004 D16 1.99811 0.00000 0.00000 0.00041 0.00041 1.99852 D17 -1.04270 0.00000 0.00000 -0.00010 -0.00010 -1.04280 D18 0.99940 0.00000 0.00000 -0.00014 -0.00014 0.99926 D19 3.12252 0.00000 0.00000 -0.00010 -0.00010 3.12242 D20 -0.00171 0.00000 0.00000 -0.00055 -0.00055 -0.00227 D21 3.12868 0.00000 0.00000 -0.00071 -0.00071 3.12797 D22 -3.14016 0.00000 0.00000 -0.00054 -0.00054 -3.14070 D23 -0.00976 0.00000 0.00000 -0.00070 -0.00070 -0.01046 D24 -0.00799 0.00000 0.00000 -0.00008 -0.00008 -0.00808 D25 -3.13620 0.00000 0.00000 -0.00014 -0.00014 -3.13635 D26 3.13016 0.00000 0.00000 -0.00009 -0.00009 3.13007 D27 0.00195 0.00000 0.00000 -0.00016 -0.00016 0.00180 D28 -0.87328 0.00000 0.00000 0.00047 0.00047 -0.87282 D29 -3.12081 0.00000 0.00000 0.00041 0.00041 -3.12040 D30 1.07924 0.00000 0.00000 0.00044 0.00044 1.07968 D31 2.27919 0.00000 0.00000 0.00062 0.00062 2.27981 D32 0.03167 0.00000 0.00000 0.00056 0.00056 0.03223 D33 -2.05147 0.00000 0.00000 0.00059 0.00059 -2.05088 D34 -3.13192 0.00000 0.00000 0.00014 0.00014 -3.13177 D35 -0.00925 0.00000 0.00000 0.00008 0.00008 -0.00917 D36 -0.00262 0.00000 0.00000 -0.00003 -0.00003 -0.00265 D37 3.12005 0.00000 0.00000 -0.00009 -0.00009 3.11996 D38 0.88558 0.00000 0.00000 -0.00019 -0.00019 0.88539 D39 -2.24959 0.00000 0.00000 -0.00028 -0.00028 -2.24987 D40 3.12388 0.00000 0.00000 -0.00013 -0.00013 3.12375 D41 -0.01130 0.00000 0.00000 -0.00022 -0.00022 -0.01152 D42 -1.05793 0.00000 0.00000 -0.00002 -0.00002 -1.05795 D43 2.09008 0.00000 0.00000 -0.00011 -0.00011 2.08997 D44 0.92322 0.00000 0.00000 -0.00006 -0.00006 0.92316 D45 -1.08086 0.00000 0.00000 -0.00016 -0.00016 -1.08102 D46 2.94222 0.00000 0.00000 0.00003 0.00003 2.94225 D47 0.93814 0.00000 0.00000 -0.00008 -0.00008 0.93807 D48 -1.19470 0.00000 0.00000 0.00005 0.00005 -1.19465 D49 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D50 0.06206 0.00000 0.00000 0.00012 0.00012 0.06218 D51 -1.88197 0.00000 0.00000 0.00014 0.00014 -1.88183 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.412852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,19) 1.4441 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0831 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0811 -DE/DX = 0.0 ! ! R16 R(10,16) 1.082 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9769 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0254 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.756 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.7141 -DE/DX = 0.0 ! ! A6 A(1,2,19) 106.7957 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3293 -DE/DX = 0.0 ! ! A8 A(3,2,19) 108.3593 -DE/DX = 0.0 ! ! A9 A(9,2,19) 103.3222 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3626 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0541 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.583 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3572 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0348 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6049 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.147 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0152 -DE/DX = 0.0 ! ! A18 A(4,5,17) 104.0271 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9829 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.8221 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.0585 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1014 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6744 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.5596 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.389 -DE/DX = 0.0 ! ! A27 A(7,10,16) 113.0475 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6091 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4205 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.9627 -DE/DX = 0.0 ! ! A31 A(5,17,18) 107.0647 -DE/DX = 0.0 ! ! A32 A(5,17,19) 96.9329 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2853 -DE/DX = 0.0 ! ! A34 A(2,19,17) 116.5595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3851 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 63.5639 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.277 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1609 -DE/DX = 0.0 ! ! D6 D(8,1,2,19) -114.9821 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0772 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3176 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.494 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.1112 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.3924 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7807 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.957 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1302 -DE/DX = 0.0 ! ! D15 D(19,2,3,4) -65.3435 -DE/DX = 0.0 ! ! D16 D(19,2,3,10) 114.4834 -DE/DX = 0.0 ! ! D17 D(1,2,19,17) -59.7422 -DE/DX = 0.0 ! ! D18 D(3,2,19,17) 57.2615 -DE/DX = 0.0 ! ! D19 D(9,2,19,17) 178.9072 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0981 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2603 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9176 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5592 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.458 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) -179.6913 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.345 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) 0.1118 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0355 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.8091 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 61.8359 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.5881 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8145 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -117.5405 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.4457 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) -0.5298 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.15 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 178.7658 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7402 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.8922 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.985 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6473 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -60.615 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 119.7526 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) 52.8966 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -61.9286 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 168.5768 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) 53.7516 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) -68.4514 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 176.7234 -DE/DX = 0.0 ! ! D50 D(5,17,19,2) 3.5555 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:21:33 2017.