Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo \product\ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.84277 0.77878 0.67361 C 1.38452 -0.04536 -0.44 H -0.59597 0.70577 2.32028 C -0.12711 0.09921 1.54939 C 0.73721 -1.38255 -0.60678 C 0.31324 -2.05964 0.55227 C -0.15592 -1.28618 1.62431 H 0.98633 -1.94404 -1.51284 H 0.21723 -3.13789 0.55781 H -0.63228 -1.77896 2.47302 C 1.20915 2.05296 0.88413 H 1.91355 2.58464 0.26335 H 0.81922 2.65487 1.69115 C 2.39082 0.33202 -1.23833 H 2.90711 1.27728 -1.13819 H 2.77243 -0.27528 -2.04646 O -0.84314 -0.80421 -1.17427 O -1.85093 1.57349 -0.58812 S -1.65019 0.1765 -0.40629 Add virtual bond connecting atoms O17 and C5 Dist= 3.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4729 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3424 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.495 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3388 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3877 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4077 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(5,17) 1.776 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4027 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0909 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.079 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4842 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.423 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.4243 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.9468 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 121.6276 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 114.9213 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 124.3311 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.7351 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.6256 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.4228 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.6465 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 117.9558 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9107 calculate D2E/DX2 analytically ! ! A12 A(2,5,17) 97.4507 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 120.2204 calculate D2E/DX2 analytically ! ! A14 A(6,5,17) 98.7275 calculate D2E/DX2 analytically ! ! A15 A(8,5,17) 96.031 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.6959 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.6653 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 121.0403 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 120.1501 calculate D2E/DX2 analytically ! ! A20 A(4,7,10) 120.1344 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.4435 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 123.756 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 123.218 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0238 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.3582 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.5739 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0679 calculate D2E/DX2 analytically ! ! A28 A(5,17,19) 122.2555 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 131.2438 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 7.3226 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -171.3968 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -173.0833 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 8.1973 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -175.2109 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 21.9178 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) 5.1892 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) -157.6821 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 0.6181 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -179.9667 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) -179.8125 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) -0.3972 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -34.8833 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 169.8328 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,17) 69.1597 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,6) 143.8865 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,8) -11.3974 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,17) -112.0706 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) 0.3747 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) -179.7653 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) -178.2742 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) 1.5858 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -25.2167 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 160.8069 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 172.6035 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) -1.373 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 33.5877 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -155.1907 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -171.9742 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.7526 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) -69.7091 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,9) 101.5125 calculate D2E/DX2 analytically ! ! D33 D(2,5,17,19) -54.8713 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) 65.0227 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) -173.0882 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,4) -3.3351 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 170.6829 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,4) -174.522 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,10) -0.504 calculate D2E/DX2 analytically ! ! D40 D(5,17,19,18) 102.1848 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842771 0.778776 0.673613 2 6 0 1.384520 -0.045359 -0.440002 3 1 0 -0.595965 0.705767 2.320277 4 6 0 -0.127114 0.099208 1.549388 5 6 0 0.737205 -1.382547 -0.606779 6 6 0 0.313244 -2.059643 0.552265 7 6 0 -0.155922 -1.286184 1.624312 8 1 0 0.986333 -1.944043 -1.512842 9 1 0 0.217231 -3.137895 0.557805 10 1 0 -0.632280 -1.778957 2.473017 11 6 0 1.209147 2.052956 0.884130 12 1 0 1.913552 2.584637 0.263351 13 1 0 0.819220 2.654870 1.691145 14 6 0 2.390819 0.332023 -1.238332 15 1 0 2.907106 1.277276 -1.138191 16 1 0 2.772430 -0.275278 -2.046459 17 8 0 -0.843139 -0.804209 -1.174272 18 8 0 -1.850932 1.573492 -0.588116 19 16 0 -1.650192 0.176499 -0.406286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487558 0.000000 3 H 2.187874 3.479318 0.000000 4 C 1.472913 2.502720 1.087201 0.000000 5 C 2.514332 1.494959 3.834847 2.755304 0.000000 6 C 2.889939 2.487884 3.405880 2.418431 1.407688 7 C 2.482997 2.859021 2.155429 1.387716 2.405146 8 H 3.494988 2.216876 4.921175 3.846023 1.094666 9 H 3.968000 3.452819 4.305965 3.403035 2.169764 10 H 3.457691 3.944429 2.489679 2.153088 3.393785 11 C 1.342417 2.487370 2.671304 2.458718 3.774681 12 H 2.139164 2.773348 3.749503 3.463462 4.228412 13 H 2.134398 3.486056 2.489490 2.728929 4.646280 14 C 2.500315 1.338800 4.660929 3.763718 2.464356 15 H 2.791526 2.134268 4.955717 4.221068 3.473547 16 H 3.497629 2.135383 5.601510 4.634405 2.727795 17 O 2.960205 2.465253 3.814839 2.957563 1.775953 18 O 3.078891 3.620879 3.284302 3.116727 3.928991 19 S 2.782766 3.042998 2.970802 2.480000 2.858406 6 7 8 9 10 6 C 0.000000 7 C 1.402726 0.000000 8 H 2.175104 3.402831 0.000000 9 H 1.082532 2.169220 2.510852 0.000000 10 H 2.159187 1.090891 4.305140 2.497282 0.000000 11 C 4.222114 3.682545 4.665953 5.294839 4.538609 12 H 4.920751 4.595453 4.952125 5.975917 5.514058 13 H 4.876443 4.060453 5.607447 5.933210 4.730433 14 C 3.639041 4.159232 2.688571 4.471121 5.231584 15 H 4.552009 4.856428 3.769168 5.441100 5.908353 16 H 3.998115 4.803305 2.501932 4.637436 5.854807 17 O 2.427811 2.921753 2.181930 3.093633 3.781179 18 O 4.379931 3.993200 4.612835 5.271395 4.700485 19 S 3.126377 2.914723 3.559835 3.924532 3.626340 11 12 13 14 15 11 C 0.000000 12 H 1.078998 0.000000 13 H 1.079637 1.800303 0.000000 14 C 2.977046 2.749019 4.055537 0.000000 15 H 2.752186 2.158857 3.776530 1.081704 0.000000 16 H 4.056215 3.775183 5.135220 1.080514 1.803750 17 O 4.075818 4.598954 4.789497 3.428354 4.289315 18 O 3.429501 3.989831 3.673434 4.467267 4.798880 19 S 3.655418 4.352909 4.079159 4.128711 4.745141 16 17 18 19 16 H 0.000000 17 O 3.756703 0.000000 18 O 5.188467 2.648148 0.000000 19 S 4.738550 1.484225 1.423007 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 -0.842771 -0.778776 0.673613 2 6 0 -1.384520 0.045358 -0.440002 3 1 0 0.595965 -0.705767 2.320277 4 6 0 0.127114 -0.099208 1.549388 5 6 0 -0.737206 1.382547 -0.606779 6 6 0 -0.313245 2.059643 0.552265 7 6 0 0.155921 1.286184 1.624312 8 1 0 -0.986334 1.944043 -1.512842 9 1 0 -0.217232 3.137895 0.557805 10 1 0 0.632279 1.778957 2.473017 11 6 0 -1.209146 -2.052956 0.884130 12 1 0 -1.913551 -2.584638 0.263351 13 1 0 -0.819219 -2.654870 1.691145 14 6 0 -2.390819 -0.332024 -1.238332 15 1 0 -2.907105 -1.277277 -1.138191 16 1 0 -2.772430 0.275277 -2.046459 17 8 0 0.843139 0.804209 -1.174272 18 8 0 1.850933 -1.573491 -0.588116 19 16 0 1.650192 -0.176498 -0.406286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2806337 1.0946317 0.9376959 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.592605562164 -1.471673976825 1.272944239871 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.616363514222 0.085715003443 -0.831483127603 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 H3 Shell 3 S 6 bf 9 - 9 1.126211392524 -1.333705723339 4.384688232753 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 C4 Shell 4 SP 6 bf 10 - 13 0.240210883358 -0.187475733420 2.927919143899 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 14 - 17 -1.393116593366 2.612634668737 -1.146645982867 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 18 - 21 -0.591946995085 3.892161039292 1.043629753097 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 C7 Shell 7 SP 6 bf 22 - 25 0.294648921455 2.430535758064 3.069504984679 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 H8 Shell 8 S 6 bf 26 - 26 -1.863900768652 3.673708119035 -2.858856912008 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 -0.410509647888 5.929762104161 1.054098835873 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 H10 Shell 10 S 6 bf 28 - 28 1.194834658558 3.361742183723 4.673325002290 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 C11 Shell 11 SP 6 bf 29 - 32 -2.284954767201 -3.879525536147 1.670763716187 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 33 - 33 -3.616086846245 -4.884257622453 0.497661417141 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 34 - 34 -1.548099007346 -5.016977816106 3.195801051318 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 C14 Shell 14 SP 6 bf 35 - 38 -4.517992707224 -0.627434490110 -2.340108191269 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 H15 Shell 15 S 6 bf 39 - 39 -5.493632929660 -2.413704230741 -2.150869126596 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 -5.239133509195 0.520197751684 -3.867246901860 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 O17 Shell 17 SP 6 bf 41 - 44 1.593301260130 1.519735596621 -2.219052335197 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 O18 Shell 18 SP 6 bf 45 - 48 3.497756075141 -2.973467251908 -1.111378024049 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 S19 Shell 19 SPD 6 bf 49 - 57 3.118411248902 -0.333533245117 -0.767769121306 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 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 349.3230939952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112164613302E-01 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.59D-04 Max=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.07D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.61D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.64D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.03D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.38D-09 Max=5.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.17296 -1.11149 -1.07277 -1.01018 -0.98696 Alpha occ. eigenvalues -- -0.89640 -0.84438 -0.77790 -0.75335 -0.71434 Alpha occ. eigenvalues -- -0.63127 -0.61189 -0.60190 -0.58496 -0.55498 Alpha occ. eigenvalues -- -0.54214 -0.52104 -0.51741 -0.50823 -0.48846 Alpha occ. eigenvalues -- -0.47790 -0.45517 -0.44818 -0.43258 -0.42556 Alpha occ. eigenvalues -- -0.40019 -0.36676 -0.35597 -0.29936 Alpha virt. eigenvalues -- -0.02984 -0.02256 0.01412 0.03368 0.04827 Alpha virt. eigenvalues -- 0.08300 0.10129 0.13516 0.14214 0.15648 Alpha virt. eigenvalues -- 0.17093 0.17658 0.19239 0.19883 0.21108 Alpha virt. eigenvalues -- 0.21228 0.21447 0.21722 0.22331 0.22700 Alpha virt. eigenvalues -- 0.23134 0.23357 0.24251 0.26265 0.27358 Alpha virt. eigenvalues -- 0.27800 0.28716 0.31489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17296 -1.11149 -1.07277 -1.01018 -0.98696 1 1 C 1S 0.09555 -0.22664 -0.29477 -0.25633 -0.36649 2 1PX 0.02854 -0.01077 0.00719 0.10637 -0.05483 3 1PY 0.02258 -0.06679 -0.03187 0.11287 0.12557 4 1PZ -0.01154 0.02022 0.01248 0.08509 -0.13406 5 2 C 1S 0.07852 -0.26773 -0.29636 -0.33417 0.24859 6 1PX 0.03396 -0.05213 -0.00211 0.10914 -0.06869 7 1PY 0.00233 -0.03566 0.00367 0.12692 0.14148 8 1PZ 0.01487 -0.02942 -0.03415 0.05768 -0.15799 9 3 H 1S 0.03186 -0.05869 -0.07630 0.05005 -0.15928 10 4 C 1S 0.09842 -0.21636 -0.22794 0.17027 -0.34124 11 1PX 0.00279 0.04249 0.05637 0.04353 0.04977 12 1PY 0.00698 -0.06178 -0.02787 0.17091 0.05557 13 1PZ -0.04454 0.05667 0.04224 0.03095 0.01405 14 5 C 1S 0.07148 -0.29525 -0.20499 0.08247 0.37384 15 1PX 0.02458 -0.03982 0.05669 0.08048 -0.04382 16 1PY -0.03276 0.05416 0.02809 0.11202 -0.01095 17 1PZ 0.02122 -0.06779 -0.07029 0.10911 -0.00881 18 6 C 1S 0.05867 -0.25465 -0.19507 0.34533 0.16914 19 1PX 0.00642 -0.00654 0.01529 0.04335 -0.04914 20 1PY -0.03567 0.10592 0.07361 -0.07002 -0.00997 21 1PZ -0.00439 0.02322 -0.00508 0.06149 -0.12031 22 7 C 1S 0.07084 -0.24352 -0.21217 0.40411 -0.12132 23 1PX -0.00229 0.02939 0.03522 -0.01526 -0.01742 24 1PY -0.02437 0.03688 0.04027 0.00706 0.11845 25 1PZ -0.02935 0.08316 0.05098 -0.06815 -0.04956 26 8 H 1S 0.01643 -0.09427 -0.06644 0.00999 0.17694 27 9 H 1S 0.01306 -0.07217 -0.05674 0.12743 0.07073 28 10 H 1S 0.01798 -0.06980 -0.06460 0.15683 -0.05234 29 11 C 1S 0.03236 -0.08408 -0.15866 -0.28070 -0.36249 30 1PX 0.01149 -0.01260 -0.01829 -0.00018 -0.05818 31 1PY 0.02178 -0.05522 -0.08034 -0.08495 -0.11002 32 1PZ -0.00549 0.01178 0.01696 0.04588 -0.01487 33 12 H 1S 0.00967 -0.02950 -0.05891 -0.12938 -0.11690 34 13 H 1S 0.01105 -0.02549 -0.05284 -0.09108 -0.15537 35 14 C 1S 0.02163 -0.11238 -0.17019 -0.36807 0.27061 36 1PX 0.01560 -0.05374 -0.06087 -0.08461 0.06380 37 1PY 0.00338 -0.02317 -0.02076 -0.00557 0.07523 38 1PZ 0.00989 -0.04022 -0.05621 -0.07762 0.01893 39 15 H 1S 0.00708 -0.03613 -0.06318 -0.15694 0.07410 40 16 H 1S 0.00620 -0.03868 -0.05717 -0.13009 0.12931 41 17 O 1S 0.34709 -0.41913 0.54327 -0.08901 0.01408 42 1PX 0.07902 0.01012 0.13004 -0.02541 -0.08466 43 1PY -0.15555 0.04190 -0.11891 0.04110 0.03950 44 1PZ 0.10409 -0.10742 0.07371 0.01529 0.00223 45 18 O 1S 0.52202 0.42851 -0.26040 0.04780 0.09180 46 1PX -0.06077 -0.00341 0.00060 0.00312 0.00587 47 1PY 0.27471 0.13865 -0.04851 0.00950 0.01503 48 1PZ 0.01961 0.02335 -0.03244 0.00906 -0.00619 49 19 S 1S 0.60940 0.02625 0.13237 -0.00424 -0.02631 50 1PX -0.09412 0.15830 -0.11030 0.01804 0.02700 51 1PY -0.16387 -0.30554 0.25368 -0.02646 -0.03980 52 1PZ -0.12737 0.02402 -0.14073 0.04632 -0.02320 53 1D 0 -0.04410 -0.01798 0.00705 -0.00226 -0.00808 54 1D+1 0.01848 -0.01586 0.03079 -0.00768 -0.00032 55 1D-1 -0.01227 0.02835 -0.04119 0.00898 0.00880 56 1D+2 -0.06890 -0.04025 0.01055 -0.00369 -0.00639 57 1D-2 -0.05270 0.01112 -0.02920 0.00226 -0.00167 6 7 8 9 10 O O O O O Eigenvalues -- -0.89640 -0.84438 -0.77790 -0.75335 -0.71434 1 1 C 1S -0.14331 -0.12054 -0.17001 -0.12741 0.20887 2 1PX 0.03474 -0.14029 0.08116 0.12178 0.12233 3 1PY 0.14972 -0.24964 -0.12955 -0.08361 0.07475 4 1PZ -0.01365 -0.01622 0.19018 0.15573 0.12234 5 2 C 1S 0.11055 -0.15345 -0.19567 -0.17258 -0.18934 6 1PX -0.17610 -0.16987 -0.07111 -0.06744 -0.06982 7 1PY -0.10212 -0.12041 0.12153 0.12057 -0.16775 8 1PZ -0.11340 -0.08067 -0.18638 -0.12721 0.07701 9 3 H 1S 0.10383 -0.12328 0.20321 0.14678 0.06131 10 4 C 1S 0.24483 -0.28356 0.24066 0.15896 0.13102 11 1PX 0.06426 0.04146 0.07575 0.08572 -0.12044 12 1PY 0.16229 0.08736 -0.01041 -0.10651 -0.22917 13 1PZ 0.07225 0.05202 0.16881 0.03561 -0.10508 14 5 C 1S -0.35047 -0.15911 0.17258 0.16473 -0.13182 15 1PX -0.06240 0.05595 0.04524 -0.06871 0.13203 16 1PY -0.10937 0.15078 0.06985 0.14818 0.20919 17 1PZ -0.04024 0.07722 -0.19346 -0.00051 0.12689 18 6 C 1S -0.20403 0.34941 -0.13896 0.03846 0.25018 19 1PX 0.07409 0.07946 -0.01193 -0.07211 -0.01390 20 1PY -0.02365 0.08127 -0.00327 0.03513 0.13314 21 1PZ 0.21700 0.15038 -0.10818 -0.16758 -0.08584 22 7 C 1S 0.31337 0.23327 0.03437 -0.14349 -0.22418 23 1PX 0.05218 -0.00567 0.06050 0.01983 -0.09632 24 1PY -0.11710 0.26327 -0.16124 -0.10265 0.02279 25 1PZ 0.09643 -0.04365 0.12102 -0.01539 -0.15896 26 8 H 1S -0.16062 -0.06777 0.19216 0.13023 -0.07532 27 9 H 1S -0.10089 0.20902 -0.06595 0.03386 0.19530 28 10 H 1S 0.16548 0.15321 0.04447 -0.09500 -0.19946 29 11 C 1S -0.29716 0.34121 0.15935 0.08553 -0.24839 30 1PX -0.02223 -0.05362 0.01762 0.03388 0.09166 31 1PY -0.03362 -0.06570 -0.10272 -0.08386 0.20454 32 1PZ -0.00352 -0.02358 0.08157 0.07433 0.01275 33 12 H 1S -0.11290 0.20894 0.07635 0.03212 -0.20953 34 13 H 1S -0.13212 0.15739 0.14742 0.10706 -0.16335 35 14 C 1S 0.38901 0.22987 0.14838 0.13928 0.22325 36 1PX 0.01336 -0.06530 -0.07991 -0.09372 -0.17307 37 1PY 0.00299 -0.06406 0.03128 0.03071 -0.11280 38 1PZ 0.01374 -0.02173 -0.11553 -0.11015 -0.08885 39 15 H 1S 0.16941 0.16110 0.07488 0.07322 0.19926 40 16 H 1S 0.17122 0.10835 0.14720 0.14430 0.14813 41 17 O 1S -0.05107 0.03192 0.32029 -0.36152 0.10860 42 1PX 0.10954 0.09844 -0.19056 0.12912 0.02580 43 1PY -0.07055 -0.00456 0.17121 -0.12033 0.07553 44 1PZ -0.01081 -0.01183 -0.09769 0.13149 -0.02305 45 18 O 1S -0.07070 0.01910 0.27451 -0.39190 0.11241 46 1PX 0.00170 0.01460 0.02057 -0.03107 0.00542 47 1PY 0.00863 0.00603 -0.11752 0.19713 -0.07388 48 1PZ 0.00139 -0.01553 -0.00433 0.04484 0.00006 49 19 S 1S 0.06499 0.01004 -0.28167 0.41856 -0.11752 50 1PX -0.00389 0.04229 0.00743 0.00377 -0.00862 51 1PY 0.03602 0.02558 -0.05742 0.05117 -0.00057 52 1PZ 0.00515 -0.05861 0.01952 0.06089 0.00809 53 1D 0 0.00808 -0.00120 -0.00460 0.00573 -0.00128 54 1D+1 0.00278 0.00645 -0.00561 -0.00253 -0.00352 55 1D-1 -0.00825 -0.00730 0.01043 -0.00404 -0.00559 56 1D+2 0.00184 -0.01128 -0.00678 0.00763 -0.00612 57 1D-2 -0.00172 -0.00632 0.00132 0.00319 0.00067 11 12 13 14 15 O O O O O Eigenvalues -- -0.63127 -0.61189 -0.60190 -0.58496 -0.55498 1 1 C 1S 0.09781 -0.11765 0.12085 0.14154 -0.01756 2 1PX -0.02763 0.07381 0.17307 -0.15200 -0.01391 3 1PY -0.11846 0.09497 -0.08326 -0.03874 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1.12107 30 1PX 1.09136 31 1PY 1.03775 32 1PZ 1.11881 33 12 H 1S 0.84200 34 13 H 1S 0.83965 35 14 C 1S 1.12314 36 1PX 1.02983 37 1PY 1.11912 38 1PZ 1.04940 39 15 H 1S 0.83858 40 16 H 1S 0.84439 41 17 O 1S 1.88543 42 1PX 1.49135 43 1PY 1.55110 44 1PZ 1.65210 45 18 O 1S 1.87422 46 1PX 1.59513 47 1PY 1.43903 48 1PZ 1.67556 49 19 S 1S 1.89068 50 1PX 0.82069 51 1PY 0.78610 52 1PZ 0.88563 53 1D 0 0.06598 54 1D+1 0.02537 55 1D-1 0.09206 56 1D+2 0.13081 57 1D-2 0.15344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.924133 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.032511 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.835558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.355141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.848776 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.374142 7 C 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 H 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 C 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 O 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 S 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 H 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 C 4.000679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833232 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866064 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368989 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 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 S 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 H 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 C 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 H 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 0.839653 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.321503 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838584 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844387 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.579978 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.583935 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.850760 Mulliken charges: 1 1 C 0.075867 2 C -0.032511 3 H 0.164442 4 C -0.355141 5 C 0.151224 6 C -0.374142 7 C -0.000679 8 H 0.140029 9 H 0.166768 10 H 0.133936 11 C -0.368989 12 H 0.157996 13 H 0.160347 14 C -0.321503 15 H 0.161416 16 H 0.155613 17 O -0.579978 18 O -0.583935 19 S 1.149240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075867 2 C -0.032511 4 C -0.190699 5 C 0.291253 6 C -0.207375 7 C 0.133257 11 C -0.050645 14 C -0.004474 17 O -0.579978 18 O -0.583935 19 S 1.149240 APT charges: 1 1 C 0.075867 2 C -0.032511 3 H 0.164442 4 C -0.355141 5 C 0.151224 6 C -0.374142 7 C -0.000679 8 H 0.140029 9 H 0.166768 10 H 0.133936 11 C -0.368989 12 H 0.157996 13 H 0.160347 14 C -0.321503 15 H 0.161416 16 H 0.155613 17 O -0.579978 18 O -0.583935 19 S 1.149240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.075867 2 C -0.032511 4 C -0.190699 5 C 0.291253 6 C -0.207375 7 C 0.133257 11 C -0.050645 14 C -0.004474 17 O -0.579978 18 O -0.583935 19 S 1.149240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0840 Y= 0.9096 Z= 0.8324 Tot= 1.2359 N-N= 3.493230939952D+02 E-N=-6.269468129727D+02 KE=-3.454753717626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172958 -0.914266 2 O -1.111491 -1.003031 3 O -1.072767 -0.965250 4 O -1.010178 -1.022185 5 O -0.986963 -1.002471 6 O -0.896403 -0.906352 7 O -0.844376 -0.863675 8 O -0.777905 -0.731642 9 O -0.753352 -0.676575 10 O -0.714341 -0.725642 11 O -0.631268 -0.625315 12 O -0.611888 -0.559882 13 O -0.601900 -0.577384 14 O -0.584957 -0.537072 15 O -0.554981 -0.418344 16 O -0.542145 -0.448890 17 O -0.521043 -0.467338 18 O -0.517414 -0.490924 19 O -0.508235 -0.529584 20 O -0.488457 -0.478180 21 O -0.477903 -0.370205 22 O -0.455169 -0.403380 23 O -0.448182 -0.411611 24 O -0.432584 -0.376730 25 O -0.425563 -0.394158 26 O -0.400194 -0.395869 27 O -0.366758 -0.338253 28 O -0.355970 -0.306343 29 O -0.299358 -0.333217 30 V -0.029837 -0.230525 31 V -0.022561 -0.210510 32 V 0.014118 -0.145178 33 V 0.033682 -0.256123 34 V 0.048271 -0.236018 35 V 0.083005 -0.171392 36 V 0.101287 -0.115634 37 V 0.135159 -0.221120 38 V 0.142141 -0.228359 39 V 0.156481 -0.234831 40 V 0.170935 -0.183370 41 V 0.176580 -0.214768 42 V 0.192392 -0.250790 43 V 0.198832 -0.203434 44 V 0.211078 -0.245778 45 V 0.212277 -0.196317 46 V 0.214467 -0.228573 47 V 0.217220 -0.216408 48 V 0.223306 -0.256908 49 V 0.227005 -0.233251 50 V 0.231341 -0.234771 51 V 0.233569 -0.241142 52 V 0.242510 -0.253467 53 V 0.262651 -0.065139 54 V 0.273578 -0.126087 55 V 0.277999 -0.110057 56 V 0.287157 -0.106950 57 V 0.314894 -0.044337 Total kinetic energy from orbitals=-3.454753717626D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.094 -17.776 127.842 11.089 -5.899 78.778 Calling FoFJK, ICntrl= 100147 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 0.000000101 0.000014313 -0.000001541 2 6 0.000008820 0.000017634 0.000007415 3 1 0.000000145 0.000001935 0.000000216 4 6 -0.006414466 0.000300845 -0.008237022 5 6 0.000394230 -0.000026209 -0.000062609 6 6 -0.000045125 -0.000109924 0.000165949 7 6 -0.000010259 0.000023669 0.000028372 8 1 -0.000003404 -0.000011516 0.000001439 9 1 -0.000005336 -0.000004603 -0.000002375 10 1 -0.000001943 -0.000001019 -0.000002444 11 6 -0.000008835 -0.000007957 -0.000005096 12 1 -0.000000469 -0.000000284 -0.000000399 13 1 0.000000411 -0.000001597 0.000000771 14 6 -0.000002030 -0.000001142 -0.000000985 15 1 0.000000872 -0.000000570 0.000001162 16 1 -0.000000252 0.000000600 0.000000108 17 8 -0.000374707 0.000149709 -0.000110979 18 8 -0.000014630 -0.000000399 0.000002416 19 16 0.006476878 -0.000343488 0.008215600 ------------------------------------------------------------------- Cartesian Forces: Max 0.008237022 RMS 0.001960254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029046152 RMS 0.004340277 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13213 0.00227 0.01052 0.01124 0.01467 Eigenvalues --- 0.01693 0.01751 0.01910 0.01961 0.02063 Eigenvalues --- 0.02574 0.02993 0.04286 0.04445 0.04821 Eigenvalues --- 0.05328 0.06546 0.06899 0.07729 0.08531 Eigenvalues --- 0.08598 0.10235 0.10390 0.10683 0.10795 Eigenvalues --- 0.10911 0.13962 0.14464 0.14804 0.15881 Eigenvalues --- 0.17084 0.18551 0.21979 0.25923 0.26499 Eigenvalues --- 0.26839 0.26953 0.27312 0.27936 0.28072 Eigenvalues --- 0.28146 0.36329 0.37331 0.38805 0.44496 Eigenvalues --- 0.50251 0.52375 0.59809 0.65649 0.75638 Eigenvalues --- 0.77102 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.64926 0.30916 -0.23781 -0.19412 0.19003 D15 D6 R7 D23 D31 1 -0.18617 0.18185 0.18030 -0.17135 0.14242 RFO step: Lambda0=3.592607508D-03 Lambda=-6.44269440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05122736 RMS(Int)= 0.00715646 Iteration 2 RMS(Cart)= 0.01105631 RMS(Int)= 0.00062766 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00062764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81108 -0.00207 0.00000 -0.00142 -0.00155 2.80953 R2 2.78340 -0.00095 0.00000 0.01104 0.01059 2.79399 R3 2.53680 -0.00001 0.00000 -0.00164 -0.00164 2.53516 R4 2.82506 -0.00137 0.00000 -0.01451 -0.01416 2.81091 R5 2.52997 0.00000 0.00000 0.00231 0.00231 2.53228 R6 2.05451 0.00000 0.00000 0.00475 0.00475 2.05926 R7 2.62240 0.00001 0.00000 -0.00855 -0.00879 2.61361 R8 2.66014 -0.00175 0.00000 -0.03651 -0.03615 2.62399 R9 2.06862 0.00000 0.00000 -0.00854 -0.00854 2.06007 R10 3.35607 -0.00807 0.00000 0.26651 0.26651 3.62258 R11 2.65077 -0.00172 0.00000 0.02079 0.02091 2.67168 R12 2.04569 0.00001 0.00000 0.00347 0.00347 2.04916 R13 2.06148 0.00000 0.00000 -0.00058 -0.00058 2.06090 R14 2.03901 0.00000 0.00000 0.00125 0.00125 2.04026 R15 2.04022 0.00000 0.00000 0.00096 0.00096 2.04118 R16 2.04412 0.00000 0.00000 -0.00053 -0.00053 2.04360 R17 2.04188 0.00000 0.00000 0.00008 0.00008 2.04195 R18 2.80478 0.00051 0.00000 -0.03671 -0.03671 2.76807 R19 2.68909 0.00000 0.00000 0.00281 0.00281 2.69191 A1 2.01453 -0.00076 0.00000 -0.00301 -0.00329 2.01124 A2 2.14583 0.00038 0.00000 0.00609 0.00623 2.15206 A3 2.12280 0.00039 0.00000 -0.00307 -0.00294 2.11986 A4 2.00576 -0.00248 0.00000 0.00618 0.00674 2.01250 A5 2.16999 0.00137 0.00000 -0.00405 -0.00434 2.16564 A6 2.10722 0.00115 0.00000 -0.00215 -0.00242 2.10481 A7 2.03550 -0.00096 0.00000 -0.00493 -0.00476 2.03074 A8 2.10177 0.00181 0.00000 -0.00384 -0.00468 2.09710 A9 2.10568 -0.00108 0.00000 0.00035 0.00048 2.10615 A10 2.05872 0.00509 0.00000 0.02428 0.02181 2.08053 A11 2.04048 -0.00215 0.00000 0.00737 0.00426 2.04473 A12 1.70084 -0.00630 0.00000 -0.06234 -0.06190 1.63893 A13 2.09824 -0.00130 0.00000 0.02109 0.01833 2.11657 A14 1.72312 -0.00741 0.00000 -0.05286 -0.05230 1.67082 A15 1.67606 0.00987 0.00000 -0.00618 -0.00575 1.67031 A16 2.05418 -0.00323 0.00000 0.00361 0.00428 2.05846 A17 2.10601 0.00199 0.00000 0.00919 0.00876 2.11477 A18 2.11255 0.00087 0.00000 -0.01520 -0.01559 2.09696 A19 2.09702 -0.00063 0.00000 -0.00394 -0.00388 2.09314 A20 2.09674 0.00013 0.00000 0.00721 0.00709 2.10383 A21 2.08468 0.00030 0.00000 -0.00528 -0.00542 2.07926 A22 2.15995 0.00000 0.00000 -0.00102 -0.00102 2.15893 A23 2.15056 0.00000 0.00000 0.00126 0.00126 2.15182 A24 1.97264 0.00000 0.00000 -0.00024 -0.00024 1.97240 A25 2.15301 0.00000 0.00000 0.00120 0.00120 2.15421 A26 2.15677 0.00000 0.00000 -0.00108 -0.00108 2.15569 A27 1.97341 0.00000 0.00000 -0.00012 -0.00012 1.97329 A28 2.13376 -0.02905 0.00000 -0.02999 -0.02999 2.10377 A29 2.29064 0.00003 0.00000 0.00626 0.00626 2.29690 D1 0.12780 -0.00225 0.00000 -0.05297 -0.05250 0.07531 D2 -2.99144 -0.00415 0.00000 -0.05179 -0.05139 -3.04283 D3 -3.02087 -0.00031 0.00000 -0.05212 -0.05179 -3.07267 D4 0.14307 -0.00221 0.00000 -0.05094 -0.05068 0.09238 D5 -3.05801 0.00121 0.00000 -0.00018 -0.00021 -3.05822 D6 0.38254 0.00226 0.00000 0.03019 0.03033 0.41287 D7 0.09057 -0.00070 0.00000 -0.00106 -0.00094 0.08963 D8 -2.75207 0.00035 0.00000 0.02931 0.02960 -2.72247 D9 0.01079 -0.00103 0.00000 -0.00426 -0.00418 0.00661 D10 -3.14101 -0.00103 0.00000 -0.00462 -0.00454 3.13764 D11 -3.13832 0.00103 0.00000 -0.00335 -0.00344 3.14143 D12 -0.00693 0.00103 0.00000 -0.00371 -0.00379 -0.01072 D13 -0.60883 0.00004 0.00000 0.05901 0.05941 -0.54942 D14 2.96414 -0.00349 0.00000 -0.07125 -0.07110 2.89304 D15 1.20706 -0.01088 0.00000 -0.03213 -0.03227 1.17479 D16 2.51129 0.00188 0.00000 0.05785 0.05831 2.56960 D17 -0.19892 -0.00165 0.00000 -0.07241 -0.07220 -0.27112 D18 -1.95600 -0.00904 0.00000 -0.03329 -0.03337 -1.98937 D19 0.00654 0.00099 0.00000 0.00103 0.00108 0.00762 D20 -3.13750 0.00099 0.00000 0.00318 0.00322 -3.13427 D21 -3.11147 -0.00098 0.00000 0.00218 0.00213 -3.10934 D22 0.02768 -0.00098 0.00000 0.00432 0.00428 0.03196 D23 -0.44011 -0.00206 0.00000 -0.01693 -0.01717 -0.45729 D24 2.80661 0.00018 0.00000 0.00554 0.00534 2.81195 D25 3.01250 -0.00101 0.00000 0.01560 0.01564 3.02814 D26 -0.02396 0.00123 0.00000 0.03808 0.03816 0.01420 D27 0.58622 -0.00002 0.00000 -0.04711 -0.04746 0.53875 D28 -2.70859 -0.00260 0.00000 -0.06595 -0.06659 -2.77518 D29 -3.00152 0.00349 0.00000 0.08416 0.08506 -2.91646 D30 -0.01314 0.00091 0.00000 0.06532 0.06593 0.05279 D31 -1.21665 0.01021 0.00000 0.04951 0.04971 -1.16694 D32 1.77173 0.00763 0.00000 0.03067 0.03058 1.80231 D33 -0.95768 -0.00217 0.00000 -0.01479 -0.01634 -0.97403 D34 1.13486 -0.00025 0.00000 -0.01792 -0.01636 1.11850 D35 -3.02096 -0.00080 0.00000 -0.00924 -0.00924 -3.03020 D36 -0.05821 0.00169 0.00000 0.02895 0.02876 -0.02945 D37 2.97898 -0.00055 0.00000 0.00738 0.00731 2.98629 D38 -3.04598 0.00418 0.00000 0.04560 0.04545 -3.00053 D39 -0.00880 0.00195 0.00000 0.02404 0.02401 0.01521 D40 1.78346 0.00002 0.00000 0.06723 0.06723 1.85069 Item Value Threshold Converged? Maximum Force 0.029046 0.000450 NO RMS Force 0.004340 0.000300 NO Maximum Displacement 0.230745 0.001800 NO RMS Displacement 0.051022 0.001200 NO Predicted change in Energy=-1.768490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841638 0.771351 0.648662 2 6 0 1.408975 -0.062953 -0.443338 3 1 0 -0.647635 0.714516 2.255738 4 6 0 -0.160938 0.097284 1.501001 5 6 0 0.813958 -1.419153 -0.582025 6 6 0 0.343306 -2.071517 0.549787 7 6 0 -0.170807 -1.281915 1.603839 8 1 0 1.026682 -1.964105 -1.501911 9 1 0 0.219938 -3.148723 0.566107 10 1 0 -0.677803 -1.771980 2.435799 11 6 0 1.204598 2.044158 0.867683 12 1 0 1.932141 2.571099 0.268781 13 1 0 0.789687 2.651214 1.658916 14 6 0 2.404474 0.330781 -1.249328 15 1 0 2.889451 1.294115 -1.170169 16 1 0 2.805515 -0.280917 -2.044682 17 8 0 -0.894179 -0.755349 -1.144574 18 8 0 -1.861138 1.600535 -0.466011 19 16 0 -1.629829 0.202946 -0.316250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486740 0.000000 3 H 2.191770 3.481251 0.000000 4 C 1.478515 2.504147 1.089714 0.000000 5 C 2.512700 1.487467 3.839491 2.754814 0.000000 6 C 2.887907 2.481184 3.413826 2.421315 1.388557 7 C 2.480586 2.858760 2.153618 1.383063 2.401374 8 H 3.484526 2.209322 4.908999 3.831089 1.090144 9 H 3.969925 3.457566 4.304898 3.399360 2.159278 10 H 3.459926 3.945231 2.493189 2.152939 3.384834 11 C 1.341548 2.490073 2.669347 2.460915 3.774755 12 H 2.138364 2.778317 3.748351 3.466858 4.230404 13 H 2.134759 3.488508 2.484531 2.729686 4.646535 14 C 2.497784 1.340024 4.663486 3.768311 2.457092 15 H 2.788363 2.135820 4.958200 4.227579 3.466324 16 H 3.495452 2.135917 5.604350 4.638400 2.720524 17 O 2.925674 2.505127 3.712601 2.874664 1.916984 18 O 3.038921 3.668971 3.108945 3.003262 4.035854 19 S 2.713353 3.053061 2.800273 2.339060 2.945155 6 7 8 9 10 6 C 0.000000 7 C 1.413792 0.000000 8 H 2.165180 3.397800 0.000000 9 H 1.084370 2.171299 2.516119 0.000000 10 H 2.165509 1.090581 4.295084 2.489399 0.000000 11 C 4.216831 3.673749 4.659700 5.294008 4.534902 12 H 4.915002 4.588081 4.952099 5.977993 5.510908 13 H 4.871715 4.049085 5.598943 5.929428 4.724587 14 C 3.640915 4.168143 2.688607 4.491653 5.244254 15 H 4.557255 4.867877 3.767752 5.466238 5.926993 16 H 3.999999 4.813751 2.508380 4.661088 5.867835 17 O 2.476798 2.890383 2.297496 3.145780 3.728194 18 O 4.401748 3.930651 4.703111 5.286928 4.603764 19 S 3.133123 2.832013 3.627527 3.928598 3.518588 11 12 13 14 15 11 C 0.000000 12 H 1.079661 0.000000 13 H 1.080147 1.801136 0.000000 14 C 2.976088 2.747140 4.055839 0.000000 15 H 2.748478 2.148886 3.775506 1.081425 0.000000 16 H 4.055957 3.774771 5.135912 1.080554 1.803481 17 O 4.036246 4.588127 4.722248 3.474444 4.303116 18 O 3.372578 3.983827 3.556138 4.518994 4.812259 19 S 3.581303 4.317179 3.968545 4.142773 4.726914 16 17 18 19 16 H 0.000000 17 O 3.837059 0.000000 18 O 5.273493 2.635460 0.000000 19 S 4.784755 1.464797 1.424495 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 -0.714437 -0.842377 0.679050 2 6 0 -1.434493 -0.066820 -0.365185 3 1 0 0.871559 -0.642063 2.178498 4 6 0 0.276082 -0.074727 1.463646 5 6 0 -0.983688 1.340329 -0.536252 6 6 0 -0.499624 2.035236 0.564146 7 6 0 0.160631 1.299040 1.574535 8 1 0 -1.311782 1.862057 -1.435457 9 1 0 -0.479447 3.119319 0.578833 10 1 0 0.675331 1.835831 2.372224 11 6 0 -0.937207 -2.144163 0.914586 12 1 0 -1.650994 -2.738834 0.364549 13 1 0 -0.411423 -2.708272 1.670925 14 6 0 -2.441659 -0.554746 -1.102213 15 1 0 -2.825116 -1.560274 -0.995652 16 1 0 -2.954408 0.015318 -1.863602 17 8 0 0.736609 0.843912 -1.221072 18 8 0 1.970585 -1.407786 -0.627094 19 16 0 1.617193 -0.038920 -0.452429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075011 1.1039834 0.9301906 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 349.7145362693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998550 0.001876 -0.027237 -0.046399 Ang= 6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964333205161E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0003 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 0.000522828 0.000030771 0.000238969 2 6 0.000608285 0.000743585 -0.000607006 3 1 0.000392292 0.000131586 0.000721389 4 6 -0.000600090 0.001051070 -0.000378891 5 6 0.002826936 0.000233632 0.000133351 6 6 -0.001811052 -0.000798313 0.002161623 7 6 0.000966439 -0.001820897 0.000566156 8 1 0.000012267 -0.000462606 -0.000636830 9 1 0.000126656 -0.000096665 -0.000008566 10 1 0.000112523 -0.000030646 0.000070879 11 6 0.000318520 -0.000047737 0.000263946 12 1 0.000008364 -0.000009303 0.000001326 13 1 -0.000024308 0.000021390 -0.000015709 14 6 -0.000113567 0.000110533 0.000001767 15 1 -0.000028268 0.000005574 -0.000035957 16 1 -0.000000686 0.000005165 0.000016241 17 8 -0.000704138 -0.000683667 -0.002702778 18 8 -0.000234543 0.000483581 -0.000232765 19 16 -0.002378457 0.001132948 0.000442854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826936 RMS 0.000855949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005455537 RMS 0.001043187 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.14196 0.00215 0.01073 0.01154 0.01477 Eigenvalues --- 0.01700 0.01837 0.01917 0.01962 0.02059 Eigenvalues --- 0.02619 0.03006 0.04285 0.04445 0.04839 Eigenvalues --- 0.05330 0.06814 0.07064 0.07690 0.08531 Eigenvalues --- 0.08599 0.10231 0.10385 0.10683 0.10793 Eigenvalues --- 0.10910 0.13983 0.14509 0.14811 0.15900 Eigenvalues --- 0.17243 0.18556 0.22030 0.25922 0.26498 Eigenvalues --- 0.26839 0.26953 0.27309 0.27936 0.28071 Eigenvalues --- 0.28146 0.36325 0.37339 0.38808 0.44504 Eigenvalues --- 0.50307 0.52372 0.60112 0.66102 0.75640 Eigenvalues --- 0.77108 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 0.67514 -0.30242 0.23801 0.19077 -0.18614 D15 R7 D6 D23 A15 1 0.18357 -0.17444 -0.16595 0.15816 -0.14359 RFO step: Lambda0=1.028819249D-04 Lambda=-3.57717092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04599671 RMS(Int)= 0.00048798 Iteration 2 RMS(Cart)= 0.00086285 RMS(Int)= 0.00012864 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80953 0.00047 0.00000 -0.00023 -0.00033 2.80920 R2 2.79399 0.00072 0.00000 0.00191 0.00186 2.79585 R3 2.53516 0.00009 0.00000 -0.00018 -0.00018 2.53498 R4 2.81091 0.00095 0.00000 0.00007 0.00004 2.81094 R5 2.53228 -0.00006 0.00000 0.00013 0.00013 2.53241 R6 2.05926 0.00040 0.00000 0.00143 0.00143 2.06069 R7 2.61361 0.00150 0.00000 0.00822 0.00825 2.62186 R8 2.62399 0.00278 0.00000 0.00879 0.00885 2.63285 R9 2.06007 0.00077 0.00000 0.00347 0.00347 2.06355 R10 3.62258 0.00401 0.00000 0.00416 0.00416 3.62674 R11 2.67168 -0.00039 0.00000 -0.00729 -0.00719 2.66449 R12 2.04916 0.00008 0.00000 0.00010 0.00010 2.04926 R13 2.06090 0.00002 0.00000 -0.00036 -0.00036 2.06054 R14 2.04026 0.00000 0.00000 -0.00007 -0.00007 2.04019 R15 2.04118 0.00001 0.00000 -0.00016 -0.00016 2.04102 R16 2.04360 -0.00001 0.00000 0.00024 0.00024 2.04384 R17 2.04195 -0.00002 0.00000 0.00013 0.00013 2.04208 R18 2.76807 0.00249 0.00000 0.01518 0.01518 2.78325 R19 2.69191 0.00054 0.00000 0.00352 0.00352 2.69542 A1 2.01124 0.00040 0.00000 -0.00052 -0.00104 2.01021 A2 2.15206 -0.00022 0.00000 0.00182 0.00206 2.15411 A3 2.11986 -0.00019 0.00000 -0.00135 -0.00111 2.11876 A4 2.01250 0.00007 0.00000 -0.00164 -0.00213 2.01036 A5 2.16564 -0.00017 0.00000 0.00076 0.00099 2.16663 A6 2.10481 0.00009 0.00000 0.00109 0.00131 2.10612 A7 2.03074 0.00002 0.00000 -0.00200 -0.00222 2.02852 A8 2.09710 -0.00015 0.00000 -0.00773 -0.00839 2.08870 A9 2.10615 -0.00005 0.00000 -0.00465 -0.00488 2.10127 A10 2.08053 -0.00072 0.00000 0.00704 0.00686 2.08739 A11 2.04473 0.00037 0.00000 0.00080 0.00089 2.04562 A12 1.63893 0.00138 0.00000 -0.00397 -0.00400 1.63493 A13 2.11657 0.00015 0.00000 -0.00593 -0.00586 2.11072 A14 1.67082 0.00139 0.00000 0.00333 0.00335 1.67417 A15 1.67031 -0.00209 0.00000 -0.00561 -0.00562 1.66469 A16 2.05846 0.00043 0.00000 -0.00029 -0.00040 2.05806 A17 2.11477 -0.00032 0.00000 -0.00387 -0.00386 2.11091 A18 2.09696 0.00000 0.00000 0.00616 0.00618 2.10314 A19 2.09314 -0.00012 0.00000 -0.00463 -0.00474 2.08840 A20 2.10383 0.00011 0.00000 -0.00051 -0.00046 2.10337 A21 2.07926 0.00005 0.00000 0.00471 0.00477 2.08402 A22 2.15893 -0.00002 0.00000 0.00000 0.00000 2.15893 A23 2.15182 0.00001 0.00000 0.00002 0.00002 2.15184 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15421 0.00001 0.00000 -0.00002 -0.00002 2.15419 A26 2.15569 -0.00001 0.00000 -0.00012 -0.00012 2.15557 A27 1.97329 -0.00001 0.00000 0.00014 0.00014 1.97343 A28 2.10377 0.00546 0.00000 -0.01262 -0.01262 2.09115 A29 2.29690 -0.00019 0.00000 -0.01794 -0.01794 2.27896 D1 0.07531 0.00020 0.00000 -0.06228 -0.06228 0.01303 D2 -3.04283 0.00064 0.00000 -0.07265 -0.07266 -3.11548 D3 -3.07267 -0.00021 0.00000 -0.07125 -0.07124 3.13928 D4 0.09238 0.00023 0.00000 -0.08162 -0.08161 0.01077 D5 -3.05822 -0.00050 0.00000 0.01827 0.01832 -3.03989 D6 0.41287 0.00007 0.00000 0.06570 0.06571 0.47857 D7 0.08963 -0.00010 0.00000 0.02704 0.02707 0.11670 D8 -2.72247 0.00047 0.00000 0.07447 0.07445 -2.64802 D9 0.00661 0.00021 0.00000 0.00018 0.00018 0.00678 D10 3.13764 0.00019 0.00000 0.00046 0.00045 3.13809 D11 3.14143 -0.00022 0.00000 -0.00932 -0.00932 3.13211 D12 -0.01072 -0.00024 0.00000 -0.00905 -0.00904 -0.01976 D13 -0.54942 0.00003 0.00000 0.03735 0.03736 -0.51206 D14 2.89304 0.00074 0.00000 0.03166 0.03163 2.92467 D15 1.17479 0.00232 0.00000 0.04000 0.03998 1.21477 D16 2.56960 -0.00040 0.00000 0.04732 0.04734 2.61695 D17 -0.27112 0.00031 0.00000 0.04164 0.04161 -0.22951 D18 -1.98937 0.00189 0.00000 0.04998 0.04996 -1.93941 D19 0.00762 -0.00027 0.00000 -0.00148 -0.00147 0.00614 D20 -3.13427 -0.00024 0.00000 0.00102 0.00103 -3.13324 D21 -3.10934 0.00020 0.00000 -0.01234 -0.01235 -3.12168 D22 0.03196 0.00023 0.00000 -0.00983 -0.00984 0.02212 D23 -0.45729 -0.00005 0.00000 -0.03918 -0.03902 -0.49631 D24 2.81195 -0.00041 0.00000 -0.03560 -0.03552 2.77644 D25 3.02814 0.00054 0.00000 0.00985 0.00989 3.03803 D26 0.01420 0.00018 0.00000 0.01343 0.01340 0.02760 D27 0.53875 0.00000 0.00000 -0.00928 -0.00935 0.52941 D28 -2.77518 0.00073 0.00000 0.00446 0.00441 -2.77077 D29 -2.91646 -0.00071 0.00000 -0.00203 -0.00209 -2.91855 D30 0.05279 0.00002 0.00000 0.01170 0.01167 0.06446 D31 -1.16694 -0.00228 0.00000 -0.00784 -0.00788 -1.17482 D32 1.80231 -0.00155 0.00000 0.00589 0.00588 1.80819 D33 -0.97403 0.00027 0.00000 -0.00867 -0.00857 -0.98260 D34 1.11850 -0.00006 0.00000 -0.00169 -0.00178 1.11672 D35 -3.03020 -0.00004 0.00000 -0.00816 -0.00818 -3.03838 D36 -0.02945 -0.00002 0.00000 0.01171 0.01173 -0.01773 D37 2.98629 0.00034 0.00000 0.00781 0.00788 2.99418 D38 -3.00053 -0.00070 0.00000 -0.00086 -0.00094 -3.00147 D39 0.01521 -0.00034 0.00000 -0.00476 -0.00478 0.01043 D40 1.85069 0.00045 0.00000 0.00277 0.00277 1.85346 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.138124 0.001800 NO RMS Displacement 0.046034 0.001200 NO Predicted change in Energy=-1.358419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844861 0.772319 0.655133 2 6 0 1.402541 -0.055985 -0.446129 3 1 0 -0.680182 0.731359 2.228832 4 6 0 -0.189182 0.109281 1.479786 5 6 0 0.825448 -1.421750 -0.565592 6 6 0 0.344806 -2.067600 0.571502 7 6 0 -0.183066 -1.272097 1.609093 8 1 0 1.051192 -1.981254 -1.475769 9 1 0 0.240420 -3.146668 0.597751 10 1 0 -0.690518 -1.752040 2.446412 11 6 0 1.247022 2.025735 0.913422 12 1 0 2.003743 2.541771 0.341873 13 1 0 0.838138 2.626804 1.712212 14 6 0 2.366005 0.354571 -1.282210 15 1 0 2.829087 1.330263 -1.224397 16 1 0 2.758807 -0.253707 -2.084365 17 8 0 -0.881335 -0.781980 -1.166311 18 8 0 -1.857664 1.579409 -0.528182 19 16 0 -1.632091 0.182961 -0.345038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486565 0.000000 3 H 2.191793 3.480383 0.000000 4 C 1.479499 2.504007 1.090473 0.000000 5 C 2.510873 1.487488 3.835571 2.749019 0.000000 6 C 2.884820 2.490174 3.410500 2.418457 1.393242 7 C 2.479175 2.866534 2.155235 1.387430 2.401823 8 H 3.487905 2.211394 4.907137 3.826770 1.091983 9 H 3.965741 3.463024 4.306626 3.400552 2.161243 10 H 3.455207 3.952758 2.492934 2.156436 3.388129 11 C 1.341454 2.491209 2.668300 2.460944 3.774964 12 H 2.138247 2.780419 3.747219 3.467099 4.233363 13 H 2.134614 3.489176 2.482922 2.728980 4.645357 14 C 2.498338 1.340093 4.663544 3.770647 2.458083 15 H 2.789461 2.135981 4.959682 4.232417 3.467299 16 H 3.495822 2.135969 5.603629 4.639566 2.721924 17 O 2.951822 2.502363 3.722587 2.876674 1.919186 18 O 3.058638 3.648312 3.115570 2.996171 4.025846 19 S 2.735502 3.045703 2.798513 2.327531 2.943337 6 7 8 9 10 6 C 0.000000 7 C 1.409989 0.000000 8 H 2.167430 3.397450 0.000000 9 H 1.084424 2.171675 2.512971 0.000000 10 H 2.164893 1.090393 4.297627 2.495833 0.000000 11 C 4.205507 3.661257 4.669319 5.278887 4.513945 12 H 4.904191 4.575321 4.966783 5.960966 5.488619 13 H 4.856132 4.031739 5.607389 5.910353 4.695754 14 C 3.659017 4.183712 2.687430 4.506777 5.261442 15 H 4.576284 4.886103 3.766994 5.483095 5.946684 16 H 4.021347 4.830462 2.504148 4.680303 5.888190 17 O 2.485203 2.903560 2.295362 3.156263 3.745557 18 O 4.400096 3.937424 4.694431 5.292021 4.616166 19 S 3.132601 2.834695 3.628000 3.934664 3.524625 11 12 13 14 15 11 C 0.000000 12 H 1.079624 0.000000 13 H 1.080063 1.801026 0.000000 14 C 2.977535 2.748222 4.057584 0.000000 15 H 2.748978 2.145262 3.777376 1.081555 0.000000 16 H 4.058088 3.777757 5.138123 1.080624 1.803731 17 O 4.091265 4.652485 4.781453 3.442441 4.269915 18 O 3.452028 4.073524 3.658381 4.461856 4.744726 19 S 3.642640 4.388065 4.038153 4.110050 4.689529 16 17 18 19 16 H 0.000000 17 O 3.791112 0.000000 18 O 5.205173 2.633739 0.000000 19 S 4.742986 1.472832 1.426356 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 -0.785392 -0.800295 0.678058 2 6 0 -1.420431 0.012735 -0.392261 3 1 0 0.809528 -0.714553 2.179003 4 6 0 0.264200 -0.106515 1.456481 5 6 0 -0.893903 1.396836 -0.532447 6 6 0 -0.381638 2.054576 0.583835 7 6 0 0.219602 1.273552 1.592091 8 1 0 -1.179930 1.951408 -1.428587 9 1 0 -0.310988 3.136380 0.609992 10 1 0 0.749952 1.767224 2.406936 11 6 0 -1.134394 -2.066846 0.949250 12 1 0 -1.900006 -2.605457 0.411361 13 1 0 -0.669399 -2.656694 1.725390 14 6 0 -2.408234 -0.426376 -1.184269 15 1 0 -2.836399 -1.416733 -1.109249 16 1 0 -2.857565 0.171209 -1.964488 17 8 0 0.802631 0.814509 -1.215047 18 8 0 1.883398 -1.515856 -0.633734 19 16 0 1.621732 -0.128001 -0.434033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956857 1.0989218 0.9352502 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 349.4464888506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 -0.001704 0.008246 0.030733 Ang= -3.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954342362030E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0003 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 -0.000425362 -0.000009613 0.000048011 2 6 0.000125334 -0.000001595 -0.000214336 3 1 -0.000018721 0.000025998 -0.000013657 4 6 0.000038192 -0.000070124 0.000245881 5 6 -0.000226457 -0.000514181 -0.000056231 6 6 0.000493314 0.000292694 -0.000232228 7 6 -0.000181892 0.000139871 -0.000303221 8 1 0.000025468 0.000035320 0.000094007 9 1 -0.000066707 0.000057062 0.000032541 10 1 -0.000012818 0.000006173 -0.000017828 11 6 -0.000011516 -0.000124059 -0.000089604 12 1 -0.000013591 -0.000029338 0.000007899 13 1 0.000013525 -0.000014633 -0.000008322 14 6 -0.000058351 0.000030232 0.000056661 15 1 -0.000015615 0.000000708 0.000019321 16 1 0.000002267 -0.000009233 -0.000004820 17 8 -0.000202902 0.000643358 0.000967594 18 8 0.000090717 -0.000012021 0.000075875 19 16 0.000445114 -0.000446619 -0.000607544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967594 RMS 0.000243691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870081 RMS 0.000179352 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.14188 0.00157 0.01072 0.01157 0.01520 Eigenvalues --- 0.01700 0.01826 0.01921 0.01961 0.02068 Eigenvalues --- 0.02623 0.03006 0.04285 0.04444 0.04837 Eigenvalues --- 0.05333 0.06850 0.07053 0.07698 0.08531 Eigenvalues --- 0.08599 0.10223 0.10379 0.10683 0.10793 Eigenvalues --- 0.10902 0.13982 0.14510 0.14794 0.15880 Eigenvalues --- 0.17252 0.18549 0.22012 0.25920 0.26498 Eigenvalues --- 0.26839 0.26953 0.27305 0.27936 0.28070 Eigenvalues --- 0.28144 0.36322 0.37338 0.38796 0.44509 Eigenvalues --- 0.50309 0.52369 0.60120 0.66125 0.75639 Eigenvalues --- 0.77109 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.67451 0.30289 -0.23838 -0.19060 0.18657 D15 R7 D6 D23 A15 1 -0.18300 0.17446 0.16691 -0.15808 0.14320 RFO step: Lambda0=2.467328675D-08 Lambda=-1.77003000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543042 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80920 0.00013 0.00000 0.00075 0.00075 2.80996 R2 2.79585 -0.00014 0.00000 -0.00007 -0.00007 2.79578 R3 2.53498 -0.00018 0.00000 -0.00019 -0.00019 2.53479 R4 2.81094 -0.00008 0.00000 0.00047 0.00047 2.81141 R5 2.53241 -0.00009 0.00000 -0.00017 -0.00017 2.53224 R6 2.06069 0.00001 0.00000 -0.00003 -0.00003 2.06067 R7 2.62186 -0.00024 0.00000 -0.00029 -0.00029 2.62157 R8 2.63285 -0.00045 0.00000 -0.00085 -0.00084 2.63200 R9 2.06355 -0.00009 0.00000 -0.00061 -0.00061 2.06294 R10 3.62674 -0.00037 0.00000 -0.00073 -0.00073 3.62601 R11 2.66449 -0.00004 0.00000 0.00013 0.00013 2.66463 R12 2.04926 -0.00005 0.00000 0.00004 0.00004 2.04931 R13 2.06054 -0.00001 0.00000 0.00005 0.00005 2.06059 R14 2.04019 -0.00003 0.00000 -0.00004 -0.00004 2.04015 R15 2.04102 -0.00002 0.00000 -0.00005 -0.00005 2.04097 R16 2.04384 -0.00001 0.00000 0.00002 0.00002 2.04386 R17 2.04208 0.00001 0.00000 0.00001 0.00001 2.04209 R18 2.78325 -0.00087 0.00000 -0.00298 -0.00298 2.78027 R19 2.69542 -0.00004 0.00000 -0.00001 -0.00001 2.69541 A1 2.01021 0.00016 0.00000 0.00111 0.00111 2.01131 A2 2.15411 -0.00019 0.00000 -0.00113 -0.00113 2.15299 A3 2.11876 0.00003 0.00000 0.00000 0.00000 2.11875 A4 2.01036 -0.00017 0.00000 -0.00025 -0.00026 2.01011 A5 2.16663 0.00000 0.00000 -0.00041 -0.00041 2.16622 A6 2.10612 0.00017 0.00000 0.00069 0.00069 2.10681 A7 2.02852 0.00007 0.00000 0.00046 0.00046 2.02898 A8 2.08870 -0.00015 0.00000 -0.00135 -0.00136 2.08735 A9 2.10127 0.00011 0.00000 0.00100 0.00100 2.10227 A10 2.08739 0.00004 0.00000 -0.00065 -0.00065 2.08674 A11 2.04562 0.00004 0.00000 0.00015 0.00015 2.04577 A12 1.63493 -0.00056 0.00000 -0.00399 -0.00400 1.63093 A13 2.11072 -0.00004 0.00000 0.00071 0.00071 2.11143 A14 1.67417 0.00005 0.00000 -0.00100 -0.00100 1.67317 A15 1.66469 0.00036 0.00000 0.00423 0.00423 1.66892 A16 2.05806 0.00010 0.00000 0.00068 0.00068 2.05874 A17 2.11091 0.00003 0.00000 0.00040 0.00040 2.11131 A18 2.10314 -0.00015 0.00000 -0.00159 -0.00160 2.10155 A19 2.08840 0.00006 0.00000 0.00077 0.00076 2.08916 A20 2.10337 -0.00005 0.00000 -0.00018 -0.00018 2.10319 A21 2.08402 -0.00002 0.00000 -0.00039 -0.00039 2.08363 A22 2.15893 -0.00002 0.00000 -0.00008 -0.00008 2.15885 A23 2.15184 0.00001 0.00000 0.00009 0.00009 2.15192 A24 1.97238 0.00001 0.00000 0.00000 0.00000 1.97238 A25 2.15419 -0.00003 0.00000 -0.00017 -0.00017 2.15402 A26 2.15557 0.00001 0.00000 0.00003 0.00003 2.15559 A27 1.97343 0.00002 0.00000 0.00014 0.00014 1.97357 A28 2.09115 -0.00030 0.00000 0.00475 0.00475 2.09590 A29 2.27896 0.00004 0.00000 0.00235 0.00235 2.28131 D1 0.01303 0.00001 0.00000 -0.00464 -0.00464 0.00839 D2 -3.11548 -0.00004 0.00000 -0.00729 -0.00729 -3.12277 D3 3.13928 -0.00001 0.00000 -0.00645 -0.00645 3.13283 D4 0.01077 -0.00005 0.00000 -0.00910 -0.00910 0.00167 D5 -3.03989 0.00000 0.00000 0.00236 0.00236 -3.03753 D6 0.47857 -0.00010 0.00000 0.00183 0.00183 0.48041 D7 0.11670 0.00001 0.00000 0.00414 0.00414 0.12084 D8 -2.64802 -0.00009 0.00000 0.00361 0.00362 -2.64440 D9 0.00678 0.00000 0.00000 0.00089 0.00089 0.00767 D10 3.13809 0.00001 0.00000 0.00085 0.00085 3.13894 D11 3.13211 -0.00001 0.00000 -0.00102 -0.00102 3.13109 D12 -0.01976 0.00000 0.00000 -0.00106 -0.00106 -0.02082 D13 -0.51206 0.00004 0.00000 0.00294 0.00294 -0.50911 D14 2.92467 -0.00009 0.00000 0.00205 0.00205 2.92672 D15 1.21477 -0.00021 0.00000 -0.00065 -0.00065 1.21412 D16 2.61695 0.00009 0.00000 0.00549 0.00549 2.62243 D17 -0.22951 -0.00005 0.00000 0.00459 0.00459 -0.22492 D18 -1.93941 -0.00017 0.00000 0.00189 0.00189 -1.93752 D19 0.00614 0.00002 0.00000 0.00070 0.00070 0.00684 D20 -3.13324 0.00002 0.00000 0.00047 0.00047 -3.13277 D21 -3.12168 -0.00002 0.00000 -0.00208 -0.00208 -3.12376 D22 0.02212 -0.00003 0.00000 -0.00231 -0.00231 0.01981 D23 -0.49631 0.00007 0.00000 0.00309 0.00309 -0.49322 D24 2.77644 0.00012 0.00000 0.00145 0.00145 2.77788 D25 3.03803 -0.00003 0.00000 0.00269 0.00269 3.04073 D26 0.02760 0.00002 0.00000 0.00105 0.00104 0.02864 D27 0.52941 -0.00003 0.00000 0.00212 0.00212 0.53153 D28 -2.77077 -0.00018 0.00000 -0.00167 -0.00167 -2.77244 D29 -2.91855 0.00013 0.00000 0.00294 0.00294 -2.91561 D30 0.06446 -0.00003 0.00000 -0.00085 -0.00085 0.06361 D31 -1.17482 0.00058 0.00000 0.00747 0.00747 -1.16735 D32 1.80819 0.00043 0.00000 0.00369 0.00368 1.81187 D33 -0.98260 0.00010 0.00000 0.00529 0.00529 -0.97731 D34 1.11672 0.00006 0.00000 0.00387 0.00387 1.12059 D35 -3.03838 0.00009 0.00000 0.00519 0.00519 -3.03319 D36 -0.01773 0.00004 0.00000 -0.00485 -0.00485 -0.02258 D37 2.99418 -0.00001 0.00000 -0.00321 -0.00321 2.99097 D38 -3.00147 0.00018 0.00000 -0.00127 -0.00127 -3.00274 D39 0.01043 0.00012 0.00000 0.00038 0.00037 0.01080 D40 1.85346 -0.00023 0.00000 -0.00961 -0.00961 1.84385 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.021311 0.001800 NO RMS Displacement 0.005429 0.001200 NO Predicted change in Energy=-8.844319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843095 0.770898 0.655132 2 6 0 1.401768 -0.056842 -0.446590 3 1 0 -0.685224 0.731762 2.226059 4 6 0 -0.192515 0.109037 1.478697 5 6 0 0.828013 -1.424455 -0.564042 6 6 0 0.347849 -2.068231 0.573882 7 6 0 -0.185514 -1.272152 1.608315 8 1 0 1.055399 -1.984883 -1.472852 9 1 0 0.244315 -3.147340 0.602707 10 1 0 -0.695121 -1.752212 2.444292 11 6 0 1.248105 2.022899 0.915314 12 1 0 2.006701 2.537634 0.345121 13 1 0 0.839954 2.624103 1.714339 14 6 0 2.360865 0.357317 -1.285762 15 1 0 2.819545 1.335220 -1.230029 16 1 0 2.754294 -0.249953 -2.088379 17 8 0 -0.878815 -0.782563 -1.161128 18 8 0 -1.846387 1.584362 -0.530309 19 16 0 -1.628293 0.186790 -0.346743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486964 0.000000 3 H 2.192054 3.481449 0.000000 4 C 1.479461 2.505192 1.090458 0.000000 5 C 2.511213 1.487735 3.837163 2.750611 0.000000 6 C 2.883145 2.489537 3.411289 2.418921 1.392795 7 C 2.478033 2.866893 2.155688 1.387275 2.401993 8 H 3.488226 2.211453 4.908347 3.827980 1.091659 9 H 3.964073 3.462932 4.306593 3.400319 2.161097 10 H 3.454458 3.953280 2.493562 2.156208 3.387837 11 C 1.341355 2.490727 2.668866 2.460824 3.774814 12 H 2.138093 2.779219 3.747741 3.466934 4.232497 13 H 2.134549 3.488943 2.483743 2.728934 4.645642 14 C 2.498349 1.340002 4.663877 3.771422 2.458704 15 H 2.789022 2.135814 4.959043 4.232401 3.467786 16 H 3.495951 2.135904 5.604321 4.640753 2.722796 17 O 2.945678 2.497658 3.715332 2.869605 1.918801 18 O 3.049640 3.640202 3.110110 2.991318 4.025734 19 S 2.729962 3.041479 2.793865 2.323733 2.945636 6 7 8 9 10 6 C 0.000000 7 C 1.410060 0.000000 8 H 2.167186 3.397269 0.000000 9 H 1.084447 2.170790 2.513386 0.000000 10 H 2.164738 1.090420 4.296798 2.494065 0.000000 11 C 4.202902 3.659628 4.669346 5.276048 4.512800 12 H 4.900828 4.573394 4.966202 5.957456 5.487180 13 H 4.853948 4.030339 5.607795 5.907628 4.694829 14 C 3.659753 4.185080 2.687963 4.508738 5.263314 15 H 4.576773 4.887224 3.767526 5.484895 5.948592 16 H 4.023027 4.832484 2.505015 4.683673 5.890701 17 O 2.483527 2.896580 2.298680 3.156692 3.738050 18 O 4.401743 3.935973 4.695558 5.295636 4.615885 19 S 3.136528 2.834144 3.631321 3.940119 3.524261 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800982 0.000000 14 C 2.976094 2.745722 4.056119 0.000000 15 H 2.746784 2.141871 3.774825 1.081567 0.000000 16 H 4.056677 3.775110 5.136688 1.080628 1.803827 17 O 4.087299 4.649591 4.777851 3.436624 4.262348 18 O 3.443547 4.064651 3.651839 4.447169 4.724679 19 S 3.638372 4.383871 4.034947 4.101733 4.677857 16 17 18 19 16 H 0.000000 17 O 3.787208 0.000000 18 O 5.192163 2.633717 0.000000 19 S 4.736149 1.471253 1.426348 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 -0.777847 -0.798461 0.682711 2 6 0 -1.419093 0.006785 -0.390343 3 1 0 0.822498 -0.701459 2.177564 4 6 0 0.271758 -0.098168 1.455190 5 6 0 -0.901852 1.394175 -0.535139 6 6 0 -0.390749 2.056671 0.578302 7 6 0 0.220813 1.282045 1.585384 8 1 0 -1.193330 1.944616 -1.431674 9 1 0 -0.325266 3.138871 0.602368 10 1 0 0.752602 1.781554 2.395758 11 6 0 -1.123931 -2.063970 0.961904 12 1 0 -1.890085 -2.606788 0.429085 13 1 0 -0.655868 -2.648751 1.739994 14 6 0 -2.402095 -0.443213 -1.182058 15 1 0 -2.821647 -1.437059 -1.104387 16 1 0 -2.855859 0.148160 -1.964447 17 8 0 0.796197 0.813867 -1.214602 18 8 0 1.878724 -1.515381 -0.632188 19 16 0 1.619098 -0.126389 -0.437853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950107 1.1020389 0.9371109 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 349.5750493995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002130 -0.001086 -0.001660 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953617169506E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0003 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 0.000082331 -0.000003282 0.000031796 2 6 -0.000062018 0.000008352 -0.000096617 3 1 0.000022460 -0.000000346 0.000041665 4 6 0.000000328 0.000064433 0.000067757 5 6 0.000007980 0.000113709 0.000007208 6 6 -0.000067288 0.000015287 0.000077414 7 6 0.000025612 -0.000120753 -0.000019602 8 1 0.000001852 -0.000009437 -0.000010405 9 1 0.000011210 -0.000005260 -0.000008653 10 1 -0.000003702 -0.000003558 -0.000006947 11 6 -0.000012092 0.000005574 -0.000024607 12 1 -0.000002005 -0.000001254 -0.000002928 13 1 -0.000000254 0.000000083 0.000000284 14 6 0.000031544 -0.000022456 0.000038160 15 1 0.000000031 -0.000002567 0.000002972 16 1 -0.000002025 0.000001525 -0.000000356 17 8 0.000120489 -0.000180875 -0.000146617 18 8 -0.000015471 0.000022595 -0.000025707 19 16 -0.000138984 0.000118230 0.000075181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180875 RMS 0.000056943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269235 RMS 0.000055152 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.14215 0.00089 0.01063 0.01150 0.01401 Eigenvalues --- 0.01702 0.01832 0.01917 0.01964 0.02101 Eigenvalues --- 0.02639 0.02980 0.04295 0.04446 0.04889 Eigenvalues --- 0.05400 0.06889 0.07232 0.07767 0.08532 Eigenvalues --- 0.08601 0.10225 0.10383 0.10685 0.10794 Eigenvalues --- 0.10901 0.14009 0.14494 0.14795 0.15900 Eigenvalues --- 0.17182 0.18546 0.22083 0.25922 0.26498 Eigenvalues --- 0.26839 0.26953 0.27304 0.27936 0.28071 Eigenvalues --- 0.28145 0.36323 0.37335 0.38793 0.44549 Eigenvalues --- 0.50341 0.52367 0.60342 0.66469 0.75644 Eigenvalues --- 0.77114 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.67533 0.30316 -0.24153 -0.19059 0.18625 D15 R7 D6 D23 D18 1 -0.18349 0.17414 0.16334 -0.15976 -0.14118 RFO step: Lambda0=7.539945035D-08 Lambda=-1.59988383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00445953 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80996 0.00003 0.00000 0.00001 0.00001 2.80997 R2 2.79578 0.00006 0.00000 -0.00015 -0.00015 2.79563 R3 2.53479 -0.00001 0.00000 0.00005 0.00005 2.53484 R4 2.81141 -0.00002 0.00000 -0.00001 -0.00001 2.81140 R5 2.53224 -0.00001 0.00000 -0.00005 -0.00005 2.53219 R6 2.06067 0.00002 0.00000 -0.00002 -0.00002 2.06064 R7 2.62157 0.00008 0.00000 -0.00008 -0.00008 2.62149 R8 2.63200 0.00007 0.00000 0.00015 0.00015 2.63215 R9 2.06294 0.00001 0.00000 0.00009 0.00009 2.06303 R10 3.62601 0.00005 0.00000 -0.00174 -0.00174 3.62427 R11 2.66463 -0.00004 0.00000 -0.00004 -0.00004 2.66458 R12 2.04931 0.00000 0.00000 -0.00003 -0.00003 2.04928 R13 2.06059 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 R16 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.78027 0.00020 0.00000 0.00039 0.00039 2.78065 R19 2.69541 0.00003 0.00000 -0.00011 -0.00011 2.69530 A1 2.01131 0.00001 0.00000 0.00014 0.00013 2.01145 A2 2.15299 -0.00002 0.00000 -0.00024 -0.00024 2.15275 A3 2.11875 0.00001 0.00000 0.00012 0.00012 2.11887 A4 2.01011 0.00002 0.00000 -0.00008 -0.00008 2.01003 A5 2.16622 -0.00001 0.00000 0.00010 0.00010 2.16633 A6 2.10681 -0.00001 0.00000 -0.00005 -0.00004 2.10676 A7 2.02898 0.00002 0.00000 -0.00002 -0.00001 2.02897 A8 2.08735 -0.00003 0.00000 0.00072 0.00072 2.08807 A9 2.10227 0.00001 0.00000 -0.00015 -0.00015 2.10212 A10 2.08674 -0.00003 0.00000 -0.00038 -0.00038 2.08635 A11 2.04577 0.00002 0.00000 0.00005 0.00005 2.04582 A12 1.63093 0.00011 0.00000 0.00152 0.00152 1.63245 A13 2.11143 0.00000 0.00000 -0.00006 -0.00006 2.11138 A14 1.67317 0.00006 0.00000 0.00039 0.00039 1.67356 A15 1.66892 -0.00012 0.00000 -0.00058 -0.00058 1.66834 A16 2.05874 0.00005 0.00000 -0.00004 -0.00005 2.05870 A17 2.11131 -0.00004 0.00000 -0.00009 -0.00009 2.11122 A18 2.10155 0.00000 0.00000 0.00020 0.00020 2.10174 A19 2.08916 -0.00001 0.00000 0.00013 0.00013 2.08929 A20 2.10319 0.00001 0.00000 -0.00006 -0.00006 2.10313 A21 2.08363 0.00000 0.00000 -0.00006 -0.00006 2.08357 A22 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15883 A23 2.15192 0.00000 0.00000 0.00001 0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15401 A26 2.15559 0.00000 0.00000 0.00001 0.00001 2.15561 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A28 2.09590 0.00027 0.00000 -0.00006 -0.00006 2.09583 A29 2.28131 -0.00003 0.00000 0.00001 0.00001 2.28132 D1 0.00839 0.00001 0.00000 0.00577 0.00577 0.01415 D2 -3.12277 0.00006 0.00000 0.00780 0.00780 -3.11497 D3 3.13283 0.00000 0.00000 0.00683 0.00683 3.13966 D4 0.00167 0.00005 0.00000 0.00887 0.00887 0.01054 D5 -3.03753 -0.00003 0.00000 -0.00338 -0.00338 -3.04091 D6 0.48041 -0.00003 0.00000 -0.00489 -0.00490 0.47551 D7 0.12084 -0.00002 0.00000 -0.00442 -0.00442 0.11643 D8 -2.64440 -0.00001 0.00000 -0.00593 -0.00593 -2.65034 D9 0.00767 0.00001 0.00000 -0.00014 -0.00014 0.00753 D10 3.13894 0.00001 0.00000 -0.00019 -0.00019 3.13875 D11 3.13109 0.00000 0.00000 0.00099 0.00099 3.13208 D12 -0.02082 -0.00001 0.00000 0.00093 0.00093 -0.01989 D13 -0.50911 0.00001 0.00000 -0.00377 -0.00377 -0.51288 D14 2.92672 0.00006 0.00000 -0.00234 -0.00234 2.92438 D15 1.21412 0.00014 0.00000 -0.00249 -0.00249 1.21164 D16 2.62243 -0.00004 0.00000 -0.00573 -0.00573 2.61671 D17 -0.22492 0.00001 0.00000 -0.00430 -0.00430 -0.22922 D18 -1.93752 0.00009 0.00000 -0.00445 -0.00445 -1.94196 D19 0.00684 -0.00002 0.00000 -0.00056 -0.00056 0.00629 D20 -3.13277 -0.00002 0.00000 -0.00049 -0.00049 -3.13326 D21 -3.12376 0.00003 0.00000 0.00159 0.00159 -3.12218 D22 0.01981 0.00003 0.00000 0.00165 0.00165 0.02146 D23 -0.49322 0.00003 0.00000 0.00151 0.00151 -0.49170 D24 2.77788 0.00000 0.00000 0.00145 0.00145 2.77933 D25 3.04073 0.00003 0.00000 -0.00011 -0.00011 3.04062 D26 0.02864 0.00000 0.00000 -0.00017 -0.00017 0.02847 D27 0.53153 0.00000 0.00000 0.00034 0.00034 0.53187 D28 -2.77244 0.00005 0.00000 0.00082 0.00082 -2.77162 D29 -2.91561 -0.00004 0.00000 -0.00113 -0.00113 -2.91673 D30 0.06361 0.00000 0.00000 -0.00065 -0.00065 0.06296 D31 -1.16735 -0.00015 0.00000 -0.00158 -0.00158 -1.16893 D32 1.81187 -0.00011 0.00000 -0.00111 -0.00111 1.81076 D33 -0.97731 0.00003 0.00000 -0.00074 -0.00074 -0.97805 D34 1.12059 0.00002 0.00000 -0.00084 -0.00084 1.11975 D35 -3.03319 0.00001 0.00000 -0.00094 -0.00094 -3.03413 D36 -0.02258 -0.00002 0.00000 0.00071 0.00071 -0.02187 D37 2.99097 0.00002 0.00000 0.00077 0.00077 2.99174 D38 -3.00274 -0.00005 0.00000 0.00026 0.00026 -3.00248 D39 0.01080 -0.00002 0.00000 0.00032 0.00032 0.01112 D40 1.84385 0.00004 0.00000 0.00180 0.00180 1.84565 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.013301 0.001800 NO RMS Displacement 0.004459 0.001200 NO Predicted change in Energy=-7.622375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842887 0.771120 0.654662 2 6 0 1.402076 -0.056944 -0.446564 3 1 0 -0.680793 0.730167 2.229919 4 6 0 -0.189994 0.108219 1.480674 5 6 0 0.825913 -1.423374 -0.565901 6 6 0 0.346647 -2.068327 0.571833 7 6 0 -0.183910 -1.273113 1.608339 8 1 0 1.052032 -1.982891 -1.475646 9 1 0 0.242091 -3.147360 0.599171 10 1 0 -0.692213 -1.753854 2.444722 11 6 0 1.244616 2.024908 0.911438 12 1 0 2.000584 2.540703 0.338722 13 1 0 0.836128 2.626597 1.709930 14 6 0 2.365064 0.355028 -1.282309 15 1 0 2.826583 1.331446 -1.224192 16 1 0 2.759101 -0.252662 -2.084302 17 8 0 -0.880219 -0.780653 -1.161121 18 8 0 -1.849097 1.584927 -0.526687 19 16 0 -1.629460 0.187452 -0.344665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 H 2.191964 3.481587 0.000000 4 C 1.479384 2.505237 1.090445 0.000000 5 C 2.511149 1.487728 3.837253 2.750693 0.000000 6 C 2.883674 2.489322 3.411225 2.418952 1.392874 7 C 2.478447 2.866539 2.155547 1.387232 2.402008 8 H 3.488056 2.211518 4.908622 3.828210 1.091707 9 H 3.964659 3.462629 4.306538 3.400373 2.161104 10 H 3.454901 3.952858 2.493317 2.156137 3.387886 11 C 1.341382 2.490597 2.668697 2.460861 3.774718 12 H 2.138108 2.778967 3.747592 3.466940 4.232269 13 H 2.134580 3.488862 2.483522 2.729050 4.645619 14 C 2.498402 1.339976 4.664088 3.771381 2.458646 15 H 2.789106 2.135779 4.959244 4.232295 3.467717 16 H 3.495988 2.135885 5.604580 4.640738 2.722742 17 O 2.945193 2.498643 3.717728 2.871513 1.917881 18 O 3.050351 3.643115 3.113587 2.993792 4.025803 19 S 2.729803 3.043078 2.796961 2.325985 2.944922 6 7 8 9 10 6 C 0.000000 7 C 1.410037 0.000000 8 H 2.167264 3.397396 0.000000 9 H 1.084431 2.170875 2.513336 0.000000 10 H 2.164680 1.090422 4.296991 2.494161 0.000000 11 C 4.204314 3.661052 4.668802 5.277777 4.514567 12 H 4.902348 4.574837 4.965339 5.959379 5.489045 13 H 4.855633 4.032188 5.607307 5.909759 4.697244 14 C 3.658483 4.183773 2.688364 4.507073 5.261662 15 H 4.575395 4.885696 3.767903 5.483061 5.946590 16 H 4.021395 4.830966 2.505642 4.681415 5.888735 17 O 2.483231 2.897805 2.297367 3.155869 3.739595 18 O 4.401625 3.936950 4.695359 5.294824 4.616829 19 S 3.135842 2.834976 3.630414 3.938845 3.525306 11 12 13 14 15 11 C 0.000000 12 H 1.079600 0.000000 13 H 1.080038 1.800985 0.000000 14 C 2.975975 2.745498 4.056003 0.000000 15 H 2.746711 2.141793 3.774705 1.081559 0.000000 16 H 4.056532 3.774822 5.136551 1.080623 1.803814 17 O 4.084312 4.645424 4.774739 3.440396 4.266770 18 O 3.439891 4.059863 3.646637 4.454522 4.734210 19 S 3.635156 4.379730 4.031118 4.106517 4.683867 16 17 18 19 16 H 0.000000 17 O 3.791528 0.000000 18 O 5.199844 2.633856 0.000000 19 S 4.741256 1.471458 1.426292 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 -0.774704 -0.801591 0.681957 2 6 0 -1.420263 0.002499 -0.389386 3 1 0 0.822260 -0.698494 2.179884 4 6 0 0.270589 -0.097297 1.456494 5 6 0 -0.905586 1.390676 -0.535706 6 6 0 -0.396640 2.055285 0.577562 7 6 0 0.215831 1.282817 1.585716 8 1 0 -1.198572 1.939878 -1.432567 9 1 0 -0.333910 3.137652 0.600793 10 1 0 0.745375 1.784215 2.396397 11 6 0 -1.112981 -2.070138 0.957026 12 1 0 -1.875238 -2.616174 0.421914 13 1 0 -0.641822 -2.654323 1.733698 14 6 0 -2.406279 -0.448291 -1.176848 15 1 0 -2.825105 -1.442258 -1.096950 16 1 0 -2.863427 0.142462 -1.957727 17 8 0 0.793223 0.815842 -1.215325 18 8 0 1.885756 -1.508672 -0.632057 19 16 0 1.619925 -0.120880 -0.437955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957466 1.1015884 0.9362982 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 349.5548798789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000227 -0.000253 -0.001713 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543641452E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0003 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 0.000031034 0.000001875 0.000003369 2 6 -0.000037832 -0.000009360 -0.000021333 3 1 0.000003313 0.000000035 0.000007773 4 6 -0.000009585 0.000010958 0.000012737 5 6 0.000023887 0.000005966 0.000016753 6 6 0.000003028 0.000021222 0.000005548 7 6 -0.000002165 -0.000025394 -0.000015128 8 1 -0.000001424 0.000002327 -0.000001494 9 1 0.000000929 -0.000001219 -0.000001755 10 1 -0.000003823 -0.000001325 -0.000003297 11 6 0.000000333 0.000000364 0.000000836 12 1 0.000000158 0.000000417 -0.000001153 13 1 -0.000000018 0.000000210 0.000000124 14 6 0.000004071 -0.000004331 0.000001576 15 1 0.000000552 -0.000000193 0.000000709 16 1 -0.000000077 0.000000410 0.000000155 17 8 0.000021511 -0.000032184 -0.000012060 18 8 -0.000000715 0.000007390 -0.000004791 19 16 -0.000033178 0.000022830 0.000011432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037832 RMS 0.000012712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062353 RMS 0.000010745 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14130 0.00158 0.01035 0.01132 0.01286 Eigenvalues --- 0.01702 0.01855 0.01920 0.01964 0.02122 Eigenvalues --- 0.02628 0.02973 0.04297 0.04446 0.04887 Eigenvalues --- 0.05414 0.06896 0.07208 0.07771 0.08532 Eigenvalues --- 0.08601 0.10225 0.10383 0.10685 0.10794 Eigenvalues --- 0.10902 0.14005 0.14484 0.14797 0.15901 Eigenvalues --- 0.17130 0.18546 0.22099 0.25924 0.26498 Eigenvalues --- 0.26839 0.26953 0.27305 0.27936 0.28071 Eigenvalues --- 0.28145 0.36320 0.37328 0.38792 0.44557 Eigenvalues --- 0.50344 0.52362 0.60337 0.66496 0.75646 Eigenvalues --- 0.77115 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.67212 0.30447 -0.24212 -0.19123 0.18649 D15 R7 D6 D23 D18 1 -0.18207 0.17499 0.16688 -0.16256 -0.14042 RFO step: Lambda0=3.291302883D-09 Lambda=-1.12130974D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144731 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79563 0.00002 0.00000 0.00005 0.00005 2.79568 R3 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R4 2.81140 -0.00002 0.00000 -0.00006 -0.00006 2.81134 R5 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.62149 0.00001 0.00000 0.00005 0.00005 2.62154 R8 2.63215 -0.00001 0.00000 0.00005 0.00005 2.63220 R9 2.06303 0.00000 0.00000 0.00003 0.00003 2.06305 R10 3.62427 0.00001 0.00000 -0.00049 -0.00049 3.62378 R11 2.66458 -0.00001 0.00000 -0.00008 -0.00008 2.66450 R12 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R16 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78065 0.00004 0.00000 0.00023 0.00023 2.78089 R19 2.69530 0.00001 0.00000 0.00005 0.00005 2.69536 A1 2.01145 -0.00001 0.00000 0.00001 0.00001 2.01145 A2 2.15275 0.00000 0.00000 0.00001 0.00001 2.15276 A3 2.11887 0.00000 0.00000 -0.00002 -0.00002 2.11886 A4 2.01003 0.00001 0.00000 0.00005 0.00005 2.01008 A5 2.16633 0.00000 0.00000 -0.00003 -0.00003 2.16630 A6 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10674 A7 2.02897 0.00001 0.00000 0.00002 0.00002 2.02899 A8 2.08807 -0.00001 0.00000 -0.00012 -0.00012 2.08795 A9 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A10 2.08635 0.00000 0.00000 0.00014 0.00014 2.08650 A11 2.04582 0.00000 0.00000 -0.00005 -0.00005 2.04577 A12 1.63245 0.00002 0.00000 -0.00012 -0.00012 1.63234 A13 2.11138 0.00000 0.00000 -0.00008 -0.00008 2.11130 A14 1.67356 0.00000 0.00000 -0.00010 -0.00010 1.67346 A15 1.66834 -0.00002 0.00000 0.00017 0.00017 1.66851 A16 2.05870 0.00001 0.00000 0.00002 0.00002 2.05872 A17 2.11122 -0.00001 0.00000 -0.00007 -0.00007 2.11115 A18 2.10174 0.00000 0.00000 0.00002 0.00002 2.10177 A19 2.08929 0.00000 0.00000 0.00003 0.00003 2.08932 A20 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10312 A21 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A22 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15401 0.00000 0.00000 -0.00001 -0.00001 2.15400 A26 2.15561 0.00000 0.00000 0.00001 0.00001 2.15561 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09583 0.00006 0.00000 0.00003 0.00003 2.09586 A29 2.28132 -0.00001 0.00000 -0.00033 -0.00033 2.28099 D1 0.01415 -0.00001 0.00000 -0.00185 -0.00185 0.01231 D2 -3.11497 0.00000 0.00000 -0.00187 -0.00187 -3.11684 D3 3.13966 -0.00001 0.00000 -0.00195 -0.00195 3.13771 D4 0.01054 0.00000 0.00000 -0.00197 -0.00197 0.00857 D5 -3.04091 0.00000 0.00000 0.00087 0.00087 -3.04004 D6 0.47551 0.00000 0.00000 0.00110 0.00110 0.47661 D7 0.11643 0.00000 0.00000 0.00097 0.00097 0.11740 D8 -2.65034 0.00000 0.00000 0.00120 0.00120 -2.64914 D9 0.00753 0.00000 0.00000 0.00003 0.00003 0.00756 D10 3.13875 0.00000 0.00000 0.00006 0.00006 3.13881 D11 3.13208 0.00000 0.00000 -0.00008 -0.00008 3.13200 D12 -0.01989 0.00000 0.00000 -0.00005 -0.00005 -0.01994 D13 -0.51288 0.00001 0.00000 0.00138 0.00138 -0.51151 D14 2.92438 0.00001 0.00000 0.00134 0.00134 2.92572 D15 1.21164 0.00002 0.00000 0.00122 0.00122 1.21285 D16 2.61671 0.00000 0.00000 0.00140 0.00140 2.61810 D17 -0.22922 0.00000 0.00000 0.00136 0.00136 -0.22786 D18 -1.94196 0.00001 0.00000 0.00124 0.00124 -1.94073 D19 0.00629 -0.00001 0.00000 -0.00015 -0.00015 0.00614 D20 -3.13326 -0.00001 0.00000 -0.00008 -0.00008 -3.13334 D21 -3.12218 0.00001 0.00000 -0.00017 -0.00017 -3.12235 D22 0.02146 0.00001 0.00000 -0.00010 -0.00010 0.02135 D23 -0.49170 0.00001 0.00000 0.00034 0.00034 -0.49137 D24 2.77933 0.00000 0.00000 0.00019 0.00019 2.77953 D25 3.04062 0.00001 0.00000 0.00057 0.00057 3.04118 D26 0.02847 0.00000 0.00000 0.00042 0.00042 0.02889 D27 0.53187 0.00000 0.00000 0.00004 0.00004 0.53191 D28 -2.77162 0.00000 0.00000 -0.00013 -0.00013 -2.77175 D29 -2.91673 0.00000 0.00000 0.00008 0.00008 -2.91665 D30 0.06296 0.00000 0.00000 -0.00009 -0.00009 0.06287 D31 -1.16893 -0.00002 0.00000 0.00021 0.00021 -1.16872 D32 1.81076 -0.00002 0.00000 0.00003 0.00003 1.81080 D33 -0.97805 0.00001 0.00000 0.00079 0.00079 -0.97726 D34 1.11975 0.00001 0.00000 0.00090 0.00090 1.12065 D35 -3.03413 0.00001 0.00000 0.00084 0.00084 -3.03329 D36 -0.02187 -0.00001 0.00000 -0.00086 -0.00086 -0.02273 D37 2.99174 0.00000 0.00000 -0.00072 -0.00072 2.99101 D38 -3.00248 -0.00001 0.00000 -0.00068 -0.00068 -3.00317 D39 0.01112 0.00000 0.00000 -0.00054 -0.00054 0.01058 D40 1.84565 0.00000 0.00000 -0.00122 -0.00122 1.84443 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-5.442119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843020 0.771099 0.655057 2 6 0 1.401664 -0.056716 -0.446635 3 1 0 -0.681433 0.730536 2.229628 4 6 0 -0.190444 0.108471 1.480607 5 6 0 0.826280 -1.423491 -0.565365 6 6 0 0.346925 -2.068211 0.572494 7 6 0 -0.184507 -1.272877 1.608402 8 1 0 1.053003 -1.983365 -1.474757 9 1 0 0.242867 -3.147290 0.600165 10 1 0 -0.693455 -1.753518 2.444452 11 6 0 1.245750 2.024382 0.912709 12 1 0 2.002203 2.539932 0.340413 13 1 0 0.837689 2.625866 1.711568 14 6 0 2.363592 0.355821 -1.283333 15 1 0 2.824440 1.332595 -1.225798 16 1 0 2.757310 -0.251694 -2.085616 17 8 0 -0.879790 -0.781886 -1.161132 18 8 0 -1.847834 1.584613 -0.529110 19 16 0 -1.629246 0.187122 -0.345723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 H 2.192003 3.481586 0.000000 4 C 1.479410 2.505265 1.090444 0.000000 5 C 2.511162 1.487695 3.837319 2.750751 0.000000 6 C 2.883506 2.489420 3.411246 2.418962 1.392900 7 C 2.478410 2.866733 2.155579 1.387260 2.402007 8 H 3.488162 2.211465 4.908767 3.828330 1.091721 9 H 3.964464 3.462694 4.306625 3.400429 2.161092 10 H 3.454907 3.953105 2.493354 2.156159 3.387848 11 C 1.341377 2.490600 2.668773 2.460868 3.774716 12 H 2.138102 2.778970 3.747660 3.466951 4.232251 13 H 2.134574 3.488861 2.483626 2.729044 4.645626 14 C 2.498390 1.339984 4.664064 3.771425 2.458609 15 H 2.789071 2.135784 4.959192 4.232331 3.467682 16 H 3.495983 2.135896 5.604557 4.640788 2.722709 17 O 2.945909 2.498281 3.718066 2.871710 1.917621 18 O 3.050369 3.641428 3.114575 2.994144 4.025033 19 S 2.730327 3.042376 2.797514 2.326332 2.944813 6 7 8 9 10 6 C 0.000000 7 C 1.409993 0.000000 8 H 2.167252 3.397365 0.000000 9 H 1.084438 2.170856 2.513233 0.000000 10 H 2.164636 1.090424 4.296876 2.494133 0.000000 11 C 4.203920 3.660811 4.668959 5.277277 4.514341 12 H 4.901917 4.574606 4.965485 5.958795 5.488832 13 H 4.855172 4.031839 5.607498 5.909177 4.696864 14 C 3.658821 4.184208 2.688137 4.507420 5.262246 15 H 4.575742 4.886198 3.767700 5.483432 5.947303 16 H 4.021845 4.831446 2.505294 4.681914 5.889378 17 O 2.482927 2.897380 2.297304 3.155577 3.738854 18 O 4.401548 3.937114 4.694632 5.295017 4.617118 19 S 3.136065 2.835044 3.630453 3.939266 3.525176 11 12 13 14 15 11 C 0.000000 12 H 1.079601 0.000000 13 H 1.080034 1.800984 0.000000 14 C 2.975948 2.745450 4.055973 0.000000 15 H 2.746642 2.141671 3.774632 1.081563 0.000000 16 H 4.056512 3.774782 5.136526 1.080623 1.803820 17 O 4.085813 4.647042 4.776496 3.439308 4.265739 18 O 3.441293 4.060972 3.649230 4.451392 4.730648 19 S 3.636588 4.381087 4.033074 4.104915 4.682089 16 17 18 19 16 H 0.000000 17 O 3.790022 0.000000 18 O 5.196353 2.633795 0.000000 19 S 4.739373 1.471581 1.426321 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 -0.776834 -0.799873 0.682322 2 6 0 -1.419408 0.004907 -0.390297 3 1 0 0.819943 -0.699834 2.180712 4 6 0 0.269863 -0.097672 1.456915 5 6 0 -0.902566 1.392299 -0.536081 6 6 0 -0.393020 2.056050 0.577458 7 6 0 0.217959 1.282619 1.585718 8 1 0 -1.194350 1.942104 -1.432982 9 1 0 -0.328595 3.138323 0.600702 10 1 0 0.748530 1.783159 2.396260 11 6 0 -1.118869 -2.067163 0.958514 12 1 0 -1.882296 -2.611619 0.423459 13 1 0 -0.649909 -2.651832 1.736146 14 6 0 -2.404703 -0.444693 -1.179356 15 1 0 -2.824950 -1.438110 -1.100034 16 1 0 -2.859742 0.146540 -1.961104 17 8 0 0.795462 0.814886 -1.214733 18 8 0 1.881914 -1.512581 -0.632157 19 16 0 1.619865 -0.124125 -0.437449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952633 1.1017047 0.9365991 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 349.5560610165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000101 0.000261 0.001006 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542157782E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0003 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 -0.000000652 -0.000002299 0.000007884 2 6 -0.000001259 0.000000632 -0.000003490 3 1 -0.000003728 -0.000002723 -0.000009254 4 6 -0.000010491 -0.000005691 -0.000021286 5 6 -0.000000056 -0.000002598 0.000005553 6 6 -0.000008681 0.000000565 -0.000009137 7 6 0.000007159 0.000009802 0.000004768 8 1 -0.000003207 0.000000868 0.000000315 9 1 0.000000230 0.000000295 -0.000000757 10 1 0.000001844 0.000000436 0.000001315 11 6 -0.000003797 0.000001945 -0.000002601 12 1 0.000000176 0.000000037 0.000000267 13 1 -0.000000013 -0.000000136 -0.000000028 14 6 0.000003622 -0.000000339 0.000003602 15 1 0.000000295 -0.000000039 0.000000139 16 1 -0.000000410 0.000000132 -0.000000426 17 8 -0.000007290 0.000009348 0.000006896 18 8 -0.000001165 -0.000006535 0.000000516 19 16 0.000027424 -0.000003698 0.000015722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027424 RMS 0.000006577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081678 RMS 0.000012795 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14288 0.00175 0.01055 0.01180 0.01401 Eigenvalues --- 0.01703 0.01860 0.01926 0.01973 0.02104 Eigenvalues --- 0.02628 0.03021 0.04297 0.04446 0.04910 Eigenvalues --- 0.05415 0.06902 0.07217 0.07783 0.08532 Eigenvalues --- 0.08600 0.10226 0.10385 0.10685 0.10795 Eigenvalues --- 0.10902 0.14006 0.14515 0.14804 0.15909 Eigenvalues --- 0.17234 0.18555 0.22114 0.25922 0.26498 Eigenvalues --- 0.26839 0.26953 0.27306 0.27936 0.28071 Eigenvalues --- 0.28146 0.36321 0.37325 0.38796 0.44558 Eigenvalues --- 0.50354 0.52359 0.60426 0.66666 0.75646 Eigenvalues --- 0.77115 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.67826 0.30441 -0.24113 -0.19107 0.18660 R7 D6 D15 D23 A15 1 0.17426 0.17288 -0.17024 -0.15125 0.14426 RFO step: Lambda0=2.209299489D-08 Lambda=-6.43789968D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056902 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 -0.00001 0.00000 0.00000 0.00000 2.80997 R2 2.79568 -0.00001 0.00000 0.00000 0.00000 2.79568 R3 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R5 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R6 2.06064 -0.00001 0.00000 0.00000 0.00000 2.06064 R7 2.62154 -0.00001 0.00000 -0.00002 -0.00002 2.62152 R8 2.63220 -0.00001 0.00000 -0.00007 -0.00007 2.63213 R9 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06304 R10 3.62378 -0.00002 0.00000 0.00052 0.00052 3.62430 R11 2.66450 0.00000 0.00000 0.00004 0.00004 2.66454 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78089 -0.00001 0.00000 -0.00010 -0.00010 2.78078 R19 2.69536 -0.00001 0.00000 -0.00001 -0.00001 2.69534 A1 2.01145 0.00000 0.00000 -0.00002 -0.00002 2.01143 A2 2.15276 0.00000 0.00000 0.00002 0.00002 2.15278 A3 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A4 2.01008 -0.00001 0.00000 0.00000 0.00000 2.01008 A5 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A6 2.10674 0.00001 0.00000 0.00000 0.00000 2.10674 A7 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A8 2.08795 0.00001 0.00000 0.00002 0.00002 2.08797 A9 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10213 A10 2.08650 0.00001 0.00000 -0.00002 -0.00002 2.08647 A11 2.04577 -0.00001 0.00000 0.00003 0.00003 2.04579 A12 1.63234 -0.00002 0.00000 -0.00001 -0.00001 1.63233 A13 2.11130 0.00000 0.00000 0.00005 0.00005 2.11135 A14 1.67346 -0.00002 0.00000 -0.00007 -0.00007 1.67339 A15 1.66851 0.00003 0.00000 -0.00010 -0.00010 1.66841 A16 2.05872 -0.00001 0.00000 0.00000 0.00000 2.05872 A17 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A18 2.10177 0.00000 0.00000 -0.00001 -0.00001 2.10175 A19 2.08932 0.00000 0.00000 -0.00003 -0.00003 2.08929 A20 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09586 -0.00008 0.00000 -0.00004 -0.00004 2.09582 A29 2.28099 0.00000 0.00000 0.00009 0.00009 2.28107 D1 0.01231 0.00000 0.00000 0.00054 0.00054 0.01284 D2 -3.11684 -0.00001 0.00000 0.00071 0.00071 -3.11613 D3 3.13771 0.00000 0.00000 0.00066 0.00066 3.13838 D4 0.00857 0.00000 0.00000 0.00084 0.00084 0.00941 D5 -3.04004 0.00001 0.00000 -0.00025 -0.00025 -3.04029 D6 0.47661 0.00001 0.00000 -0.00028 -0.00028 0.47633 D7 0.11740 0.00000 0.00000 -0.00037 -0.00037 0.11702 D8 -2.64914 0.00000 0.00000 -0.00040 -0.00040 -2.64954 D9 0.00756 0.00000 0.00000 -0.00006 -0.00006 0.00750 D10 3.13881 0.00000 0.00000 -0.00005 -0.00005 3.13875 D11 3.13200 0.00000 0.00000 0.00008 0.00008 3.13207 D12 -0.01994 0.00000 0.00000 0.00008 0.00008 -0.01986 D13 -0.51151 0.00000 0.00000 -0.00038 -0.00038 -0.51189 D14 2.92572 -0.00001 0.00000 -0.00059 -0.00059 2.92513 D15 1.21285 -0.00003 0.00000 -0.00047 -0.00047 1.21238 D16 2.61810 0.00000 0.00000 -0.00055 -0.00055 2.61755 D17 -0.22786 -0.00001 0.00000 -0.00076 -0.00076 -0.22861 D18 -1.94073 -0.00003 0.00000 -0.00064 -0.00064 -1.94137 D19 0.00614 0.00000 0.00000 -0.00003 -0.00003 0.00612 D20 -3.13334 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D21 -3.12235 0.00000 0.00000 0.00016 0.00016 -3.12219 D22 0.02135 0.00000 0.00000 0.00017 0.00017 0.02152 D23 -0.49137 -0.00001 0.00000 -0.00021 -0.00021 -0.49158 D24 2.77953 0.00000 0.00000 -0.00009 -0.00009 2.77944 D25 3.04118 -0.00001 0.00000 -0.00024 -0.00024 3.04094 D26 0.02889 0.00000 0.00000 -0.00012 -0.00012 0.02878 D27 0.53191 0.00000 0.00000 -0.00010 -0.00010 0.53181 D28 -2.77175 -0.00001 0.00000 -0.00003 -0.00003 -2.77179 D29 -2.91665 0.00001 0.00000 0.00011 0.00011 -2.91654 D30 0.06287 0.00000 0.00000 0.00018 0.00018 0.06305 D31 -1.16872 0.00003 0.00000 -0.00004 -0.00004 -1.16876 D32 1.81080 0.00002 0.00000 0.00003 0.00003 1.81082 D33 -0.97726 -0.00001 0.00000 -0.00025 -0.00025 -0.97751 D34 1.12065 0.00000 0.00000 -0.00029 -0.00029 1.12037 D35 -3.03329 0.00000 0.00000 -0.00027 -0.00027 -3.03356 D36 -0.02273 0.00001 0.00000 0.00038 0.00038 -0.02235 D37 2.99101 0.00000 0.00000 0.00027 0.00027 2.99128 D38 -3.00317 0.00001 0.00000 0.00032 0.00032 -3.00285 D39 0.01058 0.00000 0.00000 0.00020 0.00020 0.01078 D40 1.84443 0.00000 0.00000 0.00053 0.00053 1.84495 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000569 0.001200 YES Predicted change in Energy=-2.114300D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842992 0.771106 0.654888 2 6 0 1.401811 -0.056802 -0.446645 3 1 0 -0.681280 0.730404 2.229627 4 6 0 -0.190315 0.108380 1.480558 5 6 0 0.826229 -1.423469 -0.565548 6 6 0 0.346869 -2.068250 0.572233 7 6 0 -0.184272 -1.272958 1.608351 8 1 0 1.052637 -1.983180 -1.475107 9 1 0 0.242619 -3.147316 0.599779 10 1 0 -0.693015 -1.753638 2.444502 11 6 0 1.245330 2.024580 0.912216 12 1 0 2.001611 2.540227 0.339776 13 1 0 0.837098 2.626137 1.710936 14 6 0 2.364190 0.355503 -1.282939 15 1 0 2.825297 1.332139 -1.225173 16 1 0 2.758044 -0.252081 -2.085103 17 8 0 -0.880082 -0.781410 -1.161032 18 8 0 -1.848376 1.584745 -0.528126 19 16 0 -1.629354 0.187274 -0.345168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 H 2.192000 3.481579 0.000000 4 C 1.479412 2.505247 1.090443 0.000000 5 C 2.511156 1.487686 3.837285 2.750722 0.000000 6 C 2.883559 2.489365 3.411233 2.418954 1.392865 7 C 2.478419 2.866654 2.155565 1.387250 2.402000 8 H 3.488111 2.211467 4.908672 3.828251 1.091712 9 H 3.964532 3.462659 4.306589 3.400406 2.161073 10 H 3.454905 3.953009 2.493346 2.156156 3.387849 11 C 1.341377 2.490611 2.668762 2.460877 3.774715 12 H 2.138103 2.778989 3.747653 3.466959 4.232259 13 H 2.134576 3.488870 2.483610 2.729057 4.645622 14 C 2.498388 1.339984 4.664071 3.771404 2.458600 15 H 2.789071 2.135785 4.959215 4.232314 3.467673 16 H 3.495981 2.135895 5.604563 4.640764 2.722702 17 O 2.945650 2.498488 3.717751 2.871498 1.917899 18 O 3.050409 3.642120 3.114035 2.993933 4.025452 19 S 2.730104 3.042669 2.797035 2.326012 2.944986 6 7 8 9 10 6 C 0.000000 7 C 1.410015 0.000000 8 H 2.167244 3.397362 0.000000 9 H 1.084440 2.170868 2.513264 0.000000 10 H 2.164656 1.090423 4.296897 2.494144 0.000000 11 C 4.204056 3.660892 4.668896 5.277458 4.514423 12 H 4.902068 4.574686 4.965437 5.959010 5.488912 13 H 4.855331 4.031955 5.607417 5.909385 4.696999 14 C 3.658665 4.184030 2.688222 4.507265 5.262015 15 H 4.575578 4.885990 3.767775 5.483265 5.947021 16 H 4.021650 4.831254 2.505437 4.681703 5.889126 17 O 2.483058 2.897456 2.297454 3.155698 3.738998 18 O 4.401621 3.937035 4.694970 5.294982 4.616946 19 S 3.135996 2.834920 3.630524 3.939124 3.525072 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800986 0.000000 14 C 2.975966 2.745485 4.055993 0.000000 15 H 2.746671 2.141728 3.774665 1.081561 0.000000 16 H 4.056527 3.774813 5.136544 1.080623 1.803817 17 O 4.085256 4.646488 4.775802 3.439874 4.266267 18 O 3.440793 4.060616 3.648242 4.452695 4.732114 19 S 3.636003 4.380576 4.032246 4.105619 4.682845 16 17 18 19 16 H 0.000000 17 O 3.790785 0.000000 18 O 5.197808 2.633791 0.000000 19 S 4.740218 1.471527 1.426314 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 -0.775954 -0.800596 0.682172 2 6 0 -1.419761 0.003880 -0.389936 3 1 0 0.821081 -0.699280 2.180197 4 6 0 0.270258 -0.097522 1.456632 5 6 0 -0.903963 1.391635 -0.535876 6 6 0 -0.394600 2.055717 0.577505 7 6 0 0.217112 1.282692 1.585663 8 1 0 -1.196218 1.941172 -1.432777 9 1 0 -0.330907 3.138036 0.600755 10 1 0 0.747333 1.783597 2.396206 11 6 0 -1.116424 -2.068396 0.957952 12 1 0 -1.879402 -2.613516 0.422929 13 1 0 -0.646525 -2.652844 1.735186 14 6 0 -2.405383 -0.446232 -1.178294 15 1 0 -2.825005 -1.439893 -1.098729 16 1 0 -2.861333 0.144790 -1.959669 17 8 0 0.794593 0.815333 -1.214935 18 8 0 1.883521 -1.510935 -0.632213 19 16 0 1.619897 -0.122769 -0.437614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954902 1.1016517 0.9364573 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 349.5555143710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000115 -0.000425 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540129319E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0003 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 -0.000001014 0.000000121 0.000000053 2 6 0.000002555 0.000000418 -0.000001734 3 1 0.000000500 0.000000220 0.000001254 4 6 0.000000650 0.000002080 0.000002065 5 6 0.000000101 0.000001462 -0.000000474 6 6 -0.000002279 -0.000000745 0.000002776 7 6 0.000000773 -0.000003097 -0.000000872 8 1 0.000000271 -0.000000543 -0.000000627 9 1 -0.000000035 0.000000055 0.000000052 10 1 0.000000516 -0.000000100 0.000000194 11 6 -0.000000140 -0.000000080 -0.000000159 12 1 0.000000013 -0.000000049 0.000000047 13 1 -0.000000019 -0.000000016 -0.000000056 14 6 -0.000000111 0.000000467 0.000000443 15 1 0.000000006 -0.000000026 0.000000022 16 1 0.000000014 -0.000000015 0.000000042 17 8 0.000000545 -0.000002295 -0.000001527 18 8 -0.000000087 0.000000161 0.000000188 19 16 -0.000002257 0.000001983 -0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007395 RMS 0.000001451 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14410 0.00086 0.01059 0.01185 0.01408 Eigenvalues --- 0.01703 0.01858 0.01927 0.01971 0.02067 Eigenvalues --- 0.02623 0.03020 0.04297 0.04447 0.04926 Eigenvalues --- 0.05385 0.06886 0.07350 0.07776 0.08532 Eigenvalues --- 0.08601 0.10225 0.10383 0.10686 0.10796 Eigenvalues --- 0.10902 0.14020 0.14502 0.14814 0.15925 Eigenvalues --- 0.17237 0.18550 0.22175 0.25923 0.26498 Eigenvalues --- 0.26839 0.26953 0.27307 0.27936 0.28071 Eigenvalues --- 0.28147 0.36323 0.37324 0.38796 0.44568 Eigenvalues --- 0.50367 0.52360 0.60507 0.66846 0.75649 Eigenvalues --- 0.77118 Eigenvectors required to have negative eigenvalues: R10 R18 A28 R11 R8 1 -0.68207 0.30645 -0.24904 -0.19054 0.18631 D6 R7 D15 D23 A15 1 0.17429 0.17320 -0.16095 -0.14889 0.14171 RFO step: Lambda0=1.644334530D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024097 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00001 0.00001 2.80997 R2 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79567 R3 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81132 0.00000 0.00000 0.00001 0.00001 2.81133 R5 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R8 2.63213 0.00000 0.00000 0.00002 0.00002 2.63215 R9 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R10 3.62430 0.00000 0.00000 -0.00016 -0.00016 3.62414 R11 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66453 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78078 0.00000 0.00000 0.00002 0.00002 2.78080 R19 2.69534 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A2 2.15278 0.00000 0.00000 -0.00002 -0.00002 2.15276 A3 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01006 A5 2.16630 0.00000 0.00000 0.00001 0.00001 2.16630 A6 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A7 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A8 2.08797 0.00000 0.00000 0.00003 0.00003 2.08800 A9 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A10 2.08647 0.00000 0.00000 -0.00003 -0.00003 2.08644 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04580 A12 1.63233 0.00000 0.00000 0.00008 0.00008 1.63241 A13 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A14 1.67339 0.00000 0.00000 0.00003 0.00003 1.67342 A15 1.66841 0.00000 0.00000 -0.00002 -0.00002 1.66839 A16 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A19 2.08929 0.00000 0.00000 0.00001 0.00001 2.08931 A20 2.10313 0.00000 0.00000 -0.00001 -0.00001 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00001 0.00000 0.00003 0.00003 2.09585 A29 2.28107 0.00000 0.00000 0.00003 0.00003 2.28110 D1 0.01284 0.00000 0.00000 0.00035 0.00035 0.01319 D2 -3.11613 0.00000 0.00000 0.00040 0.00040 -3.11573 D3 3.13838 0.00000 0.00000 0.00037 0.00037 3.13875 D4 0.00941 0.00000 0.00000 0.00042 0.00042 0.00983 D5 -3.04029 0.00000 0.00000 -0.00022 -0.00022 -3.04051 D6 0.47633 0.00000 0.00000 -0.00028 -0.00028 0.47606 D7 0.11702 0.00000 0.00000 -0.00024 -0.00024 0.11678 D8 -2.64954 0.00000 0.00000 -0.00030 -0.00030 -2.64984 D9 0.00750 0.00000 0.00000 0.00001 0.00001 0.00750 D10 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D11 3.13207 0.00000 0.00000 0.00003 0.00003 3.13210 D12 -0.01986 0.00000 0.00000 0.00002 0.00002 -0.01984 D13 -0.51189 0.00000 0.00000 -0.00025 -0.00025 -0.51214 D14 2.92513 0.00000 0.00000 -0.00015 -0.00015 2.92499 D15 1.21238 0.00000 0.00000 -0.00017 -0.00017 1.21221 D16 2.61755 0.00000 0.00000 -0.00030 -0.00030 2.61725 D17 -0.22861 0.00000 0.00000 -0.00019 -0.00019 -0.22881 D18 -1.94137 0.00000 0.00000 -0.00022 -0.00022 -1.94158 D19 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D20 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D21 -3.12219 0.00000 0.00000 0.00005 0.00005 -3.12214 D22 0.02152 0.00000 0.00000 0.00004 0.00004 0.02156 D23 -0.49158 0.00000 0.00000 0.00007 0.00007 -0.49151 D24 2.77944 0.00000 0.00000 0.00003 0.00003 2.77947 D25 3.04094 0.00000 0.00000 0.00001 0.00001 3.04095 D26 0.02878 0.00000 0.00000 -0.00003 -0.00003 0.02875 D27 0.53181 0.00000 0.00000 0.00005 0.00005 0.53186 D28 -2.77179 0.00000 0.00000 0.00006 0.00006 -2.77173 D29 -2.91654 0.00000 0.00000 -0.00006 -0.00006 -2.91660 D30 0.06305 0.00000 0.00000 -0.00005 -0.00005 0.06300 D31 -1.16876 0.00000 0.00000 -0.00007 -0.00007 -1.16883 D32 1.81082 0.00000 0.00000 -0.00005 -0.00005 1.81077 D33 -0.97751 0.00000 0.00000 -0.00003 -0.00003 -0.97755 D34 1.12037 0.00000 0.00000 -0.00005 -0.00005 1.12032 D35 -3.03356 0.00000 0.00000 -0.00005 -0.00005 -3.03360 D36 -0.02235 0.00000 0.00000 0.00004 0.00004 -0.02231 D37 2.99128 0.00000 0.00000 0.00008 0.00008 2.99136 D38 -3.00285 0.00000 0.00000 0.00003 0.00003 -3.00282 D39 0.01078 0.00000 0.00000 0.00007 0.00007 0.01085 D40 1.84495 0.00000 0.00000 0.00004 0.00004 1.84499 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-8.148336D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,14) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3873 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(5,17) 1.9179 -DE/DX = 0.0 ! ! R11 R(6,7) 1.41 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0844 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,13) 1.08 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.2464 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.345 -DE/DX = 0.0 ! ! A3 A(4,1,11) 121.4021 -DE/DX = 0.0 ! ! A4 A(1,2,5) 115.169 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.1197 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.7073 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.2525 -DE/DX = 0.0 ! ! A8 A(1,4,7) 119.6319 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4431 -DE/DX = 0.0 ! ! A10 A(2,5,6) 119.5461 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2154 -DE/DX = 0.0 ! ! A12 A(2,5,17) 93.5254 -DE/DX = 0.0 ! ! A13 A(6,5,8) 120.9713 -DE/DX = 0.0 ! ! A14 A(6,5,17) 95.8781 -DE/DX = 0.0 ! ! A15 A(8,5,17) 95.5929 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.9561 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.9612 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.4215 -DE/DX = 0.0 ! ! A19 A(4,7,6) 119.7077 -DE/DX = 0.0 ! ! A20 A(4,7,10) 120.5006 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.3793 -DE/DX = 0.0 ! ! A22 A(1,11,12) 123.6917 -DE/DX = 0.0 ! ! A23 A(1,11,13) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.4153 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.5075 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,17,19) 120.0818 -DE/DX = 0.0 ! ! A29 A(17,19,18) 130.6958 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.7358 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.541 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) 179.8157 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.539 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -174.1955 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 27.2919 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 6.7049 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -151.8076 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 0.4296 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 179.8373 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.4547 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) -1.1377 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -29.3289 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 167.5978 -DE/DX = 0.0 ! ! D15 D(1,2,5,17) 69.4641 -DE/DX = 0.0 ! ! D16 D(14,2,5,6) 149.9747 -DE/DX = 0.0 ! ! D17 D(14,2,5,8) -13.0985 -DE/DX = 0.0 ! ! D18 D(14,2,5,17) -111.2322 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 0.3505 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -179.5283 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) -178.8882 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) 1.233 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -28.1654 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 159.25 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 174.2333 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 1.6487 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 30.4705 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -158.8117 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -167.1055 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 3.6124 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -66.9652 -DE/DX = 0.0 ! ! D32 D(17,5,6,9) 103.7526 -DE/DX = 0.0 ! ! D33 D(2,5,17,19) -56.0073 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) 64.1923 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) -173.81 -DE/DX = 0.0 ! ! D36 D(5,6,7,4) -1.2805 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 171.3876 -DE/DX = 0.0 ! ! D38 D(9,6,7,4) -172.0506 -DE/DX = 0.0 ! ! D39 D(9,6,7,10) 0.6175 -DE/DX = 0.0 ! ! D40 D(5,17,19,18) 105.708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842992 0.771106 0.654888 2 6 0 1.401811 -0.056802 -0.446645 3 1 0 -0.681280 0.730404 2.229627 4 6 0 -0.190315 0.108380 1.480558 5 6 0 0.826229 -1.423469 -0.565548 6 6 0 0.346869 -2.068250 0.572233 7 6 0 -0.184272 -1.272958 1.608351 8 1 0 1.052637 -1.983180 -1.475107 9 1 0 0.242619 -3.147316 0.599779 10 1 0 -0.693015 -1.753638 2.444502 11 6 0 1.245330 2.024580 0.912216 12 1 0 2.001611 2.540227 0.339776 13 1 0 0.837098 2.626137 1.710936 14 6 0 2.364190 0.355503 -1.282939 15 1 0 2.825297 1.332139 -1.225173 16 1 0 2.758044 -0.252081 -2.085103 17 8 0 -0.880082 -0.781410 -1.161032 18 8 0 -1.848376 1.584745 -0.528126 19 16 0 -1.629354 0.187274 -0.345168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 H 2.192000 3.481579 0.000000 4 C 1.479412 2.505247 1.090443 0.000000 5 C 2.511156 1.487686 3.837285 2.750722 0.000000 6 C 2.883559 2.489365 3.411233 2.418954 1.392865 7 C 2.478419 2.866654 2.155565 1.387250 2.402000 8 H 3.488111 2.211467 4.908672 3.828251 1.091712 9 H 3.964532 3.462659 4.306589 3.400406 2.161073 10 H 3.454905 3.953009 2.493346 2.156156 3.387849 11 C 1.341377 2.490611 2.668762 2.460877 3.774715 12 H 2.138103 2.778989 3.747653 3.466959 4.232259 13 H 2.134576 3.488870 2.483610 2.729057 4.645622 14 C 2.498388 1.339984 4.664071 3.771404 2.458600 15 H 2.789071 2.135785 4.959215 4.232314 3.467673 16 H 3.495981 2.135895 5.604563 4.640764 2.722702 17 O 2.945650 2.498488 3.717751 2.871498 1.917899 18 O 3.050409 3.642120 3.114035 2.993933 4.025452 19 S 2.730104 3.042669 2.797035 2.326012 2.944986 6 7 8 9 10 6 C 0.000000 7 C 1.410015 0.000000 8 H 2.167244 3.397362 0.000000 9 H 1.084440 2.170868 2.513264 0.000000 10 H 2.164656 1.090423 4.296897 2.494144 0.000000 11 C 4.204056 3.660892 4.668896 5.277458 4.514423 12 H 4.902068 4.574686 4.965437 5.959010 5.488912 13 H 4.855331 4.031955 5.607417 5.909385 4.696999 14 C 3.658665 4.184030 2.688222 4.507265 5.262015 15 H 4.575578 4.885990 3.767775 5.483265 5.947021 16 H 4.021650 4.831254 2.505437 4.681703 5.889126 17 O 2.483058 2.897456 2.297454 3.155698 3.738998 18 O 4.401621 3.937035 4.694970 5.294982 4.616946 19 S 3.135996 2.834920 3.630524 3.939124 3.525072 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800986 0.000000 14 C 2.975966 2.745485 4.055993 0.000000 15 H 2.746671 2.141728 3.774665 1.081561 0.000000 16 H 4.056527 3.774813 5.136544 1.080623 1.803817 17 O 4.085256 4.646488 4.775802 3.439874 4.266267 18 O 3.440793 4.060616 3.648242 4.452695 4.732114 19 S 3.636003 4.380576 4.032246 4.105619 4.682845 16 17 18 19 16 H 0.000000 17 O 3.790785 0.000000 18 O 5.197808 2.633791 0.000000 19 S 4.740218 1.471527 1.426314 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 -0.775954 -0.800596 0.682172 2 6 0 -1.419761 0.003880 -0.389936 3 1 0 0.821081 -0.699280 2.180197 4 6 0 0.270258 -0.097522 1.456632 5 6 0 -0.903963 1.391635 -0.535876 6 6 0 -0.394600 2.055717 0.577505 7 6 0 0.217112 1.282692 1.585663 8 1 0 -1.196218 1.941172 -1.432777 9 1 0 -0.330907 3.138036 0.600755 10 1 0 0.747333 1.783597 2.396206 11 6 0 -1.116424 -2.068396 0.957952 12 1 0 -1.879402 -2.613516 0.422929 13 1 0 -0.646525 -2.652844 1.735186 14 6 0 -2.405383 -0.446232 -1.178294 15 1 0 -2.825005 -1.439893 -1.098729 16 1 0 -2.861333 0.144790 -1.959669 17 8 0 0.794593 0.815333 -1.214935 18 8 0 1.883521 -1.510935 -0.632213 19 16 0 1.619897 -0.122769 -0.437614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954902 1.1016517 0.9364573 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.12209 -0.26234 -0.25373 -0.26370 -0.35630 2 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06796 3 1PY 0.03009 -0.07158 -0.01764 0.11335 0.12599 4 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13453 5 2 C 1S 0.09644 -0.29673 -0.24427 -0.34324 0.25807 6 1PX 0.03862 -0.04826 0.00091 0.09984 -0.08180 7 1PY 0.00441 -0.03579 0.00904 0.13128 0.13770 8 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 9 3 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 10 4 C 1S 0.13615 -0.25193 -0.18782 0.16744 -0.33901 11 1PX -0.00151 0.06306 0.05362 0.03938 0.04867 12 1PY 0.01139 -0.07124 -0.01115 0.16974 0.05827 13 1PZ -0.05514 0.04924 0.02275 0.03358 0.00312 14 5 C 1S 0.08535 -0.30691 -0.16301 0.07351 0.37937 15 1PX 0.02478 -0.03350 0.03789 0.08470 -0.03942 16 1PY -0.03189 0.05140 0.02828 0.11765 -0.01502 17 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00062 18 6 C 1S 0.07805 -0.28543 -0.14941 0.33856 0.18681 19 1PX 0.00906 -0.00758 0.01283 0.05065 -0.06064 20 1PY -0.04382 0.11364 0.05611 -0.06452 -0.01345 21 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 22 7 C 1S 0.09751 -0.28306 -0.16290 0.39602 -0.11295 23 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03165 24 1PY -0.03262 0.04337 0.03445 0.00731 0.12226 25 1PZ -0.03772 0.08731 0.03375 -0.06431 -0.04832 26 8 H 1S 0.02076 -0.09668 -0.05224 0.00664 0.17539 27 9 H 1S 0.01823 -0.08182 -0.04334 0.12601 0.07648 28 10 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04954 29 11 C 1S 0.04181 -0.10385 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY 0.02798 -0.06515 -0.07021 -0.08496 -0.10815 32 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 33 12 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 34 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 35 14 C 1S 0.02796 -0.12919 -0.14398 -0.36940 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY 0.00558 -0.02881 -0.01938 -0.01331 0.08018 38 1PZ 0.01252 -0.04591 -0.04694 -0.07872 0.02174 39 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07423 40 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 41 17 O 1S 0.37404 -0.27261 0.59733 -0.10084 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02327 -0.05900 43 1PY -0.16055 0.01284 -0.12031 0.03724 0.02315 44 1PZ 0.11542 -0.08208 0.09270 0.00980 0.00277 45 18 O 1S 0.47367 0.42961 -0.33880 0.05214 0.09466 46 1PX -0.07192 -0.01590 0.00632 0.00253 0.00487 47 1PY 0.25712 0.15231 -0.07582 0.01189 0.02036 48 1PZ 0.02070 0.02007 -0.03886 0.01027 -0.00906 49 19 S 1S 0.61124 0.09349 0.11895 -0.00070 -0.01375 50 1PX -0.10427 0.14121 -0.14537 0.02204 0.02977 51 1PY -0.13463 -0.27097 0.30290 -0.02926 -0.03420 52 1PZ -0.12865 -0.01761 -0.14969 0.05175 -0.03985 53 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 54 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 55 1D-1 -0.01505 0.02116 -0.04636 0.00978 0.00683 56 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 57 1D-2 -0.05838 -0.00226 -0.02863 0.00222 -0.00451 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12559 -0.21663 -0.03471 -0.20505 2 1PX 0.04415 -0.13574 0.14327 0.08775 -0.13449 3 1PY 0.15776 -0.24440 -0.14889 -0.02410 -0.07248 4 1PZ -0.02109 0.00192 0.22552 0.04795 -0.10414 5 2 C 1S 0.11452 -0.15043 -0.23553 -0.10147 0.18764 6 1PX -0.15809 -0.17226 -0.10651 -0.04910 0.04393 7 1PY -0.10556 -0.14105 0.17722 0.00787 0.17910 8 1PZ -0.11528 -0.08505 -0.21663 -0.03608 -0.06268 9 3 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06643 10 4 C 1S 0.26473 -0.26040 0.27558 0.04579 -0.13658 11 1PX 0.06618 0.04454 0.12063 0.06003 0.12145 12 1PY 0.15823 0.10308 -0.05339 -0.10341 0.22552 13 1PZ 0.07082 0.06083 0.16305 -0.06818 0.08528 14 5 C 1S -0.33546 -0.18360 0.25069 0.03584 0.13538 15 1PX -0.05835 0.05449 -0.02304 -0.03267 -0.13168 16 1PY -0.12474 0.14168 0.12686 0.11891 -0.20567 17 1PZ -0.05990 0.06648 -0.16670 0.07629 -0.11323 18 6 C 1S -0.24215 0.32343 -0.10588 0.11442 -0.23693 19 1PX 0.09568 0.09883 -0.06964 -0.05354 0.02410 20 1PY -0.02695 0.08058 0.00929 0.05520 -0.13168 21 1PZ 0.19829 0.16184 -0.17871 -0.08838 0.07239 22 7 C 1S 0.29882 0.26219 -0.04299 -0.15155 0.21144 23 1PX 0.07645 -0.01651 0.08193 -0.01039 0.11089 24 1PY -0.13493 0.25074 -0.19090 -0.00721 -0.01524 25 1PZ 0.09299 -0.02092 0.09138 -0.08067 0.13659 26 8 H 1S -0.14881 -0.07831 0.24037 0.01705 0.07499 27 9 H 1S -0.11858 0.19702 -0.04709 0.08137 -0.18727 28 10 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 29 11 C 1S -0.31330 0.32632 0.18664 -0.00420 0.24493 30 1PX -0.01843 -0.05539 0.03903 0.02796 -0.09309 31 1PY -0.03381 -0.06700 -0.13314 -0.01889 -0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02073 0.00348 33 12 H 1S -0.12193 0.20297 0.08705 -0.00999 0.20651 34 13 H 1S -0.13801 0.15016 0.18451 0.01919 0.16158 35 14 C 1S 0.37685 0.25399 0.17507 0.10571 -0.22437 36 1PX 0.01631 -0.06091 -0.11028 -0.06737 0.15780 37 1PY 0.00807 -0.06977 0.04452 -0.01534 0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05515 0.09117 39 15 H 1S 0.16067 0.17273 0.08386 0.07088 -0.19840 40 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 41 17 O 1S -0.05034 0.05063 0.13590 -0.46265 -0.15591 42 1PX 0.06763 0.08123 -0.09718 0.18365 0.01980 43 1PY -0.04201 0.00061 0.08556 -0.16087 -0.08154 44 1PZ -0.00739 -0.02128 -0.03066 0.16084 0.04602 45 18 O 1S -0.05659 0.04160 0.08315 -0.46899 -0.14909 46 1PX 0.00089 0.01636 0.00747 -0.04839 -0.00600 47 1PY 0.00395 0.00394 -0.03586 0.22338 0.09511 48 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 49 19 S 1S 0.04863 -0.00908 -0.07785 0.48627 0.16514 50 1PX -0.00663 0.04608 0.00324 -0.00173 0.02103 51 1PY 0.02471 0.02005 -0.01870 0.05945 0.01557 52 1PZ 0.02893 -0.06763 0.04458 0.06961 -0.00786 53 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 54 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 55 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 56 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 57 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00179 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.10777 -0.00371 0.20190 0.07746 -0.01244 2 1PX -0.01858 0.20462 0.02355 -0.15942 -0.02569 3 1PY -0.13195 0.01901 -0.13040 -0.00002 0.02380 4 1PZ 0.03499 0.23202 0.02450 0.13326 0.08837 5 2 C 1S 0.10192 0.05159 -0.19253 -0.06060 0.01378 6 1PX -0.10623 -0.03472 0.17830 -0.09620 -0.11202 7 1PY -0.05223 0.28942 0.06634 0.07540 -0.03541 8 1PZ -0.09402 -0.14280 0.02800 0.15028 -0.02894 9 3 H 1S 0.18973 -0.04831 -0.23821 -0.07831 -0.03623 10 4 C 1S 0.02497 -0.03179 -0.19432 -0.00655 0.01796 11 1PX 0.08854 -0.18965 -0.13263 -0.20732 -0.09515 12 1PY -0.22098 -0.18524 0.05556 0.16333 0.04549 13 1PZ 0.17322 -0.10061 -0.16689 0.14031 0.00422 14 5 C 1S 0.01777 -0.08534 0.12945 0.10501 -0.04553 15 1PX -0.14267 -0.14205 0.02161 -0.21244 0.05812 16 1PY 0.10342 -0.26805 -0.00704 0.15048 0.01229 17 1PZ -0.22022 0.05065 -0.25298 0.11535 -0.01718 18 6 C 1S 0.05133 0.05334 -0.17611 -0.04405 0.02460 19 1PX 0.00540 0.04691 0.10264 -0.22724 0.02611 20 1PY 0.37516 -0.04629 -0.13182 -0.11021 -0.09771 21 1PZ 0.05538 0.27914 0.07069 -0.06426 0.05879 22 7 C 1S 0.02568 -0.00259 0.16631 0.06192 0.01402 23 1PX 0.13849 -0.17872 0.07020 -0.10984 -0.13509 24 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0.01736 -0.09800 0.35948 44 1PZ -0.11536 -0.05195 0.02291 -0.17449 -0.32368 45 18 O 1S -0.06900 0.03800 -0.11002 0.05878 -0.29033 46 1PX 0.01214 -0.00798 -0.06265 0.18287 0.17746 47 1PY 0.06420 -0.05220 0.11263 -0.00585 0.49728 48 1PZ -0.01494 -0.06055 0.03364 -0.25415 0.10877 49 19 S 1S 0.03186 -0.05665 0.05920 -0.02816 0.06487 50 1PX 0.06202 -0.02477 -0.03816 0.21762 0.34969 51 1PY -0.01931 0.00609 -0.07830 0.12509 -0.19349 52 1PZ -0.06152 -0.10180 0.04235 -0.35103 0.04436 53 1D 0 0.01043 0.01003 -0.01308 0.02747 -0.01870 54 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03869 55 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 56 1D+2 -0.00445 0.00744 0.00372 -0.00858 -0.04228 57 1D-2 0.00694 0.00214 0.00773 -0.01598 -0.00759 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00135 -0.01616 0.07045 0.02137 -0.04279 2 1PX -0.06601 -0.09342 0.05948 -0.11377 0.08129 3 1PY -0.30194 -0.04414 0.28472 -0.09300 -0.06075 4 1PZ 0.07368 -0.05233 -0.04332 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1PZ 0.30930 0.03263 0.14433 -0.08263 -0.03472 45 18 O 1S 0.15556 -0.02207 0.11523 -0.02897 0.04480 46 1PX 0.18859 0.15484 0.36819 -0.03621 0.13901 47 1PY -0.18128 0.07418 -0.10709 0.03687 -0.07090 48 1PZ 0.18301 0.09333 0.19441 0.02583 -0.06805 49 19 S 1S 0.08323 0.01493 0.10246 -0.01647 0.02614 50 1PX 0.09759 0.14707 0.24787 -0.01304 0.07338 51 1PY 0.22112 0.01622 0.22166 -0.05162 0.07817 52 1PZ 0.22381 0.05491 0.19168 0.01758 -0.04101 53 1D 0 -0.02785 -0.01572 -0.01901 0.00639 0.01883 54 1D+1 -0.00694 -0.00166 -0.01653 0.00018 -0.00071 55 1D-1 -0.03849 -0.01423 -0.04613 0.00329 -0.00694 56 1D+2 -0.01764 -0.01376 -0.01097 -0.00042 0.02012 57 1D-2 -0.04270 -0.02790 -0.04998 0.00846 -0.00591 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 C 1S -0.01098 0.05922 -0.01309 0.00027 -0.02217 2 1PX -0.04338 0.19065 -0.05796 0.34511 0.21433 3 1PY 0.04396 0.19172 0.08702 -0.12206 -0.15439 4 1PZ 0.15223 -0.04066 0.38587 -0.00610 0.05709 5 2 C 1S -0.03451 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10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.830045 Mulliken charges: 1 1 C 0.069570 2 C -0.021841 3 H 0.167767 4 C -0.345797 5 C 0.122746 6 C -0.339783 7 C -0.005664 8 H 0.143175 9 H 0.166725 10 H 0.136608 11 C -0.358006 12 H 0.158951 13 H 0.161016 14 C -0.319877 15 H 0.161126 16 H 0.156597 17 O -0.610842 18 O -0.612427 19 S 1.169955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069570 2 C -0.021841 4 C -0.178030 5 C 0.265921 6 C -0.173058 7 C 0.130944 11 C -0.038038 14 C -0.002153 17 O -0.610842 18 O -0.612427 19 S 1.169955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= 1.0778 Z= 1.4845 Tot= 1.9351 N-N= 3.495555143710D+02 E-N=-6.274448714637D+02 KE=-3.453928739069D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927408 2 O -1.107195 -1.027400 3 O -1.071307 -0.931011 4 O -1.014353 -1.021956 5 O -0.990059 -1.003304 6 O -0.899026 -0.909160 7 O -0.848100 -0.862474 8 O -0.772123 -0.773512 9 O -0.748548 -0.638206 10 O -0.716586 -0.719271 11 O -0.633578 -0.629359 12 O -0.607322 -0.580558 13 O -0.601201 -0.604287 14 O -0.586706 -0.497754 15 O -0.546540 -0.405667 16 O -0.539330 -0.464983 17 O -0.525067 -0.511774 18 O -0.518666 -0.434551 19 O -0.510342 -0.528878 20 O -0.490993 -0.485150 21 O -0.471882 -0.380361 22 O -0.454004 -0.435146 23 O -0.443485 -0.394761 24 O -0.433309 -0.382305 25 O -0.426182 -0.355262 26 O -0.402674 -0.386097 27 O -0.369118 -0.361202 28 O -0.350107 -0.281336 29 O -0.307685 -0.336508 30 V -0.030771 -0.281994 31 V -0.015045 -0.177750 32 V 0.022355 -0.140901 33 V 0.028397 -0.244927 34 V 0.044690 -0.247387 35 V 0.084178 -0.212016 36 V 0.101585 -0.068016 37 V 0.133936 -0.221184 38 V 0.138734 -0.224529 39 V 0.152072 -0.239699 40 V 0.166332 -0.180798 41 V 0.173050 -0.214221 42 V 0.188408 -0.249075 43 V 0.195936 -0.212921 44 V 0.208028 -0.210112 45 V 0.209866 -0.233969 46 V 0.211690 -0.217180 47 V 0.214689 -0.225433 48 V 0.219737 -0.241863 49 V 0.222778 -0.243517 50 V 0.227003 -0.244672 51 V 0.228415 -0.232243 52 V 0.238943 -0.253143 53 V 0.275044 -0.067954 54 V 0.285029 -0.126672 55 V 0.290429 -0.107163 56 V 0.297710 -0.108782 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453928739069D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.8429923752,0 .7711055422,0.654888128|C,1.4018112758,-0.0568023797,-0.4466445674|H,- 0.6812798775,0.7304037552,2.2296271127|C,-0.1903153705,0.1083797148,1. 4805577641|C,0.826228815,-1.4234688384,-0.565548155|C,0.3468693631,-2. 06825033,0.5722327002|C,-0.1842723728,-1.2729584139,1.608350695|H,1.05 26367738,-1.9831799631,-1.4751070425|H,0.2426187862,-3.1473161811,0.59 97791284|H,-0.6930146168,-1.753638373,2.4445024995|C,1.2453301756,2.02 45803663,0.9122162262|H,2.0016110108,2.5402268023,0.3397757613|H,0.837 0983003,2.6261367122,1.7109360488|C,2.3641902052,0.3555029316,-1.28293 94258|H,2.8252970466,1.3321390573,-1.2251727708|H,2.75804376,-0.252080 6039,-2.0851034819|O,-0.8800815911,-0.7814097425,-1.1610324212|O,-1.84 83761181,1.5847453936,-0.5281260838|S,-1.6293539408,0.1872735502,-0.34 5168116||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4.073e-0 09|RMSF=1.107e-006|Dipole=0.2541328,-0.4335462,0.571912|PG=C01 [X(C8H8 O2S1)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:19:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8429923752,0.7711055422,0.654888128 C,0,1.4018112758,-0.0568023797,-0.4466445674 H,0,-0.6812798775,0.7304037552,2.2296271127 C,0,-0.1903153705,0.1083797148,1.4805577641 C,0,0.826228815,-1.4234688384,-0.565548155 C,0,0.3468693631,-2.06825033,0.5722327002 C,0,-0.1842723728,-1.2729584139,1.608350695 H,0,1.0526367738,-1.9831799631,-1.4751070425 H,0,0.2426187862,-3.1473161811,0.5997791284 H,0,-0.6930146168,-1.753638373,2.4445024995 C,0,1.2453301756,2.0245803663,0.9122162262 H,0,2.0016110108,2.5402268023,0.3397757613 H,0,0.8370983003,2.6261367122,1.7109360488 C,0,2.3641902052,0.3555029316,-1.2829394258 H,0,2.8252970466,1.3321390573,-1.2251727708 H,0,2.75804376,-0.2520806039,-2.0851034819 O,0,-0.8800815911,-0.7814097425,-1.1610324212 O,0,-1.8483761181,1.5847453936,-0.5281260838 S,0,-1.6293539408,0.1872735502,-0.345168116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.34 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3873 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(5,17) 1.9179 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.41 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.2464 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 123.345 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 121.4021 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 115.169 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 124.1197 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.7073 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.2525 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 119.6319 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4431 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 119.5461 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.2154 calculate D2E/DX2 analytically ! ! A12 A(2,5,17) 93.5254 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 120.9713 calculate D2E/DX2 analytically ! ! A14 A(6,5,17) 95.8781 calculate D2E/DX2 analytically ! ! A15 A(8,5,17) 95.5929 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.9561 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.9612 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 120.4215 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 119.7077 calculate D2E/DX2 analytically ! ! A20 A(4,7,10) 120.5006 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.3793 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 123.6917 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 123.2968 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 123.4153 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 123.5075 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(5,17,19) 120.0818 calculate D2E/DX2 analytically ! ! A29 A(17,19,18) 130.6958 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.7358 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.541 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) 179.8157 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.539 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -174.1955 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 27.2919 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) 6.7049 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) -151.8076 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 0.4296 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 179.8373 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) 179.4547 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) -1.1377 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -29.3289 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 167.5978 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,17) 69.4641 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,6) 149.9747 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,8) -13.0985 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,17) -111.2322 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) 0.3505 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) -179.5283 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) -178.8882 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) 1.233 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -28.1654 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 159.25 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 174.2333 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 1.6487 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) 30.4705 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) -158.8117 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) -167.1055 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) 3.6124 calculate D2E/DX2 analytically ! ! D31 D(17,5,6,7) -66.9652 calculate D2E/DX2 analytically ! ! D32 D(17,5,6,9) 103.7526 calculate D2E/DX2 analytically ! ! D33 D(2,5,17,19) -56.0073 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) 64.1923 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) -173.81 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,4) -1.2805 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 171.3876 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,4) -172.0506 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,10) 0.6175 calculate D2E/DX2 analytically ! ! D40 D(5,17,19,18) 105.708 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842992 0.771106 0.654888 2 6 0 1.401811 -0.056802 -0.446645 3 1 0 -0.681280 0.730404 2.229627 4 6 0 -0.190315 0.108380 1.480558 5 6 0 0.826229 -1.423469 -0.565548 6 6 0 0.346869 -2.068250 0.572233 7 6 0 -0.184272 -1.272958 1.608351 8 1 0 1.052637 -1.983180 -1.475107 9 1 0 0.242619 -3.147316 0.599779 10 1 0 -0.693015 -1.753638 2.444502 11 6 0 1.245330 2.024580 0.912216 12 1 0 2.001611 2.540227 0.339776 13 1 0 0.837098 2.626137 1.710936 14 6 0 2.364190 0.355503 -1.282939 15 1 0 2.825297 1.332139 -1.225173 16 1 0 2.758044 -0.252081 -2.085103 17 8 0 -0.880082 -0.781410 -1.161032 18 8 0 -1.848376 1.584745 -0.528126 19 16 0 -1.629354 0.187274 -0.345168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 H 2.192000 3.481579 0.000000 4 C 1.479412 2.505247 1.090443 0.000000 5 C 2.511156 1.487686 3.837285 2.750722 0.000000 6 C 2.883559 2.489365 3.411233 2.418954 1.392865 7 C 2.478419 2.866654 2.155565 1.387250 2.402000 8 H 3.488111 2.211467 4.908672 3.828251 1.091712 9 H 3.964532 3.462659 4.306589 3.400406 2.161073 10 H 3.454905 3.953009 2.493346 2.156156 3.387849 11 C 1.341377 2.490611 2.668762 2.460877 3.774715 12 H 2.138103 2.778989 3.747653 3.466959 4.232259 13 H 2.134576 3.488870 2.483610 2.729057 4.645622 14 C 2.498388 1.339984 4.664071 3.771404 2.458600 15 H 2.789071 2.135785 4.959215 4.232314 3.467673 16 H 3.495981 2.135895 5.604563 4.640764 2.722702 17 O 2.945650 2.498488 3.717751 2.871498 1.917899 18 O 3.050409 3.642120 3.114035 2.993933 4.025452 19 S 2.730104 3.042669 2.797035 2.326012 2.944986 6 7 8 9 10 6 C 0.000000 7 C 1.410015 0.000000 8 H 2.167244 3.397362 0.000000 9 H 1.084440 2.170868 2.513264 0.000000 10 H 2.164656 1.090423 4.296897 2.494144 0.000000 11 C 4.204056 3.660892 4.668896 5.277458 4.514423 12 H 4.902068 4.574686 4.965437 5.959010 5.488912 13 H 4.855331 4.031955 5.607417 5.909385 4.696999 14 C 3.658665 4.184030 2.688222 4.507265 5.262015 15 H 4.575578 4.885990 3.767775 5.483265 5.947021 16 H 4.021650 4.831254 2.505437 4.681703 5.889126 17 O 2.483058 2.897456 2.297454 3.155698 3.738998 18 O 4.401621 3.937035 4.694970 5.294982 4.616946 19 S 3.135996 2.834920 3.630524 3.939124 3.525072 11 12 13 14 15 11 C 0.000000 12 H 1.079602 0.000000 13 H 1.080035 1.800986 0.000000 14 C 2.975966 2.745485 4.055993 0.000000 15 H 2.746671 2.141728 3.774665 1.081561 0.000000 16 H 4.056527 3.774813 5.136544 1.080623 1.803817 17 O 4.085256 4.646488 4.775802 3.439874 4.266267 18 O 3.440793 4.060616 3.648242 4.452695 4.732114 19 S 3.636003 4.380576 4.032246 4.105619 4.682845 16 17 18 19 16 H 0.000000 17 O 3.790785 0.000000 18 O 5.197808 2.633791 0.000000 19 S 4.740218 1.471527 1.426314 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 -0.775954 -0.800596 0.682172 2 6 0 -1.419761 0.003880 -0.389936 3 1 0 0.821081 -0.699280 2.180197 4 6 0 0.270258 -0.097522 1.456632 5 6 0 -0.903963 1.391635 -0.535876 6 6 0 -0.394600 2.055717 0.577505 7 6 0 0.217112 1.282692 1.585663 8 1 0 -1.196218 1.941172 -1.432777 9 1 0 -0.330907 3.138036 0.600755 10 1 0 0.747333 1.783597 2.396206 11 6 0 -1.116424 -2.068396 0.957952 12 1 0 -1.879402 -2.613516 0.422929 13 1 0 -0.646525 -2.652844 1.735186 14 6 0 -2.405383 -0.446232 -1.178294 15 1 0 -2.825005 -1.439893 -1.098729 16 1 0 -2.861333 0.144790 -1.959669 17 8 0 0.794593 0.815333 -1.214935 18 8 0 1.883521 -1.510935 -0.632213 19 16 0 1.619897 -0.122769 -0.437614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954902 1.1016517 0.9364573 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.466339720669 -1.512907164633 1.289117634547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.682959207402 0.007331320164 -0.736872904192 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 H3 Shell 3 S 6 bf 9 - 9 1.551618540588 -1.321447046495 4.119975623206 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 C4 Shell 4 SP 6 bf 10 - 13 0.510713370998 -0.184289654121 2.752636044434 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 14 - 17 -1.708242718914 2.629808775045 -1.012658682553 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 18 - 21 -0.745686683581 3.884742986103 1.091327020387 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 C7 Shell 7 SP 6 bf 22 - 25 0.410281408232 2.423935823399 2.996467865657 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 H8 Shell 8 S 6 bf 26 - 26 -2.260524171860 3.668283171604 -2.707555239983 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 -0.625324456248 5.930028047834 1.135262079467 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 H10 Shell 10 S 6 bf 28 - 28 1.412255322377 3.370509651554 4.528172795569 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 C11 Shell 11 SP 6 bf 29 - 32 -2.109735475371 -3.908702755997 1.810266293143 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 33 - 33 -3.551554701703 -4.938828959289 0.799219122660 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 34 - 34 -1.221755235750 -5.013148351727 3.279025910860 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 C14 Shell 14 SP 6 bf 35 - 38 -4.545514365124 -0.843256453207 -2.226652306633 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 H15 Shell 15 S 6 bf 39 - 39 -5.338485533978 -2.721002750060 -2.076297280297 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 -5.407136381384 0.273613126264 -3.703237872316 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 O17 Shell 17 SP 6 bf 41 - 44 1.501562615558 1.540756185862 -2.295893938932 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 O18 Shell 18 SP 6 bf 45 - 48 3.559339791172 -2.855253906197 -1.194709601332 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 S19 Shell 19 SPD 6 bf 49 - 57 3.061161732194 -0.232000149220 -0.826970162861 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 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 349.5555143710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\exo\product\ts.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540129314E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.12209 -0.26234 -0.25373 -0.26370 -0.35630 2 1PX 0.03358 -0.00492 0.00988 0.11115 -0.06796 3 1PY 0.03009 -0.07158 -0.01764 0.11335 0.12599 4 1PZ -0.01255 0.01807 0.00648 0.07667 -0.13453 5 2 C 1S 0.09644 -0.29673 -0.24427 -0.34324 0.25807 6 1PX 0.03862 -0.04826 0.00091 0.09984 -0.08180 7 1PY 0.00441 -0.03579 0.00904 0.13128 0.13770 8 1PZ 0.01846 -0.03499 -0.02841 0.05446 -0.14812 9 3 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 10 4 C 1S 0.13615 -0.25193 -0.18782 0.16744 -0.33901 11 1PX -0.00151 0.06306 0.05362 0.03938 0.04867 12 1PY 0.01139 -0.07124 -0.01115 0.16974 0.05827 13 1PZ -0.05514 0.04924 0.02275 0.03358 0.00312 14 5 C 1S 0.08535 -0.30691 -0.16301 0.07351 0.37937 15 1PX 0.02478 -0.03350 0.03789 0.08470 -0.03942 16 1PY -0.03189 0.05140 0.02828 0.11765 -0.01502 17 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00062 18 6 C 1S 0.07805 -0.28543 -0.14941 0.33856 0.18681 19 1PX 0.00906 -0.00758 0.01283 0.05065 -0.06064 20 1PY -0.04382 0.11364 0.05611 -0.06452 -0.01345 21 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 22 7 C 1S 0.09751 -0.28306 -0.16290 0.39602 -0.11295 23 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03165 24 1PY -0.03262 0.04337 0.03445 0.00731 0.12226 25 1PZ -0.03772 0.08731 0.03375 -0.06431 -0.04832 26 8 H 1S 0.02076 -0.09668 -0.05224 0.00664 0.17539 27 9 H 1S 0.01823 -0.08182 -0.04334 0.12601 0.07648 28 10 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04954 29 11 C 1S 0.04181 -0.10385 -0.14567 -0.28325 -0.36016 30 1PX 0.01341 -0.01274 -0.01489 0.00351 -0.05871 31 1PY 0.02798 -0.06515 -0.07021 -0.08496 -0.10815 32 1PZ -0.00763 0.01556 0.01749 0.04935 -0.00808 33 12 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 34 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 35 14 C 1S 0.02796 -0.12919 -0.14398 -0.36940 0.27121 36 1PX 0.01888 -0.05783 -0.04949 -0.08635 0.05892 37 1PY 0.00558 -0.02881 -0.01938 -0.01331 0.08018 38 1PZ 0.01252 -0.04591 -0.04694 -0.07872 0.02174 39 15 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07423 40 16 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 41 17 O 1S 0.37404 -0.27261 0.59733 -0.10084 0.01967 42 1PX 0.09393 0.01977 0.13302 -0.02327 -0.05900 43 1PY -0.16055 0.01284 -0.12031 0.03724 0.02315 44 1PZ 0.11542 -0.08208 0.09270 0.00980 0.00277 45 18 O 1S 0.47367 0.42961 -0.33880 0.05214 0.09466 46 1PX -0.07192 -0.01590 0.00632 0.00253 0.00487 47 1PY 0.25712 0.15231 -0.07582 0.01189 0.02036 48 1PZ 0.02070 0.02007 -0.03886 0.01027 -0.00906 49 19 S 1S 0.61124 0.09349 0.11895 -0.00070 -0.01375 50 1PX -0.10427 0.14121 -0.14537 0.02204 0.02977 51 1PY -0.13463 -0.27097 0.30290 -0.02926 -0.03420 52 1PZ -0.12865 -0.01761 -0.14969 0.05175 -0.03985 53 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 54 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 55 1D-1 -0.01505 0.02116 -0.04636 0.00978 0.00683 56 1D+2 -0.05948 -0.04308 0.01943 -0.00414 -0.00795 57 1D-2 -0.05838 -0.00226 -0.02863 0.00222 -0.00451 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S -0.14364 -0.12559 -0.21663 -0.03471 -0.20505 2 1PX 0.04415 -0.13574 0.14327 0.08775 -0.13449 3 1PY 0.15776 -0.24440 -0.14889 -0.02410 -0.07248 4 1PZ -0.02109 0.00192 0.22552 0.04795 -0.10414 5 2 C 1S 0.11452 -0.15043 -0.23553 -0.10147 0.18764 6 1PX -0.15809 -0.17226 -0.10651 -0.04910 0.04393 7 1PY -0.10556 -0.14105 0.17722 0.00787 0.17910 8 1PZ -0.11528 -0.08505 -0.21663 -0.03608 -0.06268 9 3 H 1S 0.11424 -0.11200 0.24349 0.04732 -0.06643 10 4 C 1S 0.26473 -0.26040 0.27558 0.04579 -0.13658 11 1PX 0.06618 0.04454 0.12063 0.06003 0.12145 12 1PY 0.15823 0.10308 -0.05339 -0.10341 0.22552 13 1PZ 0.07082 0.06083 0.16305 -0.06818 0.08528 14 5 C 1S -0.33546 -0.18360 0.25069 0.03584 0.13538 15 1PX -0.05835 0.05449 -0.02304 -0.03267 -0.13168 16 1PY -0.12474 0.14168 0.12686 0.11891 -0.20567 17 1PZ -0.05990 0.06648 -0.16670 0.07629 -0.11323 18 6 C 1S -0.24215 0.32343 -0.10588 0.11442 -0.23693 19 1PX 0.09568 0.09883 -0.06964 -0.05354 0.02410 20 1PY -0.02695 0.08058 0.00929 0.05520 -0.13168 21 1PZ 0.19829 0.16184 -0.17871 -0.08838 0.07239 22 7 C 1S 0.29882 0.26219 -0.04299 -0.15155 0.21144 23 1PX 0.07645 -0.01651 0.08193 -0.01039 0.11089 24 1PY -0.13493 0.25074 -0.19090 -0.00721 -0.01524 25 1PZ 0.09299 -0.02092 0.09138 -0.08067 0.13659 26 8 H 1S -0.14881 -0.07831 0.24037 0.01705 0.07499 27 9 H 1S -0.11858 0.19702 -0.04709 0.08137 -0.18727 28 10 H 1S 0.15837 0.17144 -0.00711 -0.11080 0.18937 29 11 C 1S -0.31330 0.32632 0.18664 -0.00420 0.24493 30 1PX -0.01843 -0.05539 0.03903 0.02796 -0.09309 31 1PY -0.03381 -0.06700 -0.13314 -0.01889 -0.20261 32 1PZ 0.00026 -0.01790 0.10705 0.02073 0.00348 33 12 H 1S -0.12193 0.20297 0.08705 -0.00999 0.20651 34 13 H 1S -0.13801 0.15016 0.18451 0.01919 0.16158 35 14 C 1S 0.37685 0.25399 0.17507 0.10571 -0.22437 36 1PX 0.01631 -0.06091 -0.11028 -0.06737 0.15780 37 1PY 0.00807 -0.06977 0.04452 -0.01534 0.12659 38 1PZ 0.01200 -0.02089 -0.14253 -0.05515 0.09117 39 15 H 1S 0.16067 0.17273 0.08386 0.07088 -0.19840 40 16 H 1S 0.16671 0.11900 0.18436 0.08554 -0.14790 41 17 O 1S -0.05034 0.05063 0.13590 -0.46265 -0.15591 42 1PX 0.06763 0.08123 -0.09718 0.18365 0.01980 43 1PY -0.04201 0.00061 0.08556 -0.16087 -0.08154 44 1PZ -0.00739 -0.02128 -0.03066 0.16084 0.04602 45 18 O 1S -0.05659 0.04160 0.08315 -0.46899 -0.14909 46 1PX 0.00089 0.01636 0.00747 -0.04839 -0.00600 47 1PY 0.00395 0.00394 -0.03586 0.22338 0.09511 48 1PZ 0.00642 -0.01891 0.01489 0.05226 0.00176 49 19 S 1S 0.04863 -0.00908 -0.07785 0.48627 0.16514 50 1PX -0.00663 0.04608 0.00324 -0.00173 0.02103 51 1PY 0.02471 0.02005 -0.01870 0.05945 0.01557 52 1PZ 0.02893 -0.06763 0.04458 0.06961 -0.00786 53 1D 0 0.00809 -0.00215 0.00033 0.00771 0.00094 54 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 55 1D-1 -0.00380 -0.00578 0.00429 -0.00638 0.00474 56 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 57 1D-2 0.00062 -0.00758 0.00102 0.00607 -0.00179 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.10777 -0.00371 0.20190 0.07746 -0.01244 2 1PX -0.01858 0.20462 0.02355 -0.15942 -0.02569 3 1PY -0.13195 0.01901 -0.13040 -0.00002 0.02380 4 1PZ 0.03499 0.23202 0.02450 0.13326 0.08837 5 2 C 1S 0.10192 0.05159 -0.19253 -0.06060 0.01378 6 1PX -0.10623 -0.03472 0.17830 -0.09620 -0.11202 7 1PY -0.05223 0.28942 0.06634 0.07540 -0.03541 8 1PZ -0.09402 -0.14280 0.02800 0.15028 -0.02894 9 3 H 1S 0.18973 -0.04831 -0.23821 -0.07831 -0.03623 10 4 C 1S 0.02497 -0.03179 -0.19432 -0.00655 0.01796 11 1PX 0.08854 -0.18965 -0.13263 -0.20732 -0.09515 12 1PY -0.22098 -0.18524 0.05556 0.16333 0.04549 13 1PZ 0.17322 -0.10061 -0.16689 0.14031 0.00422 14 5 C 1S 0.01777 -0.08534 0.12945 0.10501 -0.04553 15 1PX -0.14267 -0.14205 0.02161 -0.21244 0.05812 16 1PY 0.10342 -0.26805 -0.00704 0.15048 0.01229 17 1PZ -0.22022 0.05065 -0.25298 0.11535 -0.01718 18 6 C 1S 0.05133 0.05334 -0.17611 -0.04405 0.02460 19 1PX 0.00540 0.04691 0.10264 -0.22724 0.02611 20 1PY 0.37516 -0.04629 -0.13182 -0.11021 -0.09771 21 1PZ 0.05538 0.27914 0.07069 -0.06426 0.05879 22 7 C 1S 0.02568 -0.00259 0.16631 0.06192 0.01402 23 1PX 0.13849 -0.17872 0.07020 -0.10984 -0.13509 24 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0.01736 -0.09800 0.35948 44 1PZ -0.11536 -0.05195 0.02291 -0.17449 -0.32368 45 18 O 1S -0.06900 0.03800 -0.11002 0.05878 -0.29033 46 1PX 0.01214 -0.00798 -0.06265 0.18287 0.17746 47 1PY 0.06420 -0.05220 0.11263 -0.00585 0.49728 48 1PZ -0.01494 -0.06055 0.03364 -0.25415 0.10877 49 19 S 1S 0.03186 -0.05665 0.05920 -0.02816 0.06487 50 1PX 0.06202 -0.02477 -0.03816 0.21762 0.34969 51 1PY -0.01931 0.00609 -0.07830 0.12509 -0.19349 52 1PZ -0.06152 -0.10180 0.04235 -0.35103 0.04436 53 1D 0 0.01043 0.01003 -0.01308 0.02747 -0.01870 54 1D+1 0.00405 0.01059 -0.00632 0.01265 -0.03869 55 1D-1 -0.00604 -0.00948 0.02104 -0.01386 0.03303 56 1D+2 -0.00445 0.00744 0.00372 -0.00858 -0.04228 57 1D-2 0.00694 0.00214 0.00773 -0.01598 -0.00759 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00135 -0.01616 0.07045 0.02137 -0.04279 2 1PX -0.06601 -0.09342 0.05948 -0.11377 0.08129 3 1PY -0.30194 -0.04414 0.28472 -0.09300 -0.06075 4 1PZ 0.07368 -0.05233 -0.04332 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1PZ 0.30930 0.03263 0.14433 -0.08263 -0.03472 45 18 O 1S 0.15556 -0.02207 0.11523 -0.02897 0.04480 46 1PX 0.18859 0.15484 0.36819 -0.03621 0.13901 47 1PY -0.18128 0.07418 -0.10709 0.03687 -0.07090 48 1PZ 0.18301 0.09333 0.19441 0.02583 -0.06805 49 19 S 1S 0.08323 0.01493 0.10246 -0.01647 0.02614 50 1PX 0.09759 0.14707 0.24787 -0.01304 0.07338 51 1PY 0.22112 0.01622 0.22166 -0.05162 0.07817 52 1PZ 0.22381 0.05491 0.19168 0.01758 -0.04101 53 1D 0 -0.02785 -0.01572 -0.01901 0.00639 0.01883 54 1D+1 -0.00694 -0.00166 -0.01653 0.00018 -0.00071 55 1D-1 -0.03849 -0.01423 -0.04613 0.00329 -0.00694 56 1D+2 -0.01764 -0.01376 -0.01097 -0.00042 0.02012 57 1D-2 -0.04270 -0.02790 -0.04998 0.00846 -0.00591 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 1 1 C 1S -0.01098 0.05922 -0.01309 0.00027 -0.02217 2 1PX -0.04338 0.19065 -0.05796 0.34511 0.21433 3 1PY 0.04396 0.19172 0.08702 -0.12206 -0.15439 4 1PZ 0.15223 -0.04066 0.38587 -0.00610 0.05709 5 2 C 1S -0.03451 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10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.830045 Mulliken charges: 1 1 C 0.069570 2 C -0.021841 3 H 0.167767 4 C -0.345797 5 C 0.122746 6 C -0.339783 7 C -0.005664 8 H 0.143175 9 H 0.166725 10 H 0.136608 11 C -0.358005 12 H 0.158951 13 H 0.161016 14 C -0.319877 15 H 0.161126 16 H 0.156597 17 O -0.610842 18 O -0.612427 19 S 1.169955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069570 2 C -0.021841 4 C -0.178030 5 C 0.265921 6 C -0.173058 7 C 0.130944 11 C -0.038038 14 C -0.002153 17 O -0.610842 18 O -0.612427 19 S 1.169955 APT charges: 1 1 C 0.124516 2 C -0.021280 3 H 0.180120 4 C -0.604793 5 C 0.317502 6 C -0.749240 7 C 0.316017 8 H 0.142619 9 H 0.217132 10 H 0.156111 11 C -0.441867 12 H 0.158400 13 H 0.213619 14 C -0.384218 15 H 0.162701 16 H 0.211955 17 O -0.518521 18 O -0.678069 19 S 1.197300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124516 2 C -0.021280 4 C -0.424672 5 C 0.460122 6 C -0.532108 7 C 0.472129 11 C -0.069849 14 C -0.009562 17 O -0.518521 18 O -0.678069 19 S 1.197300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= 1.0778 Z= 1.4845 Tot= 1.9351 N-N= 3.495555143710D+02 E-N=-6.274448714716D+02 KE=-3.453928739091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927408 2 O -1.107195 -1.027400 3 O -1.071307 -0.931011 4 O -1.014353 -1.021956 5 O -0.990059 -1.003304 6 O -0.899026 -0.909160 7 O -0.848100 -0.862474 8 O -0.772123 -0.773512 9 O -0.748548 -0.638206 10 O -0.716586 -0.719271 11 O -0.633578 -0.629359 12 O -0.607322 -0.580558 13 O -0.601201 -0.604287 14 O -0.586706 -0.497754 15 O -0.546540 -0.405667 16 O -0.539330 -0.464983 17 O -0.525067 -0.511774 18 O -0.518666 -0.434551 19 O -0.510342 -0.528878 20 O -0.490993 -0.485150 21 O -0.471882 -0.380361 22 O -0.454004 -0.435146 23 O -0.443485 -0.394761 24 O -0.433309 -0.382305 25 O -0.426182 -0.355262 26 O -0.402674 -0.386097 27 O -0.369118 -0.361202 28 O -0.350107 -0.281336 29 O -0.307685 -0.336508 30 V -0.030771 -0.281994 31 V -0.015045 -0.177750 32 V 0.022355 -0.140901 33 V 0.028397 -0.244926 34 V 0.044690 -0.247387 35 V 0.084178 -0.212016 36 V 0.101585 -0.068016 37 V 0.133936 -0.221184 38 V 0.138734 -0.224529 39 V 0.152072 -0.239699 40 V 0.166332 -0.180798 41 V 0.173050 -0.214221 42 V 0.188408 -0.249075 43 V 0.195936 -0.212921 44 V 0.208028 -0.210112 45 V 0.209866 -0.233969 46 V 0.211690 -0.217180 47 V 0.214689 -0.225433 48 V 0.219737 -0.241863 49 V 0.222778 -0.243517 50 V 0.227003 -0.244672 51 V 0.228415 -0.232243 52 V 0.238943 -0.253143 53 V 0.275044 -0.067954 54 V 0.285029 -0.126672 55 V 0.290429 -0.107163 56 V 0.297710 -0.108782 57 V 0.326593 -0.045361 Total kinetic energy from orbitals=-3.453928739091D+01 Exact polarizability: 93.854 -11.209 130.082 19.080 -6.224 92.204 Approx polarizability: 69.754 -17.918 123.296 17.783 -5.508 75.217 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 --- -482.8103 -1.4856 -1.2038 -0.0537 0.0459 0.4411 Low frequencies --- 1.9609 53.3859 97.6052 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9086807 14.0325559 46.6122473 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 -- -482.8103 53.3859 97.6051 Red. masses -- 9.3133 4.0846 6.4755 Frc consts -- 1.2791 0.0069 0.0363 IR Inten -- 36.8326 0.2384 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 2 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 3 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 4 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 5 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 6 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 7 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 8 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 9 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 10 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 11 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 12 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 13 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 14 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 15 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 16 1 0.03 0.00 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 17 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 18 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 19 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 4 5 6 A A A Frequencies -- 146.6817 181.2546 222.1844 Red. masses -- 6.8150 10.3142 5.5511 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2152 0.3191 14.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 2 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 3 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 4 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 5 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 6 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 7 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 8 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 9 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 10 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 11 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 12 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 13 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 14 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 15 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 16 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 17 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 18 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 19 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 7 8 9 A A A Frequencies -- 252.8248 296.5658 327.8739 Red. masses -- 4.6261 11.4272 3.0695 Frc consts -- 0.1742 0.5922 0.1944 IR Inten -- 13.9021 40.6003 16.2466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.03 -0.02 -0.02 0.01 0.02 0.06 0.02 2 6 -0.13 0.01 0.05 0.03 -0.01 -0.02 0.01 0.05 0.02 3 1 -0.10 -0.04 0.03 -0.02 -0.02 0.00 0.00 0.03 0.04 4 6 -0.02 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.03 0.04 5 6 -0.13 0.00 0.03 0.01 0.00 -0.05 0.03 0.03 -0.01 6 6 0.18 0.01 -0.12 0.07 0.00 -0.07 -0.02 0.03 0.03 7 6 0.24 0.00 -0.16 0.13 -0.01 -0.11 -0.02 0.04 0.03 8 1 -0.21 -0.01 0.05 -0.11 0.00 -0.01 0.04 0.03 -0.02 9 1 0.38 0.01 -0.24 0.13 0.00 -0.10 -0.06 0.03 0.04 10 1 0.47 -0.01 -0.30 0.29 -0.01 -0.22 -0.05 0.05 0.04 11 6 0.00 -0.04 -0.10 -0.04 -0.03 -0.06 -0.16 0.06 -0.19 12 1 -0.01 -0.02 -0.12 -0.01 -0.01 -0.12 -0.20 0.27 -0.37 13 1 0.07 -0.11 -0.20 -0.10 -0.06 -0.04 -0.32 -0.15 -0.26 14 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 0.04 -0.19 0.12 15 1 0.11 -0.16 -0.08 0.05 -0.16 0.27 0.21 -0.25 0.31 16 1 0.02 -0.18 -0.11 -0.11 -0.27 0.07 -0.10 -0.40 0.06 17 8 -0.04 -0.03 0.08 0.21 0.50 0.21 -0.08 -0.03 0.07 18 8 -0.02 0.07 -0.10 0.20 -0.04 0.21 -0.02 -0.03 0.01 19 16 -0.01 0.05 0.17 -0.27 -0.12 -0.13 0.09 0.00 -0.06 10 11 12 A A A Frequencies -- 335.0041 401.4627 427.4551 Red. masses -- 7.2839 2.5835 3.0202 Frc consts -- 0.4816 0.2453 0.3251 IR Inten -- 72.1088 0.0322 2.6801 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 2 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 3 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 4 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 5 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 6 6 0.01 -0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 7 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 8 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 9 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 10 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 11 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 12 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 13 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 14 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 15 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 16 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 17 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 18 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 19 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3179 490.9771 550.0929 Red. masses -- 2.7440 3.6163 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1855 3.2485 3.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 2 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 3 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.05 -0.02 0.13 -0.17 4 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 5 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 6 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 7 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 8 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 9 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 10 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 11 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 12 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.29 13 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 14 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 15 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 16 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 17 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 19 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 596.8204 603.7317 720.9589 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4567 5.3300 5.5922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.04 -0.05 -0.06 0.22 -0.08 -0.20 2 6 0.00 -0.01 -0.01 0.05 -0.06 -0.07 -0.24 0.09 0.20 3 1 -0.15 0.03 0.12 -0.08 0.05 0.02 -0.27 0.03 0.31 4 6 -0.06 0.02 0.04 -0.03 0.05 -0.03 -0.02 -0.03 0.07 5 6 0.05 -0.02 0.00 -0.02 0.00 0.07 0.07 -0.03 0.02 6 6 -0.02 0.02 0.02 0.04 0.05 0.02 -0.04 0.05 0.02 7 6 0.04 0.02 -0.01 0.01 0.05 0.03 0.02 -0.02 -0.07 8 1 0.08 -0.02 -0.01 -0.13 0.04 0.13 0.32 -0.15 -0.14 9 1 -0.13 0.02 0.04 0.03 0.05 -0.02 -0.10 0.05 0.05 10 1 0.11 0.02 -0.05 -0.01 0.00 0.07 0.06 -0.02 -0.09 11 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.01 12 1 -0.43 0.19 0.42 -0.21 0.07 0.19 0.03 0.02 -0.03 13 1 0.39 -0.18 -0.36 0.12 -0.09 -0.13 -0.30 0.17 0.30 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.03 -0.03 15 1 0.20 -0.12 -0.20 -0.48 0.21 0.43 -0.06 0.00 0.00 16 1 -0.24 0.09 0.20 0.37 -0.21 -0.38 0.30 -0.16 -0.31 17 8 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 779.3123 823.6078 840.7461 Red. masses -- 1.4030 5.1096 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2601 0.7726 1.6238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 2 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 3 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 4 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 5 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 6 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 7 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 8 1 0.49 -0.12 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 9 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 10 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 12 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 13 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 14 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 15 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 16 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 17 8 0.02 -0.07 0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 18 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 856.1221 916.8149 947.1542 Red. masses -- 2.6353 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6260 2.7881 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 2 6 0.01 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 3 1 -0.03 -0.06 -0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 4 6 -0.03 0.00 -0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 5 6 0.02 -0.06 0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 6 6 0.09 0.02 -0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 7 6 0.05 -0.02 -0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 8 1 0.06 -0.17 -0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 9 1 -0.68 0.04 0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 10 1 -0.38 -0.10 0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 11 6 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 12 1 0.05 -0.04 0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 13 1 0.06 0.15 0.02 0.01 0.07 0.02 0.08 0.14 0.03 14 6 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 15 1 -0.02 0.01 -0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 16 1 0.09 0.11 0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 17 8 0.10 -0.14 0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 18 8 -0.04 0.14 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 19 16 -0.05 0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 949.8968 980.5285 989.3749 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4806 2.6685 47.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 3 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 4 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 5 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 6 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 7 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 8 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.62 -0.27 -0.35 9 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 10 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 11 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 12 1 -0.05 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 13 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 14 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 15 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 16 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 17 8 0.01 -0.02 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 18 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 19 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 1028.5607 1039.6138 1138.6181 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0399 102.9360 7.8803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 2 6 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 3 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 8 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 9 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 10 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 11 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 12 1 0.45 -0.20 -0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 13 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 14 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 15 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1146.1848 1168.0599 1182.6674 Red. masses -- 1.4810 9.6156 1.0941 Frc consts -- 1.1463 7.7296 0.9017 IR Inten -- 31.9878 180.9302 7.8183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 2 6 0.00 0.09 -0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 3 1 -0.07 -0.23 -0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 4 6 0.05 -0.04 0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 5 6 0.02 -0.04 0.08 0.09 0.00 -0.03 0.02 0.00 0.03 6 6 0.00 -0.02 -0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 7 6 -0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 8 1 0.20 0.34 0.24 -0.24 -0.10 0.03 -0.07 -0.20 -0.07 9 1 -0.28 0.01 -0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 10 1 -0.14 0.44 -0.20 -0.02 -0.03 0.00 -0.21 0.62 -0.26 11 6 0.03 -0.03 0.04 0.00 0.01 -0.03 0.01 0.00 0.01 12 1 -0.01 0.08 -0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 13 1 -0.11 -0.18 -0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 14 6 0.02 -0.04 0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 15 1 -0.07 0.02 -0.07 0.01 -0.01 0.00 0.03 0.00 0.03 16 1 0.15 0.16 0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 17 8 0.00 -0.01 0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 18 8 0.01 -0.04 -0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 19 16 -0.01 0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9526 1305.8661 1328.8560 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6709 15.7650 19.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.08 0.03 -0.02 0.04 -0.06 -0.03 -0.05 2 6 0.01 0.11 -0.06 0.02 -0.04 0.04 -0.02 -0.08 0.02 3 1 0.30 0.56 0.27 0.05 0.17 0.06 0.09 0.11 0.08 4 6 0.03 -0.01 0.02 -0.05 -0.05 -0.05 0.02 -0.03 0.02 5 6 0.01 -0.02 0.04 0.02 0.09 0.00 -0.01 0.01 -0.04 6 6 0.00 -0.02 0.01 0.02 -0.01 0.05 -0.01 0.04 -0.01 7 6 0.01 -0.02 0.01 0.02 -0.04 0.02 0.02 0.01 0.03 8 1 -0.25 -0.55 -0.21 -0.07 -0.14 -0.10 0.06 0.16 0.04 9 1 -0.02 -0.02 -0.02 -0.19 0.01 -0.40 0.02 0.03 0.02 10 1 0.02 -0.04 0.02 -0.13 0.39 -0.15 0.02 0.01 0.03 11 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 0.02 12 1 -0.01 0.08 -0.06 -0.06 0.26 -0.19 -0.10 0.41 -0.31 13 1 -0.08 -0.13 -0.02 0.24 0.31 0.09 0.25 0.32 0.11 14 6 0.01 -0.03 0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 15 1 -0.07 0.02 -0.08 -0.19 0.07 -0.23 0.32 -0.12 0.40 16 1 0.11 0.11 0.05 -0.24 -0.30 -0.09 0.25 0.34 0.09 17 8 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5230 1371.1365 1433.9756 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7680 26.3439 10.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 2 6 0.03 0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 3 1 -0.05 -0.13 -0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 4 6 0.05 0.03 0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 5 6 -0.02 -0.08 0.01 0.01 -0.03 0.06 0.12 0.23 0.12 6 6 -0.02 0.00 -0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 7 6 -0.01 0.04 -0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 8 1 0.08 0.13 0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 9 1 0.13 -0.02 0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 10 1 0.09 -0.26 0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 11 6 -0.01 -0.05 0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 12 1 -0.10 0.34 -0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 13 1 0.24 0.27 0.11 0.31 0.36 0.13 0.01 0.01 0.01 14 6 0.04 0.01 0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 15 1 -0.29 0.12 -0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 16 1 -0.23 -0.33 -0.07 0.26 0.36 0.07 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1491.2192 1600.3785 1761.1648 Red. masses -- 9.7050 8.6316 9.9171 Frc consts -- 12.7153 13.0252 18.1232 IR Inten -- 233.3535 50.8439 3.2530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.07 -0.02 0.01 -0.03 0.15 0.63 -0.15 2 6 0.03 0.01 0.01 -0.01 0.03 -0.02 0.17 0.01 0.17 3 1 0.07 -0.28 -0.12 -0.13 0.02 -0.12 0.06 0.12 0.03 4 6 0.00 -0.22 0.10 0.05 0.43 0.05 -0.04 -0.05 -0.03 5 6 -0.21 -0.11 -0.22 -0.16 -0.22 -0.26 0.01 -0.02 0.01 6 6 0.26 -0.06 0.51 0.13 0.21 0.28 -0.01 0.00 -0.02 7 6 -0.18 0.41 -0.25 0.02 -0.46 -0.01 0.00 -0.02 0.01 8 1 -0.09 -0.15 -0.24 0.01 0.16 -0.07 0.04 0.02 0.04 9 1 0.07 0.00 -0.07 -0.13 0.15 -0.28 0.01 -0.01 0.00 10 1 0.06 0.01 -0.09 -0.18 0.20 -0.21 0.00 0.00 -0.03 11 6 0.01 -0.01 0.02 -0.02 -0.06 0.01 -0.13 -0.49 0.11 12 1 -0.01 0.07 -0.01 -0.05 0.00 -0.04 -0.19 -0.14 -0.14 13 1 -0.01 -0.05 -0.01 0.03 0.00 0.03 0.11 -0.15 0.19 14 6 0.02 0.02 0.02 0.04 0.02 0.03 -0.12 -0.05 -0.10 15 1 -0.02 0.03 -0.03 0.01 0.04 -0.03 -0.03 -0.08 0.01 16 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.06 0.02 -0.07 17 8 0.09 -0.07 0.02 0.01 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 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6318 2723.0421 2728.1406 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0446 4.7818 4.8015 IR Inten -- 3.6747 37.0407 40.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.03 0.01 -0.01 0.01 -0.06 0.07 -0.08 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 9 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 11 6 0.05 0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 12 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 0.50 0.40 0.33 13 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 0.26 -0.40 0.47 14 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 15 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 0.03 0.07 0.00 16 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 -0.03 0.04 -0.05 17 8 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1296 2743.3512 2753.0333 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1866 23.7542 127.2272 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 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 4 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 5 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 8 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 9 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 10 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 13 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 16 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 16 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 -- 2771.0392 2779.5118 2788.2655 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3780 220.5274 122.7466 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 0.04 -0.05 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 0.01 -0.02 0.03 9 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 10 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.01 12 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 0.43 0.30 0.30 13 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 -0.28 0.35 -0.47 14 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 15 1 0.04 0.11 -0.01 0.23 0.54 -0.04 0.12 0.28 -0.02 16 1 0.05 -0.07 0.09 0.28 -0.35 0.47 0.14 -0.18 0.24 17 8 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 16 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.095231638.213971927.20065 X 0.99026 0.11583 0.07725 Y -0.11431 0.99316 -0.02379 Z -0.07947 0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.78 319.67 (Kelvin) 363.76 426.69 471.74 482.00 577.61 615.01 655.10 706.41 791.46 858.69 868.63 1037.30 1121.26 1184.99 1209.64 1231.77 1319.09 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.58 2533.92 2543.22 3917.85 3925.18 3936.68 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115955D-43 -43.935711 -101.165713 Total V=0 0.276612D+17 16.441871 37.858806 Vib (Bot) 0.180422D-57 -57.743711 -132.959807 Vib (Bot) 1 0.387093D+01 0.587815 1.353494 Vib (Bot) 2 0.210359D+01 0.322962 0.743648 Vib (Bot) 3 0.138368D+01 0.141037 0.324750 Vib (Bot) 4 0.110763D+01 0.044396 0.102225 Vib (Bot) 5 0.889450D+00 -0.050879 -0.117152 Vib (Bot) 6 0.770926D+00 -0.112987 -0.260162 Vib (Bot) 7 0.642497D+00 -0.192129 -0.442393 Vib (Bot) 8 0.570616D+00 -0.243656 -0.561039 Vib (Bot) 9 0.556018D+00 -0.254911 -0.586955 Vib (Bot) 10 0.443492D+00 -0.353114 -0.813076 Vib (Bot) 11 0.408427D+00 -0.388886 -0.895442 Vib (Bot) 12 0.375002D+00 -0.425967 -0.980824 Vib (Bot) 13 0.337418D+00 -0.471832 -1.086433 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254360 Vib (Bot) 15 0.251010D+00 -0.600309 -1.382263 Vib (Bot) 16 0.246378D+00 -0.608398 -1.400887 Vib (V=0) 0.430399D+03 2.633871 6.064712 Vib (V=0) 1 0.440308D+01 0.643757 1.482305 Vib (V=0) 2 0.266220D+01 0.425241 0.979153 Vib (V=0) 3 0.197125D+01 0.294742 0.678669 Vib (V=0) 4 0.171526D+01 0.234329 0.539563 Vib (V=0) 5 0.152035D+01 0.181945 0.418943 Vib (V=0) 6 0.141887D+01 0.151944 0.349863 Vib (V=0) 7 0.131413D+01 0.118637 0.273173 Vib (V=0) 8 0.125868D+01 0.099917 0.230067 Vib (V=0) 9 0.124777D+01 0.096134 0.221356 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059037 0.135937 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042654 0.098216 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875486 13.528806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001013 0.000000119 0.000000054 2 6 0.000002554 0.000000418 -0.000001735 3 1 0.000000500 0.000000220 0.000001254 4 6 0.000000648 0.000002083 0.000002063 5 6 0.000000099 0.000001465 -0.000000477 6 6 -0.000002282 -0.000000744 0.000002780 7 6 0.000000774 -0.000003101 -0.000000873 8 1 0.000000271 -0.000000543 -0.000000627 9 1 -0.000000035 0.000000055 0.000000052 10 1 0.000000516 -0.000000100 0.000000194 11 6 -0.000000141 -0.000000079 -0.000000159 12 1 0.000000013 -0.000000049 0.000000047 13 1 -0.000000019 -0.000000016 -0.000000056 14 6 -0.000000110 0.000000466 0.000000444 15 1 0.000000006 -0.000000026 0.000000022 16 1 0.000000014 -0.000000015 0.000000042 17 8 0.000000548 -0.000002299 -0.000001527 18 8 -0.000000087 0.000000161 0.000000188 19 16 -0.000002257 0.000001985 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007391 RMS 0.000001451 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05447 0.07220 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22375 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81671 Eigenvectors required to have negative eigenvalues: R10 R18 D6 D23 R11 1 -0.76463 0.23249 0.18914 -0.18349 -0.16936 D24 R8 R7 D27 D8 1 -0.16462 0.16224 0.15557 0.15018 0.14114 Angle between quadratic step and forces= 81.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R3 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R6 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R7 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R8 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62430 0.00000 0.00000 -0.00006 -0.00006 3.62425 R11 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66454 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A2 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A3 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A5 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A6 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A7 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A8 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A9 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A10 2.08647 0.00000 0.00000 -0.00001 -0.00001 2.08647 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63233 0.00000 0.00000 0.00003 0.00003 1.63235 A13 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A14 1.67339 0.00000 0.00000 0.00001 0.00001 1.67340 A15 1.66841 0.00000 0.00000 0.00000 0.00000 1.66841 A16 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A19 2.08929 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00001 0.00000 0.00001 0.00001 2.09583 A29 2.28107 0.00000 0.00000 0.00001 0.00001 2.28108 D1 0.01284 0.00000 0.00000 0.00010 0.00010 0.01294 D2 -3.11613 0.00000 0.00000 0.00011 0.00011 -3.11602 D3 3.13838 0.00000 0.00000 0.00010 0.00010 3.13848 D4 0.00941 0.00000 0.00000 0.00011 0.00011 0.00952 D5 -3.04029 0.00000 0.00000 -0.00007 -0.00007 -3.04035 D6 0.47633 0.00000 0.00000 -0.00008 -0.00008 0.47625 D7 0.11702 0.00000 0.00000 -0.00007 -0.00007 0.11695 D8 -2.64954 0.00000 0.00000 -0.00009 -0.00009 -2.64963 D9 0.00750 0.00000 0.00000 0.00000 0.00000 0.00750 D10 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D11 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D12 -0.01986 0.00000 0.00000 0.00000 0.00000 -0.01985 D13 -0.51189 0.00000 0.00000 -0.00006 -0.00006 -0.51195 D14 2.92513 0.00000 0.00000 -0.00003 -0.00003 2.92510 D15 1.21238 0.00000 0.00000 -0.00004 -0.00004 1.21234 D16 2.61755 0.00000 0.00000 -0.00007 -0.00007 2.61748 D17 -0.22861 0.00000 0.00000 -0.00004 -0.00004 -0.22865 D18 -1.94137 0.00000 0.00000 -0.00005 -0.00005 -1.94142 D19 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D20 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D21 -3.12219 0.00000 0.00000 0.00001 0.00001 -3.12218 D22 0.02152 0.00000 0.00000 0.00001 0.00001 0.02153 D23 -0.49158 0.00000 0.00000 0.00002 0.00002 -0.49156 D24 2.77944 0.00000 0.00000 0.00001 0.00001 2.77944 D25 3.04094 0.00000 0.00000 0.00000 0.00000 3.04095 D26 0.02878 0.00000 0.00000 -0.00001 -0.00001 0.02877 D27 0.53181 0.00000 0.00000 0.00000 0.00000 0.53181 D28 -2.77179 0.00000 0.00000 0.00001 0.00001 -2.77177 D29 -2.91654 0.00000 0.00000 -0.00003 -0.00003 -2.91657 D30 0.06305 0.00000 0.00000 -0.00002 -0.00002 0.06303 D31 -1.16876 0.00000 0.00000 -0.00003 -0.00003 -1.16880 D32 1.81082 0.00000 0.00000 -0.00002 -0.00002 1.81080 D33 -0.97751 0.00000 0.00000 0.00001 0.00001 -0.97750 D34 1.12037 0.00000 0.00000 0.00001 0.00001 1.12037 D35 -3.03356 0.00000 0.00000 0.00000 0.00000 -3.03355 D36 -0.02235 0.00000 0.00000 0.00002 0.00002 -0.02233 D37 2.99128 0.00000 0.00000 0.00003 0.00003 2.99131 D38 -3.00285 0.00000 0.00000 0.00001 0.00001 -3.00284 D39 0.01078 0.00000 0.00000 0.00002 0.00002 0.01080 D40 1.84495 0.00000 0.00000 -0.00001 -0.00001 1.84495 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.283460D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,14) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3873 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(5,17) 1.9179 -DE/DX = 0.0 ! ! R11 R(6,7) 1.41 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0844 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R15 R(11,13) 1.08 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,19) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.2464 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.345 -DE/DX = 0.0 ! ! A3 A(4,1,11) 121.4021 -DE/DX = 0.0 ! ! A4 A(1,2,5) 115.169 -DE/DX = 0.0 ! ! A5 A(1,2,14) 124.1197 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.7073 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.2525 -DE/DX = 0.0 ! ! A8 A(1,4,7) 119.6319 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4431 -DE/DX = 0.0 ! ! A10 A(2,5,6) 119.5461 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2154 -DE/DX = 0.0 ! ! A12 A(2,5,17) 93.5254 -DE/DX = 0.0 ! ! A13 A(6,5,8) 120.9713 -DE/DX = 0.0 ! ! A14 A(6,5,17) 95.8781 -DE/DX = 0.0 ! ! A15 A(8,5,17) 95.5929 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.9561 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.9612 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.4215 -DE/DX = 0.0 ! ! A19 A(4,7,6) 119.7077 -DE/DX = 0.0 ! ! A20 A(4,7,10) 120.5006 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.3793 -DE/DX = 0.0 ! ! A22 A(1,11,12) 123.6917 -DE/DX = 0.0 ! ! A23 A(1,11,13) 123.2968 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0091 -DE/DX = 0.0 ! ! A25 A(2,14,15) 123.4153 -DE/DX = 0.0 ! ! A26 A(2,14,16) 123.5075 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0771 -DE/DX = 0.0 ! ! A28 A(5,17,19) 120.0818 -DE/DX = 0.0 ! ! A29 A(17,19,18) 130.6958 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.7358 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.541 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) 179.8157 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.539 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -174.1955 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 27.2919 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 6.7049 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -151.8076 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 0.4296 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 179.8373 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.4547 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) -1.1377 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -29.3289 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 167.5978 -DE/DX = 0.0 ! ! D15 D(1,2,5,17) 69.4641 -DE/DX = 0.0 ! ! D16 D(14,2,5,6) 149.9747 -DE/DX = 0.0 ! ! D17 D(14,2,5,8) -13.0985 -DE/DX = 0.0 ! ! D18 D(14,2,5,17) -111.2322 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) 0.3505 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -179.5283 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) -178.8882 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) 1.233 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -28.1654 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 159.25 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 174.2333 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 1.6487 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) 30.4705 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) -158.8117 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) -167.1055 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) 3.6124 -DE/DX = 0.0 ! ! D31 D(17,5,6,7) -66.9652 -DE/DX = 0.0 ! ! D32 D(17,5,6,9) 103.7526 -DE/DX = 0.0 ! ! D33 D(2,5,17,19) -56.0073 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) 64.1923 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) -173.81 -DE/DX = 0.0 ! ! D36 D(5,6,7,4) -1.2805 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 171.3876 -DE/DX = 0.0 ! ! D38 D(9,6,7,4) -172.0506 -DE/DX = 0.0 ! ! D39 D(9,6,7,10) 0.6175 -DE/DX = 0.0 ! ! D40 D(5,17,19,18) 105.708 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|VL915|21-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.8429923752,0.7711055422,0.654888128|C,1.401 8112758,-0.0568023797,-0.4466445674|H,-0.6812798775,0.7304037552,2.229 6271127|C,-0.1903153705,0.1083797148,1.4805577641|C,0.826228815,-1.423 4688384,-0.565548155|C,0.3468693631,-2.06825033,0.5722327002|C,-0.1842 723728,-1.2729584139,1.608350695|H,1.0526367738,-1.9831799631,-1.47510 70425|H,0.2426187862,-3.1473161811,0.5997791284|H,-0.6930146168,-1.753 638373,2.4445024995|C,1.2453301756,2.0245803663,0.9122162262|H,2.00161 10108,2.5402268023,0.3397757613|H,0.8370983003,2.6261367122,1.71093604 88|C,2.3641902052,0.3555029316,-1.2829394258|H,2.8252970466,1.33213905 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 18:19:42 2018.