Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -exo-ts-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 0.03464 0.21574 -0.00757 C -1.19666 -0.27082 0.3676 C -2.24011 0.61329 0.78105 C -1.98778 2.01041 0.77039 C -0.71317 2.48981 0.34066 C 0.28381 1.614 -0.02092 H -3.99187 0.43115 2.04354 H 0.83406 -0.46459 -0.30318 H -1.39126 -1.34233 0.36941 C -3.5459 0.10513 1.09998 C -3.04468 2.93161 1.05531 H -0.54094 3.56623 0.31522 H 1.26334 1.97576 -0.32682 H -2.96217 3.96971 0.74843 S -4.88422 0.99052 -0.23908 O -4.24719 2.38962 -0.34063 O -6.11446 0.83937 0.52062 H -3.76694 2.74127 1.84333 H -3.70556 -0.9665 0.99195 Add virtual bond connecting atoms O16 and C11 Dist= 3.63D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3761 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4204 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4288 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4198 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.437 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.428 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4307 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3754 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.9205 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.5407 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4538 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5055 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.6131 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.881 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9023 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.5465 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.5451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.4867 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5991 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7398 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.4237 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0553 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.2094 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8201 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.6473 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.529 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.2009 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.9804 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 117.1751 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 117.3392 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.6197 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 120.2156 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.8214 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.54 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 96.4288 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 115.0451 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 93.5286 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 118.6043 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 117.8569 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4419 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.766 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3217 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1519 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6434 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6157 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1242 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.276 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.5123 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6184 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -4.3821 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4839 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0886 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.7455 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.1407 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 130.7296 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -1.2953 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -54.1421 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8331 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.0985 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.583 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -175.6932 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 4.9883 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -160.3826 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -58.2142 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 40.8303 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 13.1714 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 115.3399 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -145.6157 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.9391 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.5786 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -178.7553 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.727 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 67.885 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -170.334 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -54.6272 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 86.7256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 0.034641 0.215741 -0.007571 2 6 0 -1.196660 -0.270821 0.367604 3 6 0 -2.240106 0.613286 0.781052 4 6 0 -1.987781 2.010408 0.770385 5 6 0 -0.713167 2.489815 0.340655 6 6 0 0.283814 1.614005 -0.020921 7 1 0 -3.991867 0.431154 2.043543 8 1 0 0.834056 -0.464586 -0.303185 9 1 0 -1.391265 -1.342331 0.369406 10 6 0 -3.545901 0.105126 1.099981 11 6 0 -3.044676 2.931606 1.055313 12 1 0 -0.540945 3.566231 0.315216 13 1 0 1.263342 1.975763 -0.326819 14 1 0 -2.962173 3.969706 0.748432 15 16 0 -4.884216 0.990517 -0.239084 16 8 0 -4.247192 2.389622 -0.340628 17 8 0 -6.114461 0.839369 0.520617 18 1 0 -3.766941 2.741273 1.843334 19 1 0 -3.705563 -0.966504 0.991949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376082 0.000000 3 C 2.440173 1.428763 0.000000 4 C 2.813581 2.447879 1.419765 0.000000 5 C 2.419068 2.802785 2.459035 1.427985 0.000000 6 C 1.420355 2.428029 2.831037 2.437918 1.375410 7 H 4.523963 3.333875 2.166962 2.851550 4.229396 8 H 1.090549 2.147396 3.433344 3.903961 3.396603 9 H 2.145439 1.089040 2.171272 3.428917 3.891784 10 C 3.749558 2.489306 1.437026 2.483238 3.779907 11 C 4.241207 3.760804 2.469243 1.430670 2.478276 12 H 3.414861 3.893029 3.438610 2.172809 1.090403 13 H 2.170093 3.403083 3.918912 3.431451 2.148571 14 H 4.862580 4.609136 3.433366 2.188326 2.722937 15 S 4.984880 3.944251 2.859073 3.232420 4.470083 16 O 4.813604 4.109172 2.905500 2.546192 3.600489 17 O 6.203173 5.043878 3.889674 4.296883 5.650693 18 H 4.925057 4.225735 2.826304 2.202452 3.412742 19 H 4.047946 2.677382 2.165128 3.444107 4.617874 6 7 8 9 10 6 C 0.000000 7 H 4.893117 0.000000 8 H 2.168635 5.440498 0.000000 9 H 3.420258 3.565265 2.484928 0.000000 10 C 4.266129 1.093384 4.634379 2.696540 0.000000 11 C 3.738074 2.850619 5.331435 4.633657 2.870925 12 H 2.145787 4.972392 4.303549 4.981964 4.650254 13 H 1.088080 5.968388 2.477932 4.305974 5.353864 14 H 4.083829 3.906268 5.931290 5.552400 3.924195 15 S 5.210074 2.513873 5.900853 4.244190 2.090000 16 O 4.608016 3.095975 5.828120 4.752677 2.790356 17 O 6.467708 2.644116 7.117643 5.204927 2.733546 18 H 4.599434 2.329662 6.004519 4.948952 2.747854 19 H 4.857989 1.772362 4.747361 2.425857 1.088831 11 12 13 14 15 11 C 0.000000 12 H 2.686850 0.000000 13 H 4.624170 2.489427 0.000000 14 H 1.085649 2.492552 4.794471 0.000000 15 S 2.971060 5.079917 6.226626 3.680354 0.000000 16 O 1.920532 3.943451 5.526070 2.309543 1.540651 17 O 3.753257 6.208224 7.512757 4.448351 1.453786 18 H 1.085758 3.663707 5.531665 1.831805 2.941074 19 H 3.954244 5.569422 5.923352 4.997809 2.595110 16 17 18 19 16 O 0.000000 17 O 2.575213 0.000000 18 H 2.263623 3.298131 0.000000 19 H 3.651398 3.047314 3.804765 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 2.872835 -1.032508 -0.344110 2 6 0 1.641534 -1.519070 0.031065 3 6 0 0.598088 -0.634963 0.444513 4 6 0 0.850413 0.762159 0.433846 5 6 0 2.125027 1.241566 0.004116 6 6 0 3.122008 0.365756 -0.357460 7 1 0 -1.153673 -0.817095 1.707004 8 1 0 3.672250 -1.712835 -0.639724 9 1 0 1.446929 -2.590580 0.032867 10 6 0 -0.707707 -1.143123 0.763442 11 6 0 -0.206482 1.683357 0.718774 12 1 0 2.297249 2.317982 -0.021323 13 1 0 4.101536 0.727514 -0.663358 14 1 0 -0.123979 2.721457 0.411893 15 16 0 -2.046022 -0.257732 -0.575623 16 8 0 -1.408998 1.141373 -0.677167 17 8 0 -3.276267 -0.408880 0.184078 18 1 0 -0.928747 1.493024 1.506795 19 1 0 -0.867369 -2.214753 0.655410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2512631 0.6776891 0.5751510 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.428870973981 -1.951157055987 -0.650273659587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.102049310260 -2.870626016638 0.058704342318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.130222111406 -1.199905943268 0.840007832507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.607047219328 1.440272017925 0.819850123848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.015718591240 2.346219989291 0.007778112763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.899739665101 0.691178972363 -0.675501503461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.180126423838 -1.544085591648 3.225770067740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.939546409277 -3.236788744733 -1.208903160634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.734299185742 -4.895486470657 0.062109628810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.337372810261 -2.160189210992 1.442696298342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.390194907311 3.181083922919 1.358286011439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.341170975590 4.380351439100 -0.040294630332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.750779314610 1.374802545776 -1.253564948059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.234286860819 5.142808623745 0.778364966053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.866421664229 -0.487042737406 -1.087769825790 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.662620802766 2.156882561326 -1.279660176228 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.191247786410 -0.772671096891 0.347857007089 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.755077947427 2.821406658935 2.847429888401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.639090234515 -4.185276431183 1.238545404755 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 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 338.4489773710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162822812451E-01 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=1.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.38D-05 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=8.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.33D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.50D-08 Max=3.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=7.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.14528 -1.11113 -1.04030 -1.00922 -0.99460 Alpha occ. eigenvalues -- -0.90684 -0.86294 -0.78813 -0.76338 -0.71981 Alpha occ. eigenvalues -- -0.64169 -0.61469 -0.59250 -0.57619 -0.54893 Alpha occ. eigenvalues -- -0.53688 -0.53138 -0.52369 -0.51464 -0.49257 Alpha occ. eigenvalues -- -0.47853 -0.46516 -0.44959 -0.44343 -0.41378 Alpha occ. eigenvalues -- -0.39814 -0.37352 -0.35250 -0.30961 Alpha virt. eigenvalues -- -0.04230 -0.00959 0.01233 0.02998 0.04815 Alpha virt. eigenvalues -- 0.07839 0.08972 0.13021 0.13659 0.15931 Alpha virt. eigenvalues -- 0.16213 0.16477 0.16701 0.17769 0.18786 Alpha virt. eigenvalues -- 0.19128 0.19473 0.20209 0.20531 0.21185 Alpha virt. eigenvalues -- 0.21700 0.21793 0.23290 0.24592 0.25444 Alpha virt. eigenvalues -- 0.26566 0.26748 0.29961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14528 -1.11113 -1.04030 -1.00922 -0.99460 1 1 C 1S 0.03900 0.32206 -0.24277 0.31276 -0.09393 2 1PX -0.01759 -0.09462 0.02300 -0.00925 0.09907 3 1PY 0.00958 0.07378 -0.04271 0.04283 0.11534 4 1PZ 0.00593 0.03464 -0.01007 0.00453 -0.02675 5 2 C 1S 0.06228 0.33319 -0.13198 0.12935 -0.36520 6 1PX -0.01712 0.01325 -0.08799 0.13372 0.07986 7 1PY 0.02538 0.12693 -0.02493 0.00896 -0.01555 8 1PZ 0.00546 0.00360 0.02510 -0.04459 -0.02818 9 3 C 1S 0.13983 0.37846 0.10103 -0.20090 -0.36273 10 1PX -0.03195 0.08730 -0.10197 0.09627 0.03370 11 1PY 0.01858 0.05572 0.05848 -0.08276 0.17662 12 1PZ -0.00327 -0.02962 0.02462 -0.04098 0.00442 13 4 C 1S 0.11649 0.39582 0.15723 -0.30408 0.20619 14 1PX -0.02642 0.05659 -0.13313 0.11520 0.08114 15 1PY -0.02525 -0.06801 0.02609 -0.03096 0.21649 16 1PZ -0.00102 -0.02910 0.02711 -0.04188 -0.02454 17 5 C 1S 0.05226 0.34835 -0.09112 0.01231 0.40223 18 1PX -0.01744 -0.03390 -0.08757 0.14000 -0.00468 19 1PY -0.01920 -0.11947 0.05655 -0.05689 -0.00145 20 1PZ 0.00408 0.00764 0.02814 -0.05009 0.00267 21 6 C 1S 0.03711 0.32076 -0.22661 0.26069 0.23699 22 1PX -0.01877 -0.11799 0.03237 -0.00866 -0.05927 23 1PY -0.00445 -0.03490 0.04395 -0.07644 0.11728 24 1PZ 0.00563 0.03689 -0.00895 -0.00144 0.02458 25 7 H 1S 0.07946 0.03796 0.05194 -0.09022 -0.11447 26 8 H 1S 0.00936 0.09206 -0.08853 0.12514 -0.03929 27 9 H 1S 0.02060 0.09700 -0.04025 0.04136 -0.16797 28 10 C 1S 0.16514 0.11584 0.12020 -0.18946 -0.32503 29 1PX -0.02262 0.09320 0.03843 -0.05183 -0.11299 30 1PY 0.04959 0.03001 0.04964 -0.03394 0.00600 31 1PZ -0.03525 -0.01188 -0.00925 -0.01046 0.02217 32 11 C 1S 0.08850 0.16870 0.25367 -0.31510 0.24058 33 1PX -0.00311 0.06941 0.00025 -0.08529 0.07221 34 1PY -0.04171 -0.05974 -0.05940 0.05216 0.01084 35 1PZ -0.00878 -0.01794 -0.02432 -0.01527 -0.02236 36 12 H 1S 0.01541 0.10574 -0.01993 -0.01274 0.18386 37 13 H 1S 0.00872 0.09068 -0.08132 0.10255 0.09793 38 14 H 1S 0.02512 0.05951 0.09316 -0.12025 0.12353 39 15 S 1S 0.60186 -0.12655 0.02393 0.09541 -0.00381 40 1PX -0.12117 0.09342 0.27917 0.11512 -0.05855 41 1PY 0.11269 -0.01238 0.19821 0.20310 0.04653 42 1PZ 0.18244 -0.03662 -0.08409 -0.08847 -0.01458 43 1D 0 -0.02664 0.00480 -0.01657 -0.02143 -0.00290 44 1D+1 -0.04950 0.02011 0.03922 0.00894 -0.01106 45 1D-1 -0.01347 0.00374 0.00175 -0.00370 0.00320 46 1D+2 0.02365 -0.00955 -0.05156 -0.04144 0.00143 47 1D-2 0.03691 -0.00785 0.02056 0.02790 0.00828 48 16 O 1S 0.32497 -0.01834 0.53361 0.47635 0.07852 49 1PX -0.08275 0.04348 0.00069 -0.09520 0.00936 50 1PY -0.17107 0.02318 -0.12828 -0.14094 0.01092 51 1PZ 0.05550 0.01053 0.05057 -0.02866 0.02079 52 17 O 1S 0.49427 -0.18050 -0.43418 -0.20744 0.07072 53 1PX 0.24610 -0.07094 -0.10677 -0.04209 0.00889 54 1PY 0.04886 -0.01272 0.01032 0.02488 0.01245 55 1PZ -0.12970 0.04619 0.07992 0.01801 -0.01723 56 18 H 1S 0.05244 0.05758 0.11751 -0.12657 0.07446 57 19 H 1S 0.05879 0.03812 0.02842 -0.06834 -0.14879 6 7 8 9 10 O O O O O Eigenvalues -- -0.90684 -0.86294 -0.78813 -0.76338 -0.71981 1 1 C 1S 0.32860 0.23038 0.11377 0.17788 -0.18992 2 1PX -0.06430 0.18292 0.16026 -0.00453 -0.07619 3 1PY -0.14680 0.11296 0.17395 -0.14212 0.12026 4 1PZ 0.01367 -0.05542 -0.04236 -0.00786 0.02868 5 2 C 1S 0.24995 -0.20492 -0.31836 -0.03622 0.12308 6 1PX 0.19035 0.09518 0.02985 0.21017 -0.18240 7 1PY -0.02777 -0.04982 0.18895 -0.04390 0.04516 8 1PZ -0.06298 -0.03680 0.00247 -0.07908 0.05583 9 3 C 1S -0.15283 -0.14023 0.18130 -0.19313 0.11401 10 1PX 0.12764 -0.25299 -0.01274 -0.03708 0.13181 11 1PY 0.02436 -0.06246 0.32854 0.11868 -0.07254 12 1PZ -0.03508 0.07624 0.02807 -0.00420 -0.07775 13 4 C 1S 0.04400 -0.20761 0.22604 0.17177 -0.14024 14 1PX -0.16852 -0.17654 -0.12388 0.09149 -0.10261 15 1PY 0.12560 0.09350 -0.28361 0.11363 -0.08993 16 1PZ 0.05442 0.06121 0.03708 -0.01987 0.04272 17 5 C 1S -0.30241 -0.12932 -0.29816 0.07466 -0.09232 18 1PX -0.11728 0.17934 -0.05985 -0.20567 0.19671 19 1PY 0.03385 -0.00523 -0.18703 0.04868 -0.05754 20 1PZ 0.03739 -0.06261 0.01519 0.07378 -0.06623 21 6 C 1S -0.19302 0.32801 0.10369 -0.20618 0.16633 22 1PX 0.05468 0.12524 0.08506 -0.06324 0.04974 23 1PY -0.21277 -0.10111 -0.22526 -0.09909 0.11508 24 1PZ -0.02820 -0.04713 -0.03649 0.01677 -0.01130 25 7 H 1S -0.12309 0.21286 -0.06911 0.06774 -0.18377 26 8 H 1S 0.16975 0.14906 0.06283 0.13256 -0.17304 27 9 H 1S 0.10774 -0.07083 -0.25742 -0.01316 0.04762 28 10 C 1S -0.30328 0.38038 -0.15204 0.07704 -0.25464 29 1PX -0.03512 -0.06822 0.05716 -0.18437 0.05032 30 1PY 0.00236 -0.00956 0.14738 0.01632 0.07726 31 1PZ 0.00582 0.04286 -0.01336 -0.02291 -0.13655 32 11 C 1S 0.41365 0.25047 -0.13805 -0.11563 0.18453 33 1PX -0.00643 -0.08517 0.03564 0.15994 -0.10366 34 1PY 0.02568 0.03802 -0.17557 -0.06758 0.07461 35 1PZ 0.01288 0.05182 -0.00119 0.00082 0.12521 36 12 H 1S -0.12674 -0.04160 -0.25209 0.04124 -0.05721 37 13 H 1S -0.09348 0.20004 0.05373 -0.14931 0.12887 38 14 H 1S 0.19912 0.12287 -0.16395 -0.08925 0.10341 39 15 S 1S -0.07080 0.03891 -0.00955 0.39421 0.34574 40 1PX -0.07701 0.08585 -0.01311 0.11371 0.01925 41 1PY 0.02566 -0.08689 0.02946 -0.04065 0.02436 42 1PZ -0.00566 0.07186 -0.01834 -0.00473 -0.04706 43 1D 0 0.00012 0.01090 -0.00291 0.00189 -0.00533 44 1D+1 -0.01200 0.01924 -0.00393 0.01622 0.00190 45 1D-1 0.00790 0.00033 0.00151 -0.00806 0.00761 46 1D+2 0.00864 0.00257 0.00338 -0.01492 -0.00480 47 1D-2 0.00398 -0.01449 0.00573 -0.00039 0.00459 48 16 O 1S 0.05416 -0.11229 -0.03214 -0.34796 -0.32415 49 1PX 0.04950 0.05783 -0.00860 -0.09205 -0.08903 50 1PY 0.06433 0.02346 -0.03915 -0.22997 -0.18455 51 1PZ 0.05738 0.06628 -0.01767 -0.03963 0.04001 52 17 O 1S 0.11322 -0.10559 0.02975 -0.38653 -0.31010 53 1PX -0.00456 0.01967 -0.00987 0.13815 0.13537 54 1PY 0.01070 -0.02277 0.01067 -0.00194 0.03599 55 1PZ -0.01225 0.02989 -0.00737 -0.05543 -0.10379 56 18 H 1S 0.19030 0.17155 -0.06548 -0.10706 0.17322 57 19 H 1S -0.13702 0.18359 -0.16104 0.04514 -0.16248 11 12 13 14 15 O O O O O Eigenvalues -- -0.64169 -0.61469 -0.59250 -0.57619 -0.54893 1 1 C 1S 0.01404 -0.00486 0.18101 0.02542 -0.04311 2 1PX 0.25702 -0.17617 0.16826 -0.04677 0.20907 3 1PY -0.20594 -0.25278 -0.11011 -0.07876 -0.14307 4 1PZ 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1.06024 25 7 H 1S 0.80922 26 8 H 1S 0.85751 27 9 H 1S 0.83727 28 10 C 1S 1.13851 29 1PX 1.09029 30 1PY 1.19039 31 1PZ 1.19248 32 11 C 1S 1.15244 33 1PX 0.89501 34 1PY 1.04346 35 1PZ 0.84947 36 12 H 1S 0.85718 37 13 H 1S 0.84309 38 14 H 1S 0.85278 39 15 S 1S 1.84706 40 1PX 0.76273 41 1PY 0.80529 42 1PZ 0.96404 43 1D 0 0.06669 44 1D+1 0.07577 45 1D-1 0.03638 46 1D+2 0.08160 47 1D-2 0.13867 48 16 O 1S 1.90469 49 1PX 1.64533 50 1PY 1.50435 51 1PZ 1.60418 52 17 O 1S 1.88151 53 1PX 1.44954 54 1PY 1.69343 55 1PZ 1.67813 56 18 H 1S 0.85511 57 19 H 1S 0.82253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047213 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.264528 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.193475 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.223461 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.809219 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837267 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611666 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.940378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843089 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852776 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.778243 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.658557 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.702606 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.822530 Mulliken charges: 1 1 C -0.047213 2 C -0.264528 3 C 0.211043 4 C -0.193475 5 C -0.056238 6 C -0.223461 7 H 0.190781 8 H 0.142488 9 H 0.162733 10 C -0.611666 11 C 0.059622 12 H 0.142822 13 H 0.156911 14 H 0.147224 15 S 1.221757 16 O -0.658557 17 O -0.702606 18 H 0.144893 19 H 0.177470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095276 2 C -0.101795 3 C 0.211043 4 C -0.193475 5 C 0.086585 6 C -0.066551 10 C -0.243415 11 C 0.351739 15 S 1.221757 16 O -0.658557 17 O -0.702606 APT charges: 1 1 C -0.047213 2 C -0.264528 3 C 0.211043 4 C -0.193475 5 C -0.056238 6 C -0.223461 7 H 0.190781 8 H 0.142488 9 H 0.162733 10 C -0.611666 11 C 0.059622 12 H 0.142822 13 H 0.156911 14 H 0.147224 15 S 1.221757 16 O -0.658557 17 O -0.702606 18 H 0.144893 19 H 0.177470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095276 2 C -0.101795 3 C 0.211043 4 C -0.193475 5 C 0.086585 6 C -0.066551 10 C -0.243415 11 C 0.351739 15 S 1.221757 16 O -0.658557 17 O -0.702606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4108 Y= 0.3611 Z= -0.0287 Tot= 4.4256 N-N= 3.384489773710D+02 E-N=-6.055144228619D+02 KE=-3.421799249427D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.145279 -0.912460 2 O -1.111129 -1.093994 3 O -1.040301 -0.908764 4 O -1.009221 -0.931455 5 O -0.994601 -0.998605 6 O -0.906842 -0.901916 7 O -0.862937 -0.863268 8 O -0.788126 -0.779577 9 O -0.763377 -0.683044 10 O -0.719815 -0.673455 11 O -0.641686 -0.623253 12 O -0.614689 -0.570836 13 O -0.592496 -0.599184 14 O -0.576193 -0.492767 15 O -0.548935 -0.461851 16 O -0.536878 -0.514173 17 O -0.531380 -0.464532 18 O -0.523688 -0.496951 19 O -0.514645 -0.467153 20 O -0.492568 -0.405582 21 O -0.478531 -0.445094 22 O -0.465162 -0.441779 23 O -0.449587 -0.440766 24 O -0.443432 -0.332841 25 O -0.413781 -0.261826 26 O -0.398144 -0.332509 27 O -0.373521 -0.371306 28 O -0.352501 -0.344082 29 O -0.309607 -0.295973 30 V -0.042303 -0.272660 31 V -0.009587 -0.242058 32 V 0.012327 -0.262487 33 V 0.029980 -0.165266 34 V 0.048155 -0.119610 35 V 0.078385 -0.136042 36 V 0.089723 -0.173443 37 V 0.130213 -0.200830 38 V 0.136586 -0.206722 39 V 0.159310 -0.227194 40 V 0.162128 -0.238475 41 V 0.164766 -0.186595 42 V 0.167011 -0.201419 43 V 0.177694 -0.205110 44 V 0.187863 -0.245099 45 V 0.191275 -0.239095 46 V 0.194727 -0.240465 47 V 0.202091 -0.244691 48 V 0.205305 -0.250713 49 V 0.211849 -0.223055 50 V 0.216995 -0.208188 51 V 0.217934 -0.230716 52 V 0.232896 -0.260006 53 V 0.245918 -0.082526 54 V 0.254439 -0.114319 55 V 0.265664 -0.109511 56 V 0.267477 -0.103039 57 V 0.299612 -0.029456 Total kinetic energy from orbitals=-3.421799249427D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 137.400 11.598 105.907 -5.878 -0.260 41.074 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 0.000008086 -0.000019538 -0.000005607 2 6 0.000028476 -0.000055563 -0.000006080 3 6 -0.000018740 0.000149377 -0.000044237 4 6 -0.000022083 -0.000015624 0.000039441 5 6 0.000006877 0.000084690 0.000019330 6 6 -0.000014318 0.000013267 -0.000000808 7 1 0.000018271 0.000011162 -0.000009151 8 1 -0.000010622 0.000015565 0.000011328 9 1 -0.000011254 -0.000018009 -0.000006898 10 6 -0.016231209 0.010611398 -0.016067525 11 6 -0.033985407 -0.015476362 -0.039577503 12 1 -0.000011046 -0.000003584 -0.000016072 13 1 -0.000016912 -0.000009934 0.000010885 14 1 -0.000017881 0.000025469 -0.000054654 15 16 0.016154874 -0.010669528 0.016160361 16 8 0.034127106 0.015429642 0.039576312 17 8 -0.000022166 -0.000029649 0.000001633 18 1 0.000008495 -0.000003794 -0.000006218 19 1 0.000009452 -0.000038986 -0.000024537 ------------------------------------------------------------------- Cartesian Forces: Max 0.039577503 RMS 0.011239160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073317947 RMS 0.016387223 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06975 0.00822 0.01048 0.01233 0.01271 Eigenvalues --- 0.01796 0.02086 0.02284 0.02464 0.02694 Eigenvalues --- 0.02827 0.02994 0.03554 0.03971 0.05072 Eigenvalues --- 0.06522 0.06796 0.08619 0.09112 0.09867 Eigenvalues --- 0.10949 0.11019 0.11148 0.11519 0.12935 Eigenvalues --- 0.14907 0.15230 0.15597 0.16650 0.18128 Eigenvalues --- 0.24454 0.25609 0.25941 0.26189 0.26480 Eigenvalues --- 0.26673 0.26971 0.27582 0.28073 0.28247 Eigenvalues --- 0.38226 0.39319 0.45028 0.47031 0.49092 Eigenvalues --- 0.51873 0.57898 0.65478 0.70066 0.83665 Eigenvalues --- 2.46705 Eigenvectors required to have negative eigenvalues: R16 R18 D17 D19 D30 1 -0.81614 0.26125 -0.19206 -0.18066 0.17511 D27 R9 A28 R7 A27 1 0.16833 0.14856 -0.14119 0.12957 0.12128 RFO step: Lambda0=3.465355612D-02 Lambda=-1.63377530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06529711 RMS(Int)= 0.00308332 Iteration 2 RMS(Cart)= 0.00331664 RMS(Int)= 0.00109739 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00109738 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60042 0.00268 0.00000 -0.02208 -0.02212 2.57830 R2 2.68408 0.00422 0.00000 0.02518 0.02511 2.70919 R3 2.06084 -0.00002 0.00000 0.00017 0.00017 2.06101 R4 2.69997 -0.00134 0.00000 0.02888 0.02891 2.72888 R5 2.05799 0.00002 0.00000 0.00078 0.00078 2.05877 R6 2.68297 -0.01194 0.00000 0.01622 0.01629 2.69926 R7 2.71559 0.00741 0.00000 -0.04169 -0.04169 2.67389 R8 2.69850 -0.00270 0.00000 0.03316 0.03320 2.73170 R9 2.70357 -0.01571 0.00000 -0.05364 -0.05364 2.64993 R10 2.59915 0.00153 0.00000 -0.02323 -0.02326 2.57589 R11 2.06056 0.00000 0.00000 0.00089 0.00089 2.06145 R12 2.05617 -0.00002 0.00000 -0.00039 -0.00039 2.05579 R13 2.06620 -0.00001 0.00000 -0.00264 -0.00264 2.06356 R14 2.05759 0.00004 0.00000 -0.00126 -0.00126 2.05633 R15 2.05158 0.00004 0.00000 -0.00347 -0.00347 2.04811 R16 3.62928 -0.07332 0.00000 0.20826 0.20826 3.83754 R17 2.05179 -0.00001 0.00000 -0.00489 -0.00489 2.04689 R18 2.91141 0.00411 0.00000 -0.09788 -0.09788 2.81353 R19 2.74726 0.00002 0.00000 -0.01102 -0.01102 2.73623 A1 2.10322 0.00121 0.00000 -0.00001 -0.00008 2.10313 A2 2.10510 -0.00060 0.00000 0.01013 0.01017 2.11526 A3 2.07486 -0.00062 0.00000 -0.01013 -0.01009 2.06477 A4 2.11014 -0.00424 0.00000 0.00778 0.00781 2.11795 A5 2.10393 0.00220 0.00000 0.00707 0.00705 2.11098 A6 2.06900 0.00207 0.00000 -0.01491 -0.01493 2.05408 A7 2.06798 0.00079 0.00000 -0.00540 -0.00537 2.06261 A8 2.10485 0.01634 0.00000 -0.01351 -0.01371 2.09114 A9 2.10731 -0.01770 0.00000 0.01669 0.01645 2.12376 A10 2.08434 0.00901 0.00000 -0.01341 -0.01339 2.07094 A11 2.09536 -0.04226 0.00000 0.01911 0.01883 2.11419 A12 2.09805 0.03268 0.00000 -0.00897 -0.00920 2.08885 A13 2.10871 -0.00702 0.00000 0.01085 0.01089 2.11960 A14 2.07079 0.00349 0.00000 -0.01732 -0.01734 2.05344 A15 2.10363 0.00350 0.00000 0.00643 0.00641 2.11003 A16 2.09120 0.00008 0.00000 -0.00021 -0.00028 2.09092 A17 2.08045 -0.00005 0.00000 -0.01025 -0.01022 2.07023 A18 2.11151 -0.00003 0.00000 0.01046 0.01050 2.12200 A19 2.04509 -0.00002 0.00000 0.03671 0.03497 2.08006 A20 2.04796 -0.00002 0.00000 0.02324 0.02150 2.06946 A21 1.89577 0.00003 0.00000 0.01897 0.01675 1.91252 A22 2.09816 0.01201 0.00000 0.01160 0.00812 2.10628 A23 1.70731 -0.05956 0.00000 -0.06514 -0.06414 1.64317 A24 2.12127 -0.00337 0.00000 0.03301 0.02653 2.14781 A25 1.68300 0.04092 0.00000 0.01515 0.01554 1.69854 A26 2.00792 -0.00241 0.00000 0.01023 0.00651 2.01442 A27 1.63238 0.00429 0.00000 -0.10312 -0.10187 1.53051 A28 2.07004 0.00008 0.00000 0.07220 0.07220 2.14224 A29 2.05699 -0.06832 0.00000 0.03370 0.03370 2.09070 D1 -0.02566 -0.00245 0.00000 -0.00812 -0.00803 -0.03370 D2 3.13185 -0.00482 0.00000 -0.00339 -0.00329 3.12857 D3 3.12006 0.00044 0.00000 -0.00664 -0.00660 3.11345 D4 -0.00561 -0.00192 0.00000 -0.00190 -0.00185 -0.00747 D5 -0.00265 0.00187 0.00000 0.00220 0.00221 -0.00045 D6 -3.13537 0.00233 0.00000 0.00233 0.00227 -3.13309 D7 3.13488 -0.00098 0.00000 0.00079 0.00086 3.13575 D8 0.00217 -0.00051 0.00000 0.00092 0.00093 0.00310 D9 0.02227 -0.00144 0.00000 0.00482 0.00472 0.02699 D10 3.08072 -0.01010 0.00000 -0.02462 -0.02444 3.05628 D11 -3.13493 0.00088 0.00000 0.00037 0.00031 -3.13462 D12 -0.07648 -0.00778 0.00000 -0.02907 -0.02885 -0.10533 D13 0.00844 0.00593 0.00000 0.00377 0.00370 0.01215 D14 3.03842 0.00220 0.00000 -0.03027 -0.03050 3.00792 D15 -3.04988 0.01292 0.00000 0.03475 0.03495 -3.01493 D16 -0.01991 0.00919 0.00000 0.00070 0.00075 -0.01916 D17 2.28166 0.00396 0.00000 0.16164 0.16230 2.44397 D18 -0.02261 0.00396 0.00000 0.06159 0.06104 0.03844 D19 -0.94496 -0.00397 0.00000 0.13043 0.13098 -0.81397 D20 3.03396 -0.00397 0.00000 0.03039 0.02972 3.06368 D21 -0.03663 -0.00658 0.00000 -0.00971 -0.00957 -0.04620 D22 3.11686 -0.00432 0.00000 -0.00562 -0.00549 3.11137 D23 -3.06643 0.00204 0.00000 0.02256 0.02229 -3.04414 D24 0.08706 0.00429 0.00000 0.02665 0.02637 0.11343 D25 -2.79921 0.01979 0.00000 0.04221 0.04276 -2.75645 D26 -1.01603 0.03433 0.00000 0.02255 0.02310 -0.99293 D27 0.71262 0.00035 0.00000 -0.13498 -0.13575 0.57687 D28 0.22988 0.01445 0.00000 0.00763 0.00796 0.23785 D29 2.01306 0.02899 0.00000 -0.01203 -0.01170 2.00136 D30 -2.54147 -0.00498 0.00000 -0.16955 -0.17054 -2.71202 D31 0.03384 0.00253 0.00000 0.00691 0.00683 0.04068 D32 -3.11679 0.00205 0.00000 0.00666 0.00665 -3.11013 D33 -3.11987 0.00022 0.00000 0.00258 0.00247 -3.11740 D34 0.01269 -0.00025 0.00000 0.00233 0.00229 0.01497 D35 1.18482 -0.01413 0.00000 -0.01381 -0.01079 1.17402 D36 -2.97289 -0.00522 0.00000 -0.01250 -0.01263 -2.98552 D37 -0.95342 -0.00198 0.00000 -0.01623 -0.01911 -0.97254 D38 1.51365 0.00001 0.00000 0.04071 0.04071 1.55436 Item Value Threshold Converged? Maximum Force 0.073318 0.000450 NO RMS Force 0.016387 0.000300 NO Maximum Displacement 0.248913 0.001800 NO RMS Displacement 0.065883 0.001200 NO Predicted change in Energy= 9.825197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000159 0.212098 -0.038955 2 6 0 -1.214667 -0.260479 0.364979 3 6 0 -2.249061 0.630739 0.835164 4 6 0 -1.981310 2.033805 0.836381 5 6 0 -0.698846 2.495217 0.354713 6 6 0 0.267134 1.620586 -0.045219 7 1 0 -4.057046 0.500631 2.024880 8 1 0 0.788270 -0.465332 -0.369043 9 1 0 -1.429788 -1.328477 0.361227 10 6 0 -3.530394 0.118423 1.147960 11 6 0 -2.989497 2.964071 1.127176 12 1 0 -0.522519 3.571579 0.335810 13 1 0 1.243254 1.964171 -0.380796 14 1 0 -2.905883 3.992238 0.794716 15 16 0 -4.828445 0.957202 -0.264010 16 8 0 -4.220450 2.313463 -0.351117 17 8 0 -6.095702 0.707650 0.390475 18 1 0 -3.793903 2.764956 1.824700 19 1 0 -3.698041 -0.953165 1.060241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364376 0.000000 3 C 2.448858 1.444062 0.000000 4 C 2.830158 2.464488 1.428386 0.000000 5 C 2.419870 2.803576 2.471898 1.445552 0.000000 6 C 1.433640 2.429486 2.843608 2.450198 1.363100 7 H 4.560811 3.378413 2.168216 2.841097 4.247981 8 H 1.090637 2.143014 3.446283 3.920371 3.391193 9 H 2.139476 1.089455 2.175857 3.440188 3.892937 10 C 3.725601 2.473705 1.414964 2.483028 3.781013 11 C 4.227217 3.758815 2.465351 1.402283 2.462439 12 H 3.420442 3.894174 3.446570 2.177933 1.090873 13 H 2.175475 3.398032 3.931013 3.447344 2.143533 14 H 4.840218 4.596792 3.425307 2.166110 2.702904 15 S 4.890621 3.864941 2.822762 3.236682 4.449932 16 O 4.724832 4.021530 2.850473 2.549923 3.596238 17 O 6.130712 4.976186 3.873023 4.345772 5.685308 18 H 4.937893 4.235150 2.814356 2.190171 3.437004 19 H 4.029938 2.670272 2.158461 3.452429 4.624314 6 7 8 9 10 6 C 0.000000 7 H 4.923224 0.000000 8 H 2.174282 5.490086 0.000000 9 H 3.426619 3.607750 2.489598 0.000000 10 C 4.254573 1.091986 4.614426 2.669272 0.000000 11 C 3.712830 2.830914 5.317048 4.630912 2.896673 12 H 2.138950 4.977606 4.302515 4.983406 4.650934 13 H 1.087875 6.001867 2.471767 4.305495 5.341497 14 H 4.049477 3.876829 5.905171 5.538663 3.939700 15 S 5.143235 2.458156 5.795008 4.143201 2.093357 16 O 4.551051 2.993063 5.727940 4.643162 2.746199 17 O 6.442745 2.621117 7.024373 5.090915 2.738937 18 H 4.614997 2.288336 6.020264 4.948433 2.744367 19 H 4.854776 1.781274 4.733690 2.403008 1.088164 11 12 13 14 15 11 C 0.000000 12 H 2.661072 0.000000 13 H 4.603255 2.493038 0.000000 14 H 1.083812 2.463326 4.765525 0.000000 15 S 3.056903 5.073042 6.155741 3.745476 0.000000 16 O 2.030736 3.966034 5.474938 2.420600 1.488855 17 O 3.909307 6.266215 7.485584 4.596398 1.447953 18 H 1.083169 3.683665 5.556835 1.831848 2.949739 19 H 3.981364 5.575128 5.916404 5.015479 2.584755 16 17 18 19 16 O 0.000000 17 O 2.577822 0.000000 18 H 2.262735 3.404084 0.000000 19 H 3.596624 2.992602 3.797105 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 2.792629 -1.106447 -0.361846 2 6 0 1.569762 -1.533290 0.067018 3 6 0 0.563697 -0.600238 0.517085 4 6 0 0.868547 0.794487 0.471311 5 6 0 2.158337 1.205892 -0.035451 6 6 0 3.097097 0.293471 -0.415265 7 1 0 -1.236155 -0.644120 1.725294 8 1 0 3.559774 -1.814869 -0.676675 9 1 0 1.326380 -2.594726 0.099130 10 6 0 -0.727855 -1.067883 0.856680 11 6 0 -0.111926 1.760169 0.740623 12 1 0 2.362955 2.276006 -0.090150 13 1 0 4.078875 0.599984 -0.769715 14 1 0 -0.004128 2.774680 0.374842 15 16 0 -2.016063 -0.239783 -0.570525 16 8 0 -1.373150 1.096266 -0.705902 17 8 0 -3.283456 -0.434444 0.102073 18 1 0 -0.914920 1.604867 1.450789 19 1 0 -0.924644 -2.136837 0.804592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2010973 0.6863449 0.5840377 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 338.8085181660 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.014912 0.000121 0.008695 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650975523649E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309583 0.000819173 -0.000522032 2 6 -0.001598005 -0.000324369 0.000819809 3 6 0.001810485 -0.003012039 0.000920360 4 6 0.002726574 0.001753617 -0.000806785 5 6 -0.001258901 0.001486681 0.000849018 6 6 0.000651828 -0.001389850 -0.000386218 7 1 0.000535332 -0.000057017 0.001443295 8 1 -0.000120664 -0.000027898 0.000004950 9 1 0.000163430 -0.000062859 -0.000013565 10 6 -0.007361167 0.004302006 -0.006809932 11 6 -0.019562218 -0.012745272 -0.025069238 12 1 0.000104770 -0.000019931 0.000022071 13 1 -0.000012791 0.000104050 -0.000061865 14 1 -0.000072724 0.000934072 0.001648948 15 16 0.003587698 -0.010141787 0.005481053 16 8 0.018908506 0.018111070 0.021392688 17 8 -0.000201810 0.000494477 -0.000333057 18 1 -0.000013354 0.000505722 0.000476294 19 1 0.000403430 -0.000729845 0.000944207 ------------------------------------------------------------------- Cartesian Forces: Max 0.025069238 RMS 0.006789432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035546162 RMS 0.005665253 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.07807 0.00799 0.01072 0.01241 0.01256 Eigenvalues --- 0.01831 0.02024 0.02284 0.02443 0.02700 Eigenvalues --- 0.02825 0.02994 0.03592 0.03957 0.05103 Eigenvalues --- 0.06500 0.06720 0.08747 0.09273 0.09865 Eigenvalues --- 0.10949 0.11017 0.11148 0.11499 0.12946 Eigenvalues --- 0.14899 0.15230 0.15594 0.16659 0.18158 Eigenvalues --- 0.24451 0.25607 0.25940 0.26190 0.26480 Eigenvalues --- 0.26672 0.26968 0.27581 0.28073 0.28254 Eigenvalues --- 0.38251 0.39303 0.45024 0.47033 0.49093 Eigenvalues --- 0.51873 0.57897 0.65473 0.70092 0.83679 Eigenvalues --- 2.46789 Eigenvectors required to have negative eigenvalues: R16 R18 D17 D19 D27 1 -0.80592 0.24346 -0.20847 -0.20175 0.18846 D30 R9 A28 R7 A27 1 0.18637 0.15356 -0.14144 0.13709 0.12748 RFO step: Lambda0=1.179634918D-02 Lambda=-5.55967079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09770112 RMS(Int)= 0.00755919 Iteration 2 RMS(Cart)= 0.00954002 RMS(Int)= 0.00104400 Iteration 3 RMS(Cart)= 0.00011952 RMS(Int)= 0.00103800 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00103800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57830 0.00226 0.00000 -0.01781 -0.01786 2.56044 R2 2.70919 0.00125 0.00000 0.02478 0.02469 2.73388 R3 2.06101 -0.00007 0.00000 -0.00006 -0.00006 2.06094 R4 2.72888 -0.00095 0.00000 0.02613 0.02618 2.75506 R5 2.05877 0.00003 0.00000 -0.00010 -0.00010 2.05867 R6 2.69926 -0.00122 0.00000 0.03383 0.03392 2.73318 R7 2.67389 0.00357 0.00000 -0.05875 -0.05875 2.61515 R8 2.73170 -0.00130 0.00000 0.02764 0.02768 2.75938 R9 2.64993 -0.00304 0.00000 -0.06058 -0.06058 2.58935 R10 2.57589 0.00189 0.00000 -0.01819 -0.01824 2.55765 R11 2.06145 0.00000 0.00000 0.00015 0.00015 2.06160 R12 2.05579 0.00004 0.00000 -0.00040 -0.00040 2.05539 R13 2.06356 0.00088 0.00000 -0.00610 -0.00610 2.05746 R14 2.05633 0.00058 0.00000 -0.00800 -0.00800 2.04833 R15 2.04811 0.00037 0.00000 -0.00128 -0.00128 2.04683 R16 3.83754 -0.03555 0.00000 0.14142 0.14142 3.97896 R17 2.04689 0.00022 0.00000 0.00427 0.00427 2.05116 R18 2.81353 0.00771 0.00000 -0.05354 -0.05354 2.75999 R19 2.73623 -0.00006 0.00000 -0.02259 -0.02259 2.71365 A1 2.10313 0.00060 0.00000 0.00406 0.00401 2.10715 A2 2.11526 -0.00040 0.00000 0.00675 0.00678 2.12204 A3 2.06477 -0.00020 0.00000 -0.01081 -0.01079 2.05399 A4 2.11795 -0.00155 0.00000 0.00336 0.00344 2.12139 A5 2.11098 0.00063 0.00000 0.00754 0.00750 2.11848 A6 2.05408 0.00093 0.00000 -0.01098 -0.01103 2.04305 A7 2.06261 0.00020 0.00000 -0.00640 -0.00644 2.05617 A8 2.09114 0.00574 0.00000 0.00724 0.00683 2.09797 A9 2.12376 -0.00613 0.00000 -0.00525 -0.00564 2.11812 A10 2.07094 0.00298 0.00000 -0.00892 -0.00895 2.06199 A11 2.11419 -0.01314 0.00000 -0.00837 -0.00875 2.10544 A12 2.08885 0.00999 0.00000 0.01162 0.01116 2.10001 A13 2.11960 -0.00259 0.00000 0.00482 0.00491 2.12450 A14 2.05344 0.00139 0.00000 -0.01357 -0.01362 2.03983 A15 2.11003 0.00120 0.00000 0.00875 0.00870 2.11874 A16 2.09092 0.00031 0.00000 0.00307 0.00302 2.09394 A17 2.07023 -0.00006 0.00000 -0.01059 -0.01057 2.05966 A18 2.12200 -0.00025 0.00000 0.00752 0.00754 2.12955 A19 2.08006 -0.00127 0.00000 0.04615 0.04134 2.12140 A20 2.06946 -0.00031 0.00000 0.04124 0.03641 2.10587 A21 1.91252 0.00012 0.00000 0.02394 0.01841 1.93093 A22 2.10628 0.00404 0.00000 0.04417 0.04303 2.14931 A23 1.64317 -0.01526 0.00000 0.00759 0.00735 1.65052 A24 2.14781 -0.00235 0.00000 0.01516 0.01354 2.16134 A25 1.69854 0.01124 0.00000 0.04044 0.03944 1.73798 A26 2.01442 -0.00111 0.00000 -0.04678 -0.04693 1.96750 A27 1.53051 0.00155 0.00000 -0.11970 -0.11925 1.41126 A28 2.14224 -0.00116 0.00000 0.06232 0.06232 2.20456 A29 2.09070 -0.02053 0.00000 -0.00914 -0.00914 2.08155 D1 -0.03370 -0.00059 0.00000 -0.00190 -0.00194 -0.03564 D2 3.12857 -0.00120 0.00000 0.00312 0.00313 3.13170 D3 3.11345 0.00015 0.00000 -0.00232 -0.00236 3.11109 D4 -0.00747 -0.00046 0.00000 0.00269 0.00271 -0.00476 D5 -0.00045 0.00043 0.00000 0.00027 0.00025 -0.00019 D6 -3.13309 0.00061 0.00000 0.00081 0.00083 -3.13227 D7 3.13575 -0.00028 0.00000 0.00074 0.00071 3.13646 D8 0.00310 -0.00010 0.00000 0.00128 0.00128 0.00438 D9 0.02699 -0.00033 0.00000 0.00323 0.00328 0.03028 D10 3.05628 -0.00267 0.00000 -0.04052 -0.04054 3.01574 D11 -3.13462 0.00026 0.00000 -0.00142 -0.00137 -3.13599 D12 -0.10533 -0.00208 0.00000 -0.04518 -0.04520 -0.15053 D13 0.01215 0.00140 0.00000 -0.00340 -0.00342 0.00873 D14 3.00792 0.00086 0.00000 -0.04710 -0.04673 2.96118 D15 -3.01493 0.00298 0.00000 0.04037 0.04010 -2.97483 D16 -0.01916 0.00244 0.00000 -0.00333 -0.00321 -0.02238 D17 2.44397 -0.00002 0.00000 0.25452 0.25571 2.69968 D18 0.03844 0.00201 0.00000 0.08573 0.08460 0.12303 D19 -0.81397 -0.00199 0.00000 0.20916 0.21029 -0.60369 D20 3.06368 0.00004 0.00000 0.04037 0.03918 3.10286 D21 -0.04620 -0.00155 0.00000 0.00200 0.00199 -0.04421 D22 3.11137 -0.00112 0.00000 0.00251 0.00248 3.11384 D23 -3.04414 0.00094 0.00000 0.04672 0.04686 -2.99727 D24 0.11343 0.00137 0.00000 0.04724 0.04735 0.16078 D25 -2.75645 0.00393 0.00000 -0.10901 -0.10929 -2.86574 D26 -0.99293 0.00850 0.00000 -0.04830 -0.04773 -1.04066 D27 0.57687 0.00024 0.00000 -0.18536 -0.18549 0.39138 D28 0.23785 0.00279 0.00000 -0.15487 -0.15525 0.08259 D29 2.00136 0.00736 0.00000 -0.09416 -0.09369 1.90767 D30 -2.71202 -0.00090 0.00000 -0.23122 -0.23145 -2.94347 D31 0.04068 0.00059 0.00000 -0.00015 -0.00012 0.04056 D32 -3.11013 0.00041 0.00000 -0.00081 -0.00081 -3.11094 D33 -3.11740 0.00015 0.00000 -0.00089 -0.00083 -3.11823 D34 0.01497 -0.00003 0.00000 -0.00154 -0.00152 0.01345 D35 1.17402 -0.00437 0.00000 -0.04363 -0.04296 1.13106 D36 -2.98552 -0.00138 0.00000 0.00963 0.01041 -2.97511 D37 -0.97254 -0.00213 0.00000 -0.05161 -0.05306 -1.02560 D38 1.55436 0.00106 0.00000 0.12835 0.12835 1.68271 Item Value Threshold Converged? Maximum Force 0.035546 0.000450 NO RMS Force 0.005665 0.000300 NO Maximum Displacement 0.489260 0.001800 NO RMS Displacement 0.101126 0.001200 NO Predicted change in Energy= 3.279803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033918 0.203382 -0.079524 2 6 0 -1.214848 -0.268877 0.387593 3 6 0 -2.234552 0.623943 0.924798 4 6 0 -1.963237 2.044527 0.910078 5 6 0 -0.693210 2.497387 0.349600 6 6 0 0.237786 1.624189 -0.100507 7 1 0 -4.110379 0.622406 2.001096 8 1 0 0.740466 -0.466200 -0.455567 9 1 0 -1.434159 -1.335906 0.399783 10 6 0 -3.485335 0.133034 1.255957 11 6 0 -2.952267 2.947263 1.200610 12 1 0 -0.521385 3.574430 0.324442 13 1 0 1.196665 1.955128 -0.492989 14 1 0 -2.878247 4.002382 0.967311 15 16 0 -4.766900 0.978262 -0.349646 16 8 0 -4.210688 2.328573 -0.370071 17 8 0 -6.066195 0.600952 0.131570 18 1 0 -3.840512 2.706289 1.776028 19 1 0 -3.686137 -0.931787 1.228719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354925 0.000000 3 C 2.455264 1.457914 0.000000 4 C 2.844539 2.486949 1.446335 0.000000 5 C 2.425134 2.815275 2.493267 1.460201 0.000000 6 C 1.446706 2.435589 2.857306 2.458144 1.353450 7 H 4.595878 3.432474 2.162672 2.796956 4.233206 8 H 1.090605 2.138483 3.456089 3.934304 3.389185 9 H 2.135373 1.089402 2.181118 3.459429 3.904569 10 C 3.701450 2.463878 1.383877 2.467836 3.769298 11 C 4.205281 3.744754 2.447244 1.370227 2.455594 12 H 3.429982 3.905879 3.464208 2.182318 1.090952 13 H 2.180345 3.396620 3.944036 3.458551 2.139073 14 H 4.859884 4.620240 3.439476 2.161878 2.724143 15 S 4.803595 3.836137 2.857016 3.253360 4.403594 16 O 4.695345 4.036813 2.913342 2.602018 3.594312 17 O 6.049048 4.935354 3.912957 4.418624 5.702014 18 H 4.919123 4.203983 2.764031 2.170705 3.461769 19 H 4.042129 2.693364 2.149364 3.453745 4.635698 6 7 8 9 10 6 C 0.000000 7 H 4.932226 0.000000 8 H 2.179101 5.545355 0.000000 9 H 3.436256 3.682573 2.493393 0.000000 10 C 4.233813 1.088760 4.598455 2.664233 0.000000 11 C 3.690511 2.717896 5.294425 4.614273 2.864806 12 H 2.135500 4.940292 4.304343 4.995020 4.636369 13 H 1.087663 6.013429 2.464214 4.306877 5.319771 14 H 4.062720 3.743140 5.923503 5.559208 3.927305 15 S 5.052344 2.466504 5.694627 4.126036 2.221437 16 O 4.511956 2.922927 5.686123 4.661565 2.826747 17 O 6.390701 2.705698 6.914780 5.027833 2.853775 18 H 4.617883 2.113303 6.002505 4.901420 2.649201 19 H 4.867960 1.786635 4.759034 2.433485 1.083931 11 12 13 14 15 11 C 0.000000 12 H 2.658984 0.000000 13 H 4.589799 2.498405 0.000000 14 H 1.083136 2.480165 4.788385 0.000000 15 S 3.094051 5.021840 6.044744 3.800880 0.000000 16 O 2.105574 3.955435 5.421627 2.523020 1.460523 17 O 4.042842 6.294734 7.414378 4.736159 1.436001 18 H 1.085428 3.725235 5.575467 1.805501 2.891844 19 H 3.947960 5.580265 5.927927 5.006700 2.703252 16 17 18 19 16 O 0.000000 17 O 2.584419 0.000000 18 H 2.210304 3.477118 0.000000 19 H 3.668955 3.036067 3.682252 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 2.721997 -1.141665 -0.426032 2 6 0 1.541405 -1.548011 0.100188 3 6 0 0.571515 -0.594229 0.624713 4 6 0 0.891315 0.813271 0.532210 5 6 0 2.157158 1.192574 -0.089046 6 6 0 3.041988 0.265746 -0.524811 7 1 0 -1.266806 -0.476473 1.757786 8 1 0 3.459895 -1.856036 -0.792912 9 1 0 1.285730 -2.604596 0.171284 10 6 0 -0.683971 -1.023143 1.018292 11 6 0 -0.055708 1.764079 0.809036 12 1 0 2.365321 2.260257 -0.172096 13 1 0 3.998337 0.542631 -0.962695 14 1 0 0.047153 2.803499 0.522314 15 16 0 -1.987579 -0.209541 -0.585902 16 8 0 -1.385833 1.117217 -0.689556 17 8 0 -3.282643 -0.516147 -0.046550 18 1 0 -0.932363 1.583160 1.422956 19 1 0 -0.922378 -2.080075 1.049341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0933723 0.6903525 0.5929802 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 338.2394121906 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003650 -0.002061 0.002578 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.277653353334E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9999 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 0.001743966 0.000966381 -0.000569643 2 6 -0.000958741 -0.000774569 0.002430402 3 6 -0.001003848 -0.005018129 -0.002470047 4 6 0.004548215 0.002594384 -0.005683907 5 6 -0.001299326 0.001981967 0.003548984 6 6 0.000825151 -0.002137514 -0.000753929 7 1 -0.000041135 0.000020503 0.000916290 8 1 -0.000228136 -0.000012056 -0.000116992 9 1 0.000134354 -0.000067168 -0.000114900 10 6 0.000551016 -0.000998950 0.003696682 11 6 -0.009403177 0.001295249 -0.004107257 12 1 0.000111805 -0.000060944 -0.000016104 13 1 -0.000058007 0.000153769 -0.000221955 14 1 0.001541595 0.000023568 -0.000037025 15 16 -0.001450601 -0.003410587 -0.002778523 16 8 0.003877262 0.005108800 0.005587106 17 8 0.000738476 0.000172233 -0.000017973 18 1 0.001136297 0.000753444 0.001809328 19 1 -0.000765165 -0.000590382 -0.001100537 ------------------------------------------------------------------- Cartesian Forces: Max 0.009403177 RMS 0.002494826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006667205 RMS 0.001598250 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07651 0.01001 0.01072 0.01241 0.01400 Eigenvalues --- 0.01846 0.01862 0.02290 0.02387 0.02658 Eigenvalues --- 0.02824 0.02996 0.03600 0.03938 0.05081 Eigenvalues --- 0.06472 0.06771 0.08718 0.09255 0.09869 Eigenvalues --- 0.10949 0.11012 0.11149 0.11441 0.12927 Eigenvalues --- 0.14872 0.15228 0.15586 0.16625 0.18092 Eigenvalues --- 0.24446 0.25607 0.25937 0.26193 0.26478 Eigenvalues --- 0.26673 0.26965 0.27577 0.28073 0.28254 Eigenvalues --- 0.38252 0.39268 0.45016 0.47026 0.49085 Eigenvalues --- 0.51894 0.57896 0.65473 0.70190 0.83632 Eigenvalues --- 2.45897 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 D27 1 -0.80481 0.24128 -0.21426 -0.21304 0.18928 D30 A28 R9 R7 A27 1 0.17348 -0.14655 0.14568 0.13956 0.11691 RFO step: Lambda0=4.093781817D-04 Lambda=-1.18902172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03819312 RMS(Int)= 0.00114695 Iteration 2 RMS(Cart)= 0.00143654 RMS(Int)= 0.00033459 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00033459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56044 0.00171 0.00000 0.00110 0.00107 2.56151 R2 2.73388 -0.00018 0.00000 0.00127 0.00123 2.73510 R3 2.06094 -0.00011 0.00000 -0.00044 -0.00044 2.06050 R4 2.75506 -0.00020 0.00000 0.00212 0.00214 2.75720 R5 2.05867 0.00004 0.00000 -0.00018 -0.00018 2.05849 R6 2.73318 0.00667 0.00000 0.01902 0.01907 2.75224 R7 2.61515 0.00163 0.00000 -0.01936 -0.01936 2.59579 R8 2.75938 -0.00118 0.00000 -0.00203 -0.00201 2.75737 R9 2.58935 0.00526 0.00000 0.00264 0.00264 2.59199 R10 2.55765 0.00213 0.00000 0.00260 0.00258 2.56023 R11 2.06160 -0.00004 0.00000 -0.00084 -0.00084 2.06077 R12 2.05539 0.00008 0.00000 0.00003 0.00003 2.05541 R13 2.05746 0.00066 0.00000 -0.00530 -0.00530 2.05216 R14 2.04833 0.00075 0.00000 -0.00328 -0.00328 2.04505 R15 2.04683 0.00014 0.00000 0.00110 0.00110 2.04793 R16 3.97896 -0.00452 0.00000 0.01034 0.01034 3.98930 R17 2.05116 -0.00014 0.00000 -0.00401 -0.00401 2.04715 R18 2.75999 0.00323 0.00000 -0.00882 -0.00882 2.75117 R19 2.71365 -0.00072 0.00000 -0.01108 -0.01108 2.70257 A1 2.10715 0.00047 0.00000 0.00300 0.00292 2.11007 A2 2.12204 -0.00036 0.00000 -0.00207 -0.00203 2.12001 A3 2.05399 -0.00011 0.00000 -0.00092 -0.00088 2.05311 A4 2.12139 0.00003 0.00000 0.00073 0.00071 2.12210 A5 2.11848 -0.00022 0.00000 -0.00043 -0.00043 2.11805 A6 2.04305 0.00018 0.00000 -0.00023 -0.00023 2.04282 A7 2.05617 -0.00085 0.00000 -0.00613 -0.00611 2.05006 A8 2.09797 -0.00005 0.00000 0.01191 0.01187 2.10984 A9 2.11812 0.00109 0.00000 -0.00378 -0.00385 2.11426 A10 2.06199 0.00012 0.00000 0.00468 0.00443 2.06641 A11 2.10544 0.00122 0.00000 0.00761 0.00728 2.11272 A12 2.10001 -0.00112 0.00000 -0.00454 -0.00491 2.09510 A13 2.12450 -0.00037 0.00000 -0.00341 -0.00344 2.12107 A14 2.03983 0.00031 0.00000 0.00355 0.00355 2.04338 A15 2.11874 0.00007 0.00000 -0.00002 -0.00002 2.11871 A16 2.09394 0.00065 0.00000 0.00254 0.00246 2.09640 A17 2.05966 -0.00020 0.00000 -0.00060 -0.00057 2.05909 A18 2.12955 -0.00045 0.00000 -0.00189 -0.00186 2.12769 A19 2.12140 -0.00027 0.00000 0.01781 0.01616 2.13756 A20 2.10587 0.00057 0.00000 0.01606 0.01440 2.12027 A21 1.93093 -0.00004 0.00000 0.01590 0.01409 1.94502 A22 2.14931 -0.00052 0.00000 -0.01725 -0.01724 2.13208 A23 1.65052 0.00100 0.00000 -0.00706 -0.00704 1.64348 A24 2.16134 -0.00025 0.00000 0.00980 0.00979 2.17114 A25 1.73798 -0.00172 0.00000 0.01449 0.01447 1.75245 A26 1.96750 0.00056 0.00000 0.00713 0.00711 1.97461 A27 1.41126 0.00264 0.00000 -0.00022 -0.00017 1.41108 A28 2.20456 -0.00005 0.00000 0.02591 0.02591 2.23047 A29 2.08155 0.00559 0.00000 0.01704 0.01704 2.09859 D1 -0.03564 0.00062 0.00000 0.01702 0.01703 -0.01860 D2 3.13170 0.00067 0.00000 0.01420 0.01423 -3.13725 D3 3.11109 0.00025 0.00000 0.01258 0.01258 3.12367 D4 -0.00476 0.00030 0.00000 0.00976 0.00978 0.00502 D5 -0.00019 -0.00019 0.00000 -0.00033 -0.00033 -0.00053 D6 -3.13227 -0.00030 0.00000 -0.00546 -0.00545 -3.13772 D7 3.13646 0.00016 0.00000 0.00394 0.00395 3.14041 D8 0.00438 0.00005 0.00000 -0.00119 -0.00117 0.00322 D9 0.03028 -0.00014 0.00000 -0.00914 -0.00911 0.02116 D10 3.01574 0.00136 0.00000 0.00462 0.00469 3.02043 D11 -3.13599 -0.00020 0.00000 -0.00644 -0.00643 3.14076 D12 -0.15053 0.00130 0.00000 0.00732 0.00737 -0.14316 D13 0.00873 -0.00074 0.00000 -0.01421 -0.01429 -0.00556 D14 2.96118 0.00043 0.00000 0.03136 0.03149 2.99267 D15 -2.97483 -0.00215 0.00000 -0.02961 -0.02962 -3.00445 D16 -0.02238 -0.00098 0.00000 0.01596 0.01616 -0.00622 D17 2.69968 -0.00123 0.00000 0.07289 0.07317 2.77284 D18 0.12303 -0.00177 0.00000 -0.03543 -0.03577 0.08726 D19 -0.60369 0.00015 0.00000 0.08701 0.08735 -0.51634 D20 3.10286 -0.00040 0.00000 -0.02132 -0.02159 3.08127 D21 -0.04421 0.00122 0.00000 0.03135 0.03136 -0.01285 D22 3.11384 0.00066 0.00000 0.02321 0.02318 3.13702 D23 -2.99727 -0.00021 0.00000 -0.01543 -0.01530 -3.01257 D24 0.16078 -0.00078 0.00000 -0.02358 -0.02348 0.13730 D25 -2.86574 -0.00212 0.00000 -0.04278 -0.04277 -2.90851 D26 -1.04066 -0.00366 0.00000 -0.03435 -0.03430 -1.07496 D27 0.39138 0.00019 0.00000 -0.03944 -0.03944 0.35194 D28 0.08259 -0.00078 0.00000 0.00482 0.00479 0.08739 D29 1.90767 -0.00232 0.00000 0.01325 0.01326 1.92093 D30 -2.94347 0.00153 0.00000 0.00816 0.00812 -2.93535 D31 0.04056 -0.00074 0.00000 -0.02426 -0.02423 0.01632 D32 -3.11094 -0.00062 0.00000 -0.01891 -0.01890 -3.12985 D33 -3.11823 -0.00015 0.00000 -0.01572 -0.01567 -3.13391 D34 0.01345 -0.00003 0.00000 -0.01037 -0.01034 0.00311 D35 1.13106 -0.00154 0.00000 -0.04507 -0.04504 1.08602 D36 -2.97511 -0.00218 0.00000 -0.06168 -0.06172 -3.03683 D37 -1.02560 -0.00111 0.00000 -0.05598 -0.05597 -1.08157 D38 1.68271 -0.00052 0.00000 0.07319 0.07319 1.75590 Item Value Threshold Converged? Maximum Force 0.006667 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.224865 0.001800 NO RMS Displacement 0.038230 0.001200 NO Predicted change in Energy=-4.125768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040958 0.201479 -0.089574 2 6 0 -1.209504 -0.278564 0.401775 3 6 0 -2.235472 0.609601 0.937839 4 6 0 -1.970065 2.041185 0.901835 5 6 0 -0.701867 2.497991 0.343182 6 6 0 0.223468 1.624123 -0.121175 7 1 0 -4.121145 0.650091 1.991677 8 1 0 0.731260 -0.465134 -0.474558 9 1 0 -1.414655 -1.347926 0.432799 10 6 0 -3.468258 0.124648 1.301063 11 6 0 -2.946017 2.949933 1.222839 12 1 0 -0.527397 3.574261 0.322807 13 1 0 1.175192 1.957286 -0.528935 14 1 0 -2.845143 4.006406 1.003448 15 16 0 -4.758919 1.000179 -0.384514 16 8 0 -4.229951 2.355936 -0.344068 17 8 0 -6.058413 0.554157 0.012577 18 1 0 -3.830761 2.718355 1.803482 19 1 0 -3.688449 -0.934630 1.276784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355494 0.000000 3 C 2.457240 1.459045 0.000000 4 C 2.844093 2.491937 1.456424 0.000000 5 C 2.428589 2.823187 2.504311 1.459140 0.000000 6 C 1.447355 2.438668 2.863067 2.456029 1.354813 7 H 4.602259 3.444974 2.160550 2.783890 4.221816 8 H 1.090370 2.137599 3.457082 3.933605 3.391557 9 H 2.135549 1.089304 2.181907 3.466201 3.912438 10 C 3.699481 2.464400 1.373635 2.465174 3.768715 11 C 4.209014 3.756704 2.462368 1.371623 2.452398 12 H 3.432541 3.913536 3.476348 2.183320 1.090510 13 H 2.180577 3.398826 3.949722 3.456411 2.139229 14 H 4.851353 4.625829 3.451708 2.153643 2.702757 15 S 4.794170 3.853801 2.875579 3.242853 4.385504 16 O 4.717427 4.076761 2.944643 2.599698 3.597203 17 O 6.028646 4.935263 3.933709 4.440340 5.707921 18 H 4.927569 4.221054 2.782288 2.175711 3.459915 19 H 4.057322 2.709471 2.147248 3.456719 4.644800 6 7 8 9 10 6 C 0.000000 7 H 4.928341 0.000000 8 H 2.178928 5.556247 0.000000 9 H 3.438518 3.707730 2.491499 0.000000 10 C 4.230842 1.085956 4.597458 2.672011 0.000000 11 C 3.689144 2.694682 5.297755 4.630424 2.874212 12 H 2.136342 4.924523 4.305429 5.002724 4.637400 13 H 1.087678 6.009445 2.463361 4.307744 5.316867 14 H 4.044308 3.724195 5.913529 5.571428 3.942701 15 S 5.028204 2.485075 5.683073 4.167218 2.296417 16 O 4.518648 2.894383 5.708685 4.716780 2.874940 17 O 6.373754 2.771109 6.883016 5.035772 2.924650 18 H 4.619353 2.097011 6.011331 4.924528 2.666674 19 H 4.878996 1.791546 4.777180 2.460338 1.082193 11 12 13 14 15 11 C 0.000000 12 H 2.655102 0.000000 13 H 4.586766 2.497775 0.000000 14 H 1.083717 2.453970 4.765520 0.000000 15 S 3.109942 5.003197 6.012535 3.824445 0.000000 16 O 2.111047 3.954485 5.422976 2.541170 1.455857 17 O 4.109925 6.309470 7.388304 4.819227 1.430140 18 H 1.083304 3.719838 5.574850 1.808473 2.932734 19 H 3.955243 5.588597 5.939595 5.019931 2.765737 16 17 18 19 16 O 0.000000 17 O 2.591693 0.000000 18 H 2.214197 3.585181 0.000000 19 H 3.707858 3.071064 3.693502 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 2.710727 -1.144061 -0.450145 2 6 0 1.548992 -1.556109 0.113728 3 6 0 0.577894 -0.605474 0.644835 4 6 0 0.889821 0.811938 0.523117 5 6 0 2.147352 1.193786 -0.110837 6 6 0 3.021563 0.264687 -0.566963 7 1 0 -1.257871 -0.443601 1.772549 8 1 0 3.442512 -1.856757 -0.831537 9 1 0 1.309281 -2.614426 0.209056 10 6 0 -0.653704 -1.026608 1.083793 11 6 0 -0.039962 1.770400 0.836490 12 1 0 2.357125 2.260644 -0.194626 13 1 0 3.965453 0.542199 -1.030753 14 1 0 0.087028 2.810054 0.558220 15 16 0 -1.985826 -0.191769 -0.590132 16 8 0 -1.409991 1.144340 -0.642560 17 8 0 -3.281244 -0.569923 -0.116644 18 1 0 -0.906040 1.600632 1.464689 19 1 0 -0.910488 -2.077125 1.124040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0436185 0.6898079 0.5929418 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 337.6280001446 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001564 -0.001663 -0.000687 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332857459796E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 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 -0.000462761 -0.000532156 0.000240684 2 6 0.001088857 -0.000423905 0.000707545 3 6 -0.000000343 0.000537894 -0.002004494 4 6 -0.000695219 0.003922859 0.000364574 5 6 0.000896432 -0.000929407 0.000278486 6 6 -0.000501863 0.000427779 0.000143364 7 1 -0.000088305 -0.000145393 0.001166614 8 1 -0.000070385 -0.000008426 -0.000008550 9 1 0.000007163 0.000001498 -0.000170637 10 6 -0.000114201 -0.001642095 0.002541464 11 6 -0.000359566 -0.001390563 -0.002813074 12 1 0.000007644 -0.000033758 -0.000094268 13 1 0.000018260 0.000032759 0.000044334 14 1 0.000193596 -0.000102783 0.000005626 15 16 -0.000290650 0.000599768 -0.003521536 16 8 0.000017251 0.000443322 0.002148491 17 8 0.000190345 -0.000225378 0.000542451 18 1 0.000718294 0.000121871 0.001032028 19 1 -0.000554549 -0.000653885 -0.000603101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922859 RMS 0.001078488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006225408 RMS 0.001241870 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07693 0.00999 0.01087 0.01228 0.01264 Eigenvalues --- 0.01440 0.01898 0.02258 0.02344 0.02604 Eigenvalues --- 0.02843 0.02998 0.03593 0.03892 0.05130 Eigenvalues --- 0.06496 0.06772 0.08665 0.09251 0.09859 Eigenvalues --- 0.10949 0.11009 0.11150 0.11399 0.12927 Eigenvalues --- 0.14894 0.15240 0.15589 0.16706 0.18139 Eigenvalues --- 0.24444 0.25608 0.25944 0.26200 0.26474 Eigenvalues --- 0.26679 0.26962 0.27578 0.28073 0.28263 Eigenvalues --- 0.38185 0.39225 0.45031 0.47024 0.49067 Eigenvalues --- 0.51893 0.57889 0.65340 0.69980 0.83619 Eigenvalues --- 2.45706 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 D27 1 -0.79935 0.24648 -0.22012 -0.21257 0.18071 D30 R9 A28 R7 A27 1 0.16304 0.15393 -0.15330 0.13830 0.11060 RFO step: Lambda0=3.638289126D-06 Lambda=-6.21097765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03166354 RMS(Int)= 0.00105743 Iteration 2 RMS(Cart)= 0.00184125 RMS(Int)= 0.00016223 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00016222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56151 -0.00080 0.00000 -0.00445 -0.00446 2.55705 R2 2.73510 0.00012 0.00000 0.00306 0.00304 2.73815 R3 2.06050 -0.00004 0.00000 -0.00030 -0.00030 2.06020 R4 2.75720 0.00051 0.00000 0.00479 0.00480 2.76199 R5 2.05849 -0.00001 0.00000 0.00000 0.00000 2.05849 R6 2.75224 0.00278 0.00000 0.00741 0.00743 2.75967 R7 2.59579 0.00236 0.00000 -0.00418 -0.00418 2.59161 R8 2.75737 0.00014 0.00000 0.00050 0.00050 2.75788 R9 2.59199 -0.00131 0.00000 -0.00749 -0.00749 2.58450 R10 2.56023 -0.00051 0.00000 -0.00322 -0.00323 2.55700 R11 2.06077 -0.00003 0.00000 0.00024 0.00024 2.06100 R12 2.05541 0.00001 0.00000 0.00015 0.00015 2.05556 R13 2.05216 0.00072 0.00000 -0.00286 -0.00286 2.04930 R14 2.04505 0.00077 0.00000 -0.00012 -0.00012 2.04493 R15 2.04793 -0.00008 0.00000 0.00102 0.00102 2.04895 R16 3.98930 0.00044 0.00000 -0.04508 -0.04508 3.94422 R17 2.04715 -0.00006 0.00000 0.00108 0.00108 2.04823 R18 2.75117 -0.00023 0.00000 -0.00500 -0.00500 2.74617 R19 2.70257 0.00005 0.00000 -0.00589 -0.00589 2.69669 A1 2.11007 0.00010 0.00000 -0.00085 -0.00086 2.10921 A2 2.12001 -0.00010 0.00000 0.00168 0.00169 2.12170 A3 2.05311 -0.00001 0.00000 -0.00083 -0.00083 2.05228 A4 2.12210 0.00026 0.00000 0.00026 0.00026 2.12236 A5 2.11805 -0.00022 0.00000 0.00111 0.00111 2.11916 A6 2.04282 -0.00004 0.00000 -0.00130 -0.00130 2.04152 A7 2.05006 -0.00035 0.00000 0.00076 0.00073 2.05079 A8 2.10984 -0.00160 0.00000 -0.00472 -0.00480 2.10504 A9 2.11426 0.00210 0.00000 0.00647 0.00641 2.12067 A10 2.06641 -0.00072 0.00000 -0.00418 -0.00421 2.06221 A11 2.11272 0.00057 0.00000 -0.00761 -0.00769 2.10504 A12 2.09510 0.00022 0.00000 0.01408 0.01403 2.10913 A13 2.12107 0.00034 0.00000 0.00237 0.00238 2.12344 A14 2.04338 -0.00012 0.00000 -0.00217 -0.00218 2.04120 A15 2.11871 -0.00022 0.00000 -0.00019 -0.00020 2.11852 A16 2.09640 0.00036 0.00000 0.00192 0.00190 2.09830 A17 2.05909 -0.00015 0.00000 -0.00178 -0.00178 2.05732 A18 2.12769 -0.00022 0.00000 -0.00012 -0.00012 2.12757 A19 2.13756 -0.00006 0.00000 0.01179 0.01103 2.14859 A20 2.12027 0.00022 0.00000 0.00665 0.00589 2.12616 A21 1.94502 -0.00020 0.00000 0.00852 0.00771 1.95273 A22 2.13208 0.00054 0.00000 0.00179 0.00150 2.13358 A23 1.64348 0.00292 0.00000 0.02442 0.02442 1.66790 A24 2.17114 -0.00092 0.00000 -0.00110 -0.00146 2.16967 A25 1.75245 -0.00312 0.00000 0.00102 0.00095 1.75340 A26 1.97461 0.00019 0.00000 -0.00507 -0.00531 1.96930 A27 1.41108 0.00136 0.00000 0.01153 0.01156 1.42264 A28 2.23047 0.00033 0.00000 0.02114 0.02114 2.25161 A29 2.09859 0.00623 0.00000 0.02094 0.02094 2.11953 D1 -0.01860 0.00032 0.00000 0.00873 0.00872 -0.00988 D2 -3.13725 0.00055 0.00000 0.00487 0.00483 -3.13242 D3 3.12367 -0.00001 0.00000 0.00725 0.00725 3.13092 D4 0.00502 0.00022 0.00000 0.00339 0.00337 0.00839 D5 -0.00053 -0.00023 0.00000 0.00193 0.00194 0.00142 D6 -3.13772 -0.00026 0.00000 -0.00288 -0.00288 -3.14060 D7 3.14041 0.00009 0.00000 0.00335 0.00335 -3.13942 D8 0.00322 0.00006 0.00000 -0.00145 -0.00147 0.00174 D9 0.02116 0.00007 0.00000 -0.01126 -0.01128 0.00989 D10 3.02043 0.00146 0.00000 0.00899 0.00889 3.02932 D11 3.14076 -0.00015 0.00000 -0.00753 -0.00753 3.13323 D12 -0.14316 0.00124 0.00000 0.01272 0.01264 -0.13052 D13 -0.00556 -0.00055 0.00000 0.00369 0.00371 -0.00185 D14 2.99267 0.00004 0.00000 0.02304 0.02294 3.01561 D15 -3.00445 -0.00162 0.00000 -0.01565 -0.01567 -3.02012 D16 -0.00622 -0.00103 0.00000 0.00371 0.00355 -0.00267 D17 2.77284 -0.00138 0.00000 0.02400 0.02412 2.79696 D18 0.08726 -0.00125 0.00000 -0.05063 -0.05074 0.03652 D19 -0.51634 -0.00016 0.00000 0.04448 0.04459 -0.47175 D20 3.08127 -0.00002 0.00000 -0.03014 -0.03026 3.05100 D21 -0.01285 0.00067 0.00000 0.00656 0.00654 -0.00631 D22 3.13702 0.00033 0.00000 0.00572 0.00572 -3.14044 D23 -3.01257 0.00006 0.00000 -0.01077 -0.01088 -3.02346 D24 0.13730 -0.00028 0.00000 -0.01162 -0.01170 0.12560 D25 -2.90851 -0.00175 0.00000 -0.03000 -0.03004 -2.93855 D26 -1.07496 -0.00342 0.00000 -0.01196 -0.01194 -1.08691 D27 0.35194 0.00024 0.00000 0.01868 0.01863 0.37057 D28 0.08739 -0.00122 0.00000 -0.01185 -0.01184 0.07555 D29 1.92093 -0.00290 0.00000 0.00619 0.00625 1.92719 D30 -2.93535 0.00077 0.00000 0.03683 0.03682 -2.89852 D31 0.01632 -0.00028 0.00000 -0.00954 -0.00956 0.00677 D32 -3.12985 -0.00024 0.00000 -0.00454 -0.00454 -3.13438 D33 -3.13391 0.00008 0.00000 -0.00866 -0.00871 3.14057 D34 0.00311 0.00012 0.00000 -0.00367 -0.00369 -0.00058 D35 1.08602 -0.00207 0.00000 -0.06380 -0.06371 1.02231 D36 -3.03683 -0.00137 0.00000 -0.05514 -0.05510 -3.09192 D37 -1.08157 -0.00068 0.00000 -0.05889 -0.05903 -1.14060 D38 1.75590 -0.00129 0.00000 0.07606 0.07606 1.83196 Item Value Threshold Converged? Maximum Force 0.006225 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.179737 0.001800 NO RMS Displacement 0.031983 0.001200 NO Predicted change in Energy=-3.183975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042589 0.195203 -0.087714 2 6 0 -1.204345 -0.281011 0.416774 3 6 0 -2.234808 0.612740 0.941733 4 6 0 -1.971730 2.048327 0.891553 5 6 0 -0.703255 2.496639 0.325998 6 6 0 0.217595 1.619778 -0.136652 7 1 0 -4.125942 0.653914 1.992124 8 1 0 0.729732 -0.472508 -0.470123 9 1 0 -1.406105 -1.350343 0.465816 10 6 0 -3.455729 0.120896 1.326749 11 6 0 -2.946366 2.947081 1.227437 12 1 0 -0.526733 3.572561 0.299197 13 1 0 1.166987 1.949375 -0.552863 14 1 0 -2.848651 4.008195 1.027186 15 16 0 -4.759847 1.032929 -0.409553 16 8 0 -4.264386 2.394139 -0.293568 17 8 0 -6.048859 0.515331 -0.082536 18 1 0 -3.808823 2.712446 1.840544 19 1 0 -3.683199 -0.936315 1.287181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353132 0.000000 3 C 2.457625 1.461583 0.000000 4 C 2.848616 2.498021 1.460355 0.000000 5 C 2.429865 2.823946 2.504767 1.459407 0.000000 6 C 1.448966 2.437456 2.862048 2.456421 1.353106 7 H 4.605421 3.448411 2.163655 2.792180 4.229231 8 H 1.090209 2.136332 3.458265 3.937851 3.391621 9 H 2.134077 1.089304 2.183333 3.471619 3.913160 10 C 3.695368 2.461363 1.371421 2.471161 3.771176 11 C 4.211220 3.756645 2.457049 1.367659 2.459073 12 H 3.433750 3.914460 3.477199 2.182246 1.090636 13 H 2.180953 3.396768 3.948749 3.456541 2.137685 14 H 4.863732 4.633965 3.451553 2.151388 2.716467 15 S 4.801862 3.879542 2.894539 3.239985 4.374862 16 O 4.764584 4.126119 2.969603 2.603914 3.616079 17 O 6.014797 4.934854 3.950393 4.463396 5.715590 18 H 4.923333 4.215591 2.773833 2.171762 3.461933 19 H 4.052741 2.707720 2.148661 3.463197 4.646409 6 7 8 9 10 6 C 0.000000 7 H 4.932635 0.000000 8 H 2.179712 5.559591 0.000000 9 H 3.438166 3.707314 2.491662 0.000000 10 C 4.228652 1.084444 4.593360 2.665841 0.000000 11 C 3.692306 2.689751 5.299905 4.628210 2.873436 12 H 2.134795 4.933438 4.305013 5.003603 4.642077 13 H 1.087755 6.014172 2.462428 4.306582 5.314676 14 H 4.057206 3.716689 5.926505 5.577634 3.945805 15 S 5.019342 2.512676 5.692582 4.206405 2.355265 16 O 4.551089 2.876097 5.761081 4.771538 2.906370 17 O 6.363268 2.832143 6.861148 5.033548 2.977581 18 H 4.616847 2.088322 6.006796 4.916217 2.665482 19 H 4.876177 1.794936 4.772546 2.455854 1.082129 11 12 13 14 15 11 C 0.000000 12 H 2.665986 0.000000 13 H 4.591792 2.495882 0.000000 14 H 1.084256 2.472054 4.781281 0.000000 15 S 3.103615 4.987115 5.998981 3.816949 0.000000 16 O 2.087194 3.963597 5.455718 2.520690 1.453212 17 O 4.153902 6.323469 7.371983 4.865482 1.427025 18 H 1.083876 3.726616 5.573990 1.806225 2.964483 19 H 3.953133 5.591901 5.936099 5.021180 2.813538 16 17 18 19 16 O 0.000000 17 O 2.599769 0.000000 18 H 2.205287 3.680124 0.000000 19 H 3.732086 3.095117 3.692621 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 2.712214 -1.143647 -0.460421 2 6 0 1.564220 -1.555826 0.125398 3 6 0 0.588355 -0.603697 0.652052 4 6 0 0.890363 0.818249 0.512427 5 6 0 2.140970 1.196013 -0.138067 6 6 0 3.011075 0.267464 -0.598077 7 1 0 -1.244867 -0.447917 1.790662 8 1 0 3.444240 -1.854543 -0.844245 9 1 0 1.334066 -2.614209 0.241320 10 6 0 -0.625238 -1.035786 1.122464 11 6 0 -0.039247 1.763793 0.847488 12 1 0 2.347254 2.262931 -0.230915 13 1 0 3.947280 0.544637 -1.077563 14 1 0 0.079107 2.809449 0.586322 15 16 0 -1.988821 -0.173907 -0.593660 16 8 0 -1.448548 1.175012 -0.575041 17 8 0 -3.274093 -0.632539 -0.176364 18 1 0 -0.875874 1.588843 1.513997 19 1 0 -0.885214 -2.085844 1.150630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137154 0.6880403 0.5910783 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 337.1821106330 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002533 -0.001558 -0.002028 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363235250416E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 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 0.000740244 0.000354141 -0.000373951 2 6 -0.000789602 -0.000410896 0.000429019 3 6 -0.001052090 -0.000664033 -0.000131417 4 6 0.000649631 -0.000943935 0.000641259 5 6 -0.000792332 0.000608353 -0.000042368 6 6 0.000540973 -0.000509722 -0.000146236 7 1 0.000178079 -0.000178644 0.000699004 8 1 0.000040106 -0.000000509 0.000099466 9 1 -0.000042607 -0.000011020 -0.000108974 10 6 0.000757225 -0.000276736 -0.000501971 11 6 0.000607696 0.002716935 0.001831692 12 1 -0.000072697 0.000007363 -0.000151094 13 1 0.000054124 -0.000002002 0.000100250 14 1 -0.000195510 -0.000357670 -0.000933374 15 16 0.000106725 0.001467082 -0.002009378 16 8 -0.001221417 -0.001235594 -0.000236456 17 8 0.000428730 -0.000154705 0.000621536 18 1 0.000098999 -0.000248712 -0.000008846 19 1 -0.000036278 -0.000159696 0.000221838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716935 RMS 0.000729506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954451 RMS 0.000643470 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07882 0.00879 0.01072 0.01153 0.01246 Eigenvalues --- 0.01433 0.02079 0.02252 0.02510 0.02746 Eigenvalues --- 0.02892 0.03008 0.03564 0.03887 0.05143 Eigenvalues --- 0.06508 0.06778 0.08658 0.09259 0.09853 Eigenvalues --- 0.10949 0.11011 0.11150 0.11391 0.12921 Eigenvalues --- 0.14899 0.15239 0.15590 0.16733 0.18149 Eigenvalues --- 0.24443 0.25609 0.25943 0.26199 0.26470 Eigenvalues --- 0.26676 0.26962 0.27576 0.28073 0.28261 Eigenvalues --- 0.38160 0.39241 0.45034 0.47027 0.49058 Eigenvalues --- 0.51888 0.57888 0.65304 0.69925 0.83626 Eigenvalues --- 2.45881 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 D27 1 -0.77572 0.24895 -0.24447 -0.22746 0.17404 A28 R9 D30 R7 A27 1 -0.16286 0.15220 0.14490 0.14256 0.10481 RFO step: Lambda0=2.986818959D-05 Lambda=-1.60282958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143176 RMS(Int)= 0.00013850 Iteration 2 RMS(Cart)= 0.00015216 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55705 0.00084 0.00000 0.00300 0.00301 2.56006 R2 2.73815 -0.00014 0.00000 -0.00262 -0.00262 2.73553 R3 2.06020 -0.00001 0.00000 -0.00019 -0.00019 2.06000 R4 2.76199 0.00006 0.00000 -0.00196 -0.00195 2.76004 R5 2.05849 0.00001 0.00000 -0.00010 -0.00010 2.05838 R6 2.75967 0.00151 0.00000 -0.00182 -0.00182 2.75785 R7 2.59161 -0.00046 0.00000 0.00062 0.00062 2.59223 R8 2.75788 -0.00006 0.00000 -0.00210 -0.00210 2.75578 R9 2.58450 0.00138 0.00000 0.00778 0.00778 2.59228 R10 2.55700 0.00067 0.00000 0.00293 0.00292 2.55992 R11 2.06100 0.00000 0.00000 -0.00008 -0.00008 2.06093 R12 2.05556 0.00001 0.00000 -0.00009 -0.00009 2.05547 R13 2.04930 0.00023 0.00000 0.00127 0.00127 2.05057 R14 2.04493 0.00016 0.00000 0.00096 0.00096 2.04589 R15 2.04895 -0.00020 0.00000 -0.00025 -0.00025 2.04870 R16 3.94422 0.00160 0.00000 -0.01349 -0.01349 3.93074 R17 2.04823 -0.00003 0.00000 -0.00160 -0.00160 2.04663 R18 2.74617 -0.00130 0.00000 0.00032 0.00032 2.74649 R19 2.69669 -0.00019 0.00000 0.00094 0.00094 2.69763 A1 2.10921 0.00003 0.00000 -0.00072 -0.00073 2.10848 A2 2.12170 -0.00001 0.00000 -0.00074 -0.00073 2.12096 A3 2.05228 -0.00001 0.00000 0.00146 0.00146 2.05374 A4 2.12236 0.00015 0.00000 0.00003 0.00003 2.12239 A5 2.11916 -0.00009 0.00000 -0.00097 -0.00097 2.11819 A6 2.04152 -0.00006 0.00000 0.00094 0.00094 2.04246 A7 2.05079 -0.00027 0.00000 0.00069 0.00068 2.05147 A8 2.10504 -0.00088 0.00000 -0.00128 -0.00128 2.10376 A9 2.12067 0.00119 0.00000 0.00113 0.00113 2.12180 A10 2.06221 -0.00006 0.00000 0.00003 0.00002 2.06223 A11 2.10504 0.00131 0.00000 0.00741 0.00742 2.11245 A12 2.10913 -0.00125 0.00000 -0.00730 -0.00730 2.10183 A13 2.12344 0.00015 0.00000 0.00024 0.00023 2.12367 A14 2.04120 -0.00008 0.00000 0.00148 0.00148 2.04268 A15 2.11852 -0.00007 0.00000 -0.00173 -0.00172 2.11679 A16 2.09830 0.00000 0.00000 -0.00035 -0.00035 2.09794 A17 2.05732 0.00000 0.00000 0.00126 0.00126 2.05858 A18 2.12757 0.00000 0.00000 -0.00091 -0.00091 2.12666 A19 2.14859 -0.00017 0.00000 -0.00113 -0.00114 2.14745 A20 2.12616 0.00006 0.00000 0.00096 0.00094 2.12710 A21 1.95273 -0.00011 0.00000 -0.00322 -0.00324 1.94950 A22 2.13358 0.00045 0.00000 -0.01027 -0.01033 2.12325 A23 1.66790 0.00064 0.00000 -0.00079 -0.00085 1.66705 A24 2.16967 -0.00074 0.00000 -0.00104 -0.00105 2.16862 A25 1.75340 -0.00164 0.00000 -0.01711 -0.01721 1.73619 A26 1.96930 0.00032 0.00000 0.01260 0.01264 1.98194 A27 1.42264 0.00060 0.00000 0.01122 0.01122 1.43387 A28 2.25161 0.00024 0.00000 -0.00060 -0.00060 2.25102 A29 2.11953 0.00195 0.00000 0.01013 0.01013 2.12966 D1 -0.00988 -0.00001 0.00000 -0.00467 -0.00467 -0.01456 D2 -3.13242 0.00015 0.00000 -0.00485 -0.00485 -3.13727 D3 3.13092 -0.00014 0.00000 -0.00498 -0.00498 3.12595 D4 0.00839 0.00002 0.00000 -0.00516 -0.00516 0.00323 D5 0.00142 -0.00009 0.00000 0.00113 0.00113 0.00254 D6 -3.14060 -0.00008 0.00000 0.00101 0.00101 -3.13959 D7 -3.13942 0.00003 0.00000 0.00142 0.00142 -3.13800 D8 0.00174 0.00005 0.00000 0.00131 0.00131 0.00305 D9 0.00989 0.00011 0.00000 0.00010 0.00010 0.00999 D10 3.02932 0.00060 0.00000 0.00508 0.00508 3.03441 D11 3.13323 -0.00005 0.00000 0.00025 0.00025 3.13348 D12 -0.13052 0.00044 0.00000 0.00523 0.00523 -0.12528 D13 -0.00185 -0.00012 0.00000 0.00761 0.00761 0.00577 D14 3.01561 -0.00024 0.00000 0.00837 0.00838 3.02398 D15 -3.02012 -0.00046 0.00000 0.00276 0.00275 -3.01737 D16 -0.00267 -0.00057 0.00000 0.00351 0.00351 0.00085 D17 2.79696 -0.00079 0.00000 -0.01778 -0.01778 2.77918 D18 0.03652 -0.00003 0.00000 -0.00594 -0.00594 0.03058 D19 -0.47175 -0.00039 0.00000 -0.01264 -0.01263 -0.48438 D20 3.05100 0.00037 0.00000 -0.00079 -0.00079 3.05021 D21 -0.00631 0.00002 0.00000 -0.01139 -0.01139 -0.01770 D22 -3.14044 -0.00001 0.00000 -0.00948 -0.00948 3.13327 D23 -3.02346 -0.00005 0.00000 -0.01324 -0.01324 -3.03670 D24 0.12560 -0.00008 0.00000 -0.01133 -0.01132 0.11427 D25 -2.93855 0.00005 0.00000 0.03098 0.03095 -2.90760 D26 -1.08691 -0.00138 0.00000 0.00672 0.00675 -1.08016 D27 0.37057 -0.00023 0.00000 0.01974 0.01974 0.39031 D28 0.07555 0.00002 0.00000 0.03231 0.03228 0.10783 D29 1.92719 -0.00141 0.00000 0.00805 0.00808 1.93527 D30 -2.89852 -0.00026 0.00000 0.02107 0.02107 -2.87745 D31 0.00677 0.00008 0.00000 0.00707 0.00707 0.01384 D32 -3.13438 0.00007 0.00000 0.00719 0.00719 -3.12720 D33 3.14057 0.00011 0.00000 0.00508 0.00509 -3.13753 D34 -0.00058 0.00010 0.00000 0.00520 0.00521 0.00462 D35 1.02231 -0.00132 0.00000 -0.02395 -0.02398 0.99833 D36 -3.09192 -0.00106 0.00000 -0.03909 -0.03902 -3.13094 D37 -1.14060 -0.00051 0.00000 -0.02318 -0.02324 -1.16383 D38 1.83196 -0.00156 0.00000 0.00907 0.00907 1.84104 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.049514 0.001800 NO RMS Displacement 0.011432 0.001200 NO Predicted change in Energy=-6.583286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039595 0.195277 -0.083426 2 6 0 -1.205285 -0.281932 0.415284 3 6 0 -2.237410 0.610655 0.936062 4 6 0 -1.974930 2.045495 0.889512 5 6 0 -0.708997 2.495445 0.322428 6 6 0 0.217580 1.618935 -0.133939 7 1 0 -4.123688 0.642209 1.995900 8 1 0 0.735800 -0.472844 -0.458537 9 1 0 -1.406627 -1.351423 0.461274 10 6 0 -3.457995 0.115931 1.319616 11 6 0 -2.945082 2.953365 1.230606 12 1 0 -0.535228 3.571600 0.289362 13 1 0 1.168178 1.950960 -0.545317 14 1 0 -2.843332 4.007997 1.000985 15 16 0 -4.760224 1.039696 -0.408887 16 8 0 -4.272380 2.401998 -0.273025 17 8 0 -6.045866 0.509981 -0.085847 18 1 0 -3.796674 2.727734 1.860555 19 1 0 -3.685298 -0.941704 1.276677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354723 0.000000 3 C 2.458106 1.460549 0.000000 4 C 2.848760 2.496831 1.459393 0.000000 5 C 2.429730 2.822897 2.503003 1.458295 0.000000 6 C 1.447582 2.437107 2.861557 2.456930 1.354653 7 H 4.604689 3.445208 2.163861 2.794721 4.230260 8 H 1.090106 2.137247 3.458158 3.937934 3.392357 9 H 2.134890 1.089249 2.182974 3.470649 3.912079 10 C 3.695981 2.459840 1.371748 2.471373 3.770074 11 C 4.216110 3.762817 2.464923 1.371775 2.456533 12 H 3.432809 3.913380 3.476038 2.182182 1.090596 13 H 2.180478 3.397336 3.948283 3.456415 2.138512 14 H 4.855278 4.629227 3.451563 2.148945 2.702524 15 S 4.806590 3.881179 2.890943 3.233471 4.366517 16 O 4.777241 4.133319 2.968485 2.599397 3.614000 17 O 6.014510 4.930465 3.944460 4.458884 5.708846 18 H 4.930319 4.226370 2.787116 2.174196 3.457390 19 H 4.053857 2.706984 2.149934 3.463901 4.645745 6 7 8 9 10 6 C 0.000000 7 H 4.933235 0.000000 8 H 2.179325 5.557178 0.000000 9 H 3.437347 3.702980 2.491575 0.000000 10 C 4.228675 1.085115 4.593082 2.664205 0.000000 11 C 3.693929 2.704853 5.304810 4.635722 2.884794 12 H 2.135136 4.936663 4.304927 5.002504 4.641728 13 H 1.087709 6.014521 2.463597 4.306807 5.314770 14 H 4.045349 3.736001 5.917629 5.574836 3.953166 15 S 5.018929 2.519161 5.700572 4.209661 2.353054 16 O 4.559855 2.875237 5.777630 4.779112 2.902728 17 O 6.361041 2.836533 6.862641 5.028589 2.971141 18 H 4.617540 2.115342 6.013752 4.930501 2.688650 19 H 4.876388 1.793947 4.772516 2.454607 1.082636 11 12 13 14 15 11 C 0.000000 12 H 2.659990 0.000000 13 H 4.591038 2.494947 0.000000 14 H 1.084126 2.454423 4.765990 0.000000 15 S 3.105609 4.974805 5.999581 3.804343 0.000000 16 O 2.080056 3.956078 5.466009 2.498903 1.453382 17 O 4.161494 6.315174 7.370887 4.865547 1.427525 18 H 1.083031 3.717228 5.571478 1.812953 2.988021 19 H 3.965048 5.591748 5.936615 5.028365 2.814700 16 17 18 19 16 O 0.000000 17 O 2.600003 0.000000 18 H 2.210105 3.710226 0.000000 19 H 3.731834 3.088064 3.717269 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 2.717908 -1.141705 -0.455295 2 6 0 1.566040 -1.555796 0.125225 3 6 0 0.586985 -0.605591 0.646538 4 6 0 0.886847 0.816029 0.509033 5 6 0 2.134568 1.196208 -0.143104 6 6 0 3.011960 0.268706 -0.595882 7 1 0 -1.241627 -0.459998 1.794263 8 1 0 3.454318 -1.852261 -0.830985 9 1 0 1.337416 -2.614659 0.239259 10 6 0 -0.626003 -1.041587 1.115856 11 6 0 -0.039001 1.770054 0.847274 12 1 0 2.336506 2.263255 -0.243261 13 1 0 3.949450 0.549117 -1.070848 14 1 0 0.080491 2.807402 0.555795 15 16 0 -1.987644 -0.171293 -0.594519 16 8 0 -1.455597 1.180687 -0.557195 17 8 0 -3.269622 -0.643428 -0.180455 18 1 0 -0.863613 1.604394 1.529571 19 1 0 -0.884713 -2.092537 1.141828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123813 0.6888449 0.5906290 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 337.1725943209 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000550 -0.000002 -0.000493 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368835444982E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 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 -0.000505747 -0.000414669 0.000252331 2 6 0.000584832 -0.000064984 -0.000519172 3 6 -0.000695909 0.000093945 0.000624261 4 6 -0.000887093 0.000805936 0.001358715 5 6 0.000412902 -0.000305046 -0.000769989 6 6 -0.000179744 0.000612079 0.000250868 7 1 0.000219894 -0.000135493 0.000117606 8 1 0.000010128 -0.000003967 0.000026834 9 1 -0.000003662 0.000006765 -0.000020601 10 6 -0.000363602 0.000062388 -0.000268356 11 6 0.001872573 -0.000762971 -0.000820539 12 1 -0.000024257 0.000003546 -0.000061170 13 1 -0.000000441 -0.000003022 0.000026214 14 1 -0.000506776 0.000021971 0.000180831 15 16 -0.000144939 0.000395117 -0.000927152 16 8 -0.000390308 -0.000233096 0.000131987 17 8 0.000607004 -0.000024887 0.000474161 18 1 -0.000092883 -0.000154500 -0.000109716 19 1 0.000088028 0.000100887 0.000052887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872573 RMS 0.000493214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001719049 RMS 0.000373337 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07597 0.00710 0.01054 0.01168 0.01251 Eigenvalues --- 0.01505 0.02061 0.02243 0.02492 0.02711 Eigenvalues --- 0.02851 0.03006 0.03558 0.03974 0.05174 Eigenvalues --- 0.06491 0.06940 0.08660 0.09248 0.09899 Eigenvalues --- 0.10949 0.11006 0.11151 0.11356 0.12921 Eigenvalues --- 0.14923 0.15250 0.15591 0.16745 0.18218 Eigenvalues --- 0.24480 0.25617 0.25961 0.26213 0.26480 Eigenvalues --- 0.26703 0.26965 0.27578 0.28073 0.28273 Eigenvalues --- 0.38155 0.39244 0.45035 0.47028 0.49051 Eigenvalues --- 0.51906 0.57890 0.65277 0.69871 0.83637 Eigenvalues --- 2.46249 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 A28 1 -0.76953 0.24907 -0.24564 -0.22138 -0.16641 D27 R9 R7 D30 D38 1 0.15994 0.15027 0.14152 0.12677 -0.11167 RFO step: Lambda0=3.499475412D-06 Lambda=-4.99483170D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00634617 RMS(Int)= 0.00003183 Iteration 2 RMS(Cart)= 0.00004292 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56006 -0.00041 0.00000 -0.00155 -0.00155 2.55851 R2 2.73553 0.00038 0.00000 0.00130 0.00130 2.73684 R3 2.06000 0.00000 0.00000 0.00007 0.00007 2.06007 R4 2.76004 0.00033 0.00000 0.00165 0.00165 2.76169 R5 2.05838 -0.00001 0.00000 0.00002 0.00002 2.05841 R6 2.75785 0.00009 0.00000 -0.00035 -0.00035 2.75750 R7 2.59223 0.00001 0.00000 -0.00079 -0.00079 2.59143 R8 2.75578 0.00024 0.00000 0.00134 0.00134 2.75712 R9 2.59228 -0.00172 0.00000 -0.00351 -0.00351 2.58877 R10 2.55992 -0.00048 0.00000 -0.00147 -0.00147 2.55845 R11 2.06093 0.00000 0.00000 0.00010 0.00010 2.06103 R12 2.05547 -0.00001 0.00000 -0.00007 -0.00007 2.05540 R13 2.05057 -0.00013 0.00000 -0.00035 -0.00035 2.05022 R14 2.04589 -0.00012 0.00000 -0.00024 -0.00024 2.04565 R15 2.04870 -0.00006 0.00000 -0.00019 -0.00019 2.04851 R16 3.93074 0.00015 0.00000 -0.00850 -0.00850 3.92223 R17 2.04663 0.00004 0.00000 0.00146 0.00146 2.04809 R18 2.74649 -0.00046 0.00000 0.00034 0.00034 2.74684 R19 2.69763 -0.00043 0.00000 -0.00039 -0.00039 2.69724 A1 2.10848 0.00015 0.00000 0.00011 0.00010 2.10858 A2 2.12096 -0.00008 0.00000 0.00044 0.00045 2.12141 A3 2.05374 -0.00007 0.00000 -0.00055 -0.00055 2.05320 A4 2.12239 -0.00002 0.00000 0.00023 0.00022 2.12262 A5 2.11819 0.00001 0.00000 0.00043 0.00043 2.11862 A6 2.04246 0.00001 0.00000 -0.00068 -0.00068 2.04178 A7 2.05147 -0.00024 0.00000 -0.00039 -0.00039 2.05108 A8 2.10376 0.00010 0.00000 -0.00104 -0.00104 2.10272 A9 2.12180 0.00013 0.00000 0.00137 0.00137 2.12317 A10 2.06223 0.00021 0.00000 -0.00029 -0.00030 2.06192 A11 2.11245 -0.00095 0.00000 -0.00156 -0.00156 2.11089 A12 2.10183 0.00072 0.00000 0.00112 0.00112 2.10295 A13 2.12367 -0.00012 0.00000 0.00039 0.00038 2.12405 A14 2.04268 0.00007 0.00000 -0.00085 -0.00085 2.04184 A15 2.11679 0.00006 0.00000 0.00045 0.00045 2.11725 A16 2.09794 0.00001 0.00000 -0.00025 -0.00026 2.09768 A17 2.05858 -0.00001 0.00000 -0.00038 -0.00038 2.05820 A18 2.12666 -0.00001 0.00000 0.00064 0.00064 2.12730 A19 2.14745 -0.00007 0.00000 -0.00009 -0.00009 2.14735 A20 2.12710 -0.00005 0.00000 -0.00042 -0.00042 2.12668 A21 1.94950 0.00004 0.00000 -0.00039 -0.00039 1.94911 A22 2.12325 0.00106 0.00000 0.00668 0.00669 2.12994 A23 1.66705 -0.00016 0.00000 0.00934 0.00933 1.67639 A24 2.16862 -0.00083 0.00000 -0.00267 -0.00268 2.16594 A25 1.73619 -0.00027 0.00000 -0.00739 -0.00742 1.72877 A26 1.98194 -0.00021 0.00000 -0.00459 -0.00459 1.97735 A27 1.43387 0.00011 0.00000 -0.00012 -0.00011 1.43376 A28 2.25102 0.00016 0.00000 -0.00030 -0.00030 2.25071 A29 2.12966 -0.00051 0.00000 0.00009 0.00009 2.12975 D1 -0.01456 -0.00010 0.00000 -0.00612 -0.00613 -0.02068 D2 -3.13727 -0.00002 0.00000 -0.00480 -0.00480 3.14112 D3 3.12595 -0.00008 0.00000 -0.00477 -0.00477 3.12118 D4 0.00323 0.00000 0.00000 -0.00344 -0.00344 -0.00021 D5 0.00254 -0.00002 0.00000 0.00142 0.00142 0.00396 D6 -3.13959 0.00005 0.00000 0.00342 0.00342 -3.13617 D7 -3.13800 -0.00004 0.00000 0.00012 0.00012 -3.13788 D8 0.00305 0.00002 0.00000 0.00212 0.00212 0.00517 D9 0.00999 0.00010 0.00000 0.00174 0.00174 0.01173 D10 3.03441 0.00007 0.00000 0.00126 0.00126 3.03567 D11 3.13348 0.00002 0.00000 0.00048 0.00048 3.13396 D12 -0.12528 0.00000 0.00000 0.00000 0.00000 -0.12528 D13 0.00577 0.00001 0.00000 0.00688 0.00688 0.01265 D14 3.02398 -0.00011 0.00000 0.00025 0.00025 3.02423 D15 -3.01737 0.00004 0.00000 0.00754 0.00754 -3.00983 D16 0.00085 -0.00008 0.00000 0.00091 0.00091 0.00175 D17 2.77918 -0.00019 0.00000 -0.00639 -0.00639 2.77278 D18 0.03058 0.00009 0.00000 -0.00342 -0.00342 0.02716 D19 -0.48438 -0.00024 0.00000 -0.00702 -0.00702 -0.49140 D20 3.05021 0.00004 0.00000 -0.00405 -0.00405 3.04616 D21 -0.01770 -0.00013 0.00000 -0.01175 -0.01176 -0.02946 D22 3.13327 -0.00011 0.00000 -0.01059 -0.01059 3.12267 D23 -3.03670 0.00011 0.00000 -0.00496 -0.00496 -3.04166 D24 0.11427 0.00014 0.00000 -0.00380 -0.00380 0.11047 D25 -2.90760 0.00002 0.00000 0.00389 0.00388 -2.90372 D26 -1.08016 -0.00013 0.00000 0.00293 0.00295 -1.07721 D27 0.39031 -0.00013 0.00000 0.00901 0.00900 0.39931 D28 0.10783 -0.00015 0.00000 -0.00300 -0.00301 0.10482 D29 1.93527 -0.00029 0.00000 -0.00396 -0.00394 1.93133 D30 -2.87745 -0.00029 0.00000 0.00212 0.00211 -2.87534 D31 0.01384 0.00014 0.00000 0.00769 0.00769 0.02153 D32 -3.12720 0.00007 0.00000 0.00561 0.00561 -3.12158 D33 -3.13753 0.00011 0.00000 0.00648 0.00648 -3.13105 D34 0.00462 0.00004 0.00000 0.00439 0.00439 0.00902 D35 0.99833 -0.00123 0.00000 -0.01410 -0.01408 0.98425 D36 -3.13094 -0.00023 0.00000 -0.00637 -0.00638 -3.13732 D37 -1.16383 -0.00041 0.00000 -0.01046 -0.01046 -1.17430 D38 1.84104 -0.00134 0.00000 0.00370 0.00370 1.84474 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.026169 0.001800 NO RMS Displacement 0.006347 0.001200 NO Predicted change in Energy=-2.326151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037311 0.193913 -0.078416 2 6 0 -1.204376 -0.282187 0.415896 3 6 0 -2.237554 0.611274 0.935537 4 6 0 -1.973704 2.045702 0.889897 5 6 0 -0.709365 2.494889 0.316858 6 6 0 0.219157 1.618251 -0.132949 7 1 0 -4.123166 0.638626 1.995470 8 1 0 0.740320 -0.474498 -0.448451 9 1 0 -1.407258 -1.351441 0.460912 10 6 0 -3.458509 0.115978 1.315656 11 6 0 -2.943584 2.951519 1.229747 12 1 0 -0.539411 3.571421 0.275514 13 1 0 1.170294 1.949206 -0.543843 14 1 0 -2.850120 4.007027 1.001103 15 16 0 -4.762017 1.047574 -0.410026 16 8 0 -4.280381 2.411141 -0.263205 17 8 0 -6.042535 0.508115 -0.083690 18 1 0 -3.791447 2.724128 1.865394 19 1 0 -3.686086 -0.941262 1.267879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353904 0.000000 3 C 2.458325 1.461423 0.000000 4 C 2.848924 2.497120 1.459206 0.000000 5 C 2.429484 2.822587 2.503224 1.459006 0.000000 6 C 1.448271 2.437076 2.862009 2.457146 1.353874 7 H 4.603583 3.444167 2.163270 2.796844 4.232905 8 H 1.090142 2.136802 3.458621 3.938084 3.391835 9 H 2.134420 1.089262 2.183326 3.470658 3.911785 10 C 3.695146 2.459516 1.371328 2.471791 3.770227 11 C 4.214512 3.760858 2.462069 1.369916 2.456342 12 H 3.432919 3.913078 3.475887 2.182311 1.090648 13 H 2.180823 3.396951 3.948678 3.456826 2.138152 14 H 4.859742 4.631231 3.451184 2.151109 2.708797 15 S 4.812645 3.886801 2.893753 3.234308 4.364295 16 O 4.791022 4.144514 2.974835 2.604601 3.618790 17 O 6.013440 4.927671 3.940475 4.457289 5.705297 18 H 4.926857 4.222784 2.782690 2.171646 3.456840 19 H 4.051504 2.705391 2.149201 3.463679 4.644615 6 7 8 9 10 6 C 0.000000 7 H 4.934126 0.000000 8 H 2.179621 5.555654 0.000000 9 H 3.437582 3.700188 2.491598 0.000000 10 C 4.228535 1.084932 4.592483 2.662994 0.000000 11 C 3.692896 2.706884 5.303309 4.633236 2.883197 12 H 2.134746 4.939922 4.304799 5.002210 4.641456 13 H 1.087671 6.015517 2.463396 4.306690 5.314535 14 H 4.051270 3.735711 5.922544 5.575557 3.950867 15 S 5.021408 2.522257 5.709106 4.215236 2.354778 16 O 4.570720 2.875437 5.793847 4.789176 2.904488 17 O 6.359529 2.832652 6.863359 5.023975 2.964646 18 H 4.615331 2.115721 6.010157 4.926174 2.686169 19 H 4.874869 1.793453 4.770401 2.452040 1.082511 11 12 13 14 15 11 C 0.000000 12 H 2.659866 0.000000 13 H 4.590670 2.495199 0.000000 14 H 1.084025 2.460814 4.773386 0.000000 15 S 3.101703 4.966908 6.001930 3.795392 0.000000 16 O 2.075557 3.953646 5.477408 2.488166 1.453563 17 O 4.159186 6.308505 7.369761 4.859081 1.427318 18 H 1.083801 3.717709 5.569901 1.810781 2.988374 19 H 3.963144 5.590229 5.934777 5.025493 2.815752 16 17 18 19 16 O 0.000000 17 O 2.599792 0.000000 18 H 2.206343 3.711743 0.000000 19 H 3.733097 3.079007 3.715267 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 2.722874 -1.138613 -0.452475 2 6 0 1.570194 -1.554970 0.122877 3 6 0 0.588182 -0.606680 0.644565 4 6 0 0.886719 0.815338 0.510323 5 6 0 2.131846 1.197986 -0.146896 6 6 0 3.013329 0.273087 -0.594694 7 1 0 -1.240239 -0.470736 1.792665 8 1 0 3.463162 -1.847212 -0.824321 9 1 0 1.342019 -2.614230 0.234215 10 6 0 -0.624559 -1.046533 1.109676 11 6 0 -0.040838 1.764891 0.848934 12 1 0 2.327520 2.265645 -0.253343 13 1 0 3.950850 0.555038 -1.068600 14 1 0 0.068479 2.804114 0.560531 15 16 0 -1.988667 -0.168009 -0.596895 16 8 0 -1.464840 1.186935 -0.546101 17 8 0 -3.264738 -0.653007 -0.180176 18 1 0 -0.861218 1.594932 1.536477 19 1 0 -0.881753 -2.097869 1.129038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0128977 0.6886586 0.5901020 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 337.1682539573 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001295 -0.000083 -0.000689 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371241603114E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 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 0.000239378 0.000154069 -0.000039512 2 6 -0.000296470 -0.000084635 -0.000034756 3 6 0.000114446 -0.000266114 0.000239107 4 6 0.000488071 -0.000194446 -0.000086573 5 6 -0.000284545 0.000156954 -0.000117959 6 6 0.000168640 -0.000198674 -0.000048104 7 1 0.000041798 -0.000014133 -0.000005180 8 1 -0.000009390 0.000004629 -0.000022896 9 1 0.000012790 -0.000005327 0.000022322 10 6 -0.000501528 0.000001627 -0.000108161 11 6 -0.000056691 0.000695618 0.000466476 12 1 0.000013929 -0.000002929 0.000050085 13 1 -0.000008545 -0.000000794 -0.000029648 14 1 -0.000076488 -0.000029287 0.000008423 15 16 0.000032870 0.000308246 -0.000525273 16 8 -0.000151533 -0.000314261 -0.000065076 17 8 0.000320906 -0.000074858 0.000368041 18 1 -0.000078682 -0.000138967 -0.000145412 19 1 0.000031044 0.000003283 0.000074097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695618 RMS 0.000212338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000963419 RMS 0.000240773 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07286 0.00812 0.01126 0.01163 0.01249 Eigenvalues --- 0.01500 0.02011 0.02237 0.02417 0.02605 Eigenvalues --- 0.02824 0.03002 0.03594 0.03975 0.05207 Eigenvalues --- 0.06496 0.06996 0.08704 0.09235 0.09908 Eigenvalues --- 0.10948 0.10983 0.11152 0.11289 0.12915 Eigenvalues --- 0.14885 0.15243 0.15593 0.16753 0.17919 Eigenvalues --- 0.24469 0.25624 0.25963 0.26232 0.26511 Eigenvalues --- 0.26750 0.26961 0.27577 0.28073 0.28312 Eigenvalues --- 0.38197 0.39261 0.45033 0.47028 0.49046 Eigenvalues --- 0.51948 0.57890 0.65159 0.69819 0.83652 Eigenvalues --- 2.46219 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 A28 1 -0.78001 0.24745 -0.23812 -0.21233 -0.16462 D27 R9 R7 D30 D38 1 0.15630 0.15222 0.14017 0.12673 -0.11728 RFO step: Lambda0=4.541410339D-08 Lambda=-1.24995783D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240794 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55851 0.00032 0.00000 0.00081 0.00081 2.55932 R2 2.73684 0.00003 0.00000 -0.00060 -0.00060 2.73623 R3 2.06007 0.00000 0.00000 -0.00001 -0.00001 2.06006 R4 2.76169 -0.00003 0.00000 -0.00061 -0.00061 2.76108 R5 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R6 2.75750 0.00025 0.00000 0.00057 0.00057 2.75807 R7 2.59143 0.00037 0.00000 0.00073 0.00073 2.59216 R8 2.75712 -0.00010 0.00000 -0.00046 -0.00046 2.75666 R9 2.58877 0.00033 0.00000 0.00139 0.00139 2.59016 R10 2.55845 0.00025 0.00000 0.00073 0.00073 2.55918 R11 2.06103 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R13 2.05022 -0.00004 0.00000 0.00008 0.00008 2.05030 R14 2.04565 -0.00001 0.00000 0.00012 0.00012 2.04577 R15 2.04851 -0.00004 0.00000 -0.00036 -0.00036 2.04815 R16 3.92223 0.00005 0.00000 0.00377 0.00377 3.92601 R17 2.04809 0.00001 0.00000 -0.00002 -0.00002 2.04807 R18 2.74684 -0.00032 0.00000 -0.00035 -0.00035 2.74648 R19 2.69724 -0.00018 0.00000 0.00041 0.00041 2.69765 A1 2.10858 0.00007 0.00000 0.00003 0.00003 2.10861 A2 2.12141 -0.00003 0.00000 -0.00025 -0.00025 2.12116 A3 2.05320 -0.00004 0.00000 0.00022 0.00022 2.05342 A4 2.12262 -0.00006 0.00000 -0.00006 -0.00006 2.12256 A5 2.11862 0.00003 0.00000 -0.00024 -0.00024 2.11838 A6 2.04178 0.00003 0.00000 0.00029 0.00029 2.04207 A7 2.05108 -0.00009 0.00000 0.00005 0.00005 2.05113 A8 2.10272 0.00020 0.00000 0.00001 0.00001 2.10274 A9 2.12317 -0.00012 0.00000 -0.00027 -0.00027 2.12290 A10 2.06192 0.00020 0.00000 -0.00009 -0.00009 2.06183 A11 2.11089 -0.00068 0.00000 0.00037 0.00037 2.11126 A12 2.10295 0.00047 0.00000 -0.00077 -0.00077 2.10218 A13 2.12405 -0.00013 0.00000 0.00002 0.00001 2.12407 A14 2.04184 0.00006 0.00000 0.00017 0.00017 2.04201 A15 2.11725 0.00007 0.00000 -0.00019 -0.00019 2.11705 A16 2.09768 0.00000 0.00000 -0.00009 -0.00009 2.09759 A17 2.05820 0.00000 0.00000 0.00026 0.00026 2.05846 A18 2.12730 0.00000 0.00000 -0.00017 -0.00017 2.12713 A19 2.14735 -0.00003 0.00000 -0.00041 -0.00041 2.14695 A20 2.12668 0.00000 0.00000 -0.00039 -0.00040 2.12628 A21 1.94911 0.00000 0.00000 -0.00043 -0.00043 1.94867 A22 2.12994 0.00048 0.00000 0.00025 0.00025 2.13019 A23 1.67639 -0.00079 0.00000 -0.00043 -0.00043 1.67595 A24 2.16594 -0.00044 0.00000 -0.00096 -0.00096 2.16498 A25 1.72877 0.00028 0.00000 -0.00202 -0.00202 1.72675 A26 1.97735 0.00001 0.00000 0.00117 0.00117 1.97852 A27 1.43376 0.00020 0.00000 -0.00070 -0.00070 1.43306 A28 2.25071 0.00013 0.00000 -0.00100 -0.00100 2.24971 A29 2.12975 -0.00080 0.00000 -0.00092 -0.00092 2.12883 D1 -0.02068 -0.00003 0.00000 -0.00239 -0.00239 -0.02307 D2 3.14112 -0.00002 0.00000 -0.00212 -0.00212 3.13900 D3 3.12118 0.00000 0.00000 -0.00133 -0.00133 3.11985 D4 -0.00021 0.00001 0.00000 -0.00106 -0.00106 -0.00127 D5 0.00396 0.00001 0.00000 0.00149 0.00149 0.00546 D6 -3.13617 0.00003 0.00000 0.00282 0.00282 -3.13335 D7 -3.13788 -0.00003 0.00000 0.00047 0.00047 -3.13741 D8 0.00517 0.00000 0.00000 0.00179 0.00179 0.00696 D9 0.01173 0.00002 0.00000 -0.00058 -0.00058 0.01115 D10 3.03567 -0.00006 0.00000 -0.00247 -0.00247 3.03320 D11 3.13396 0.00001 0.00000 -0.00084 -0.00084 3.13312 D12 -0.12528 -0.00007 0.00000 -0.00273 -0.00273 -0.12801 D13 0.01265 0.00002 0.00000 0.00427 0.00427 0.01692 D14 3.02423 -0.00004 0.00000 0.00003 0.00002 3.02426 D15 -3.00983 0.00007 0.00000 0.00617 0.00617 -3.00366 D16 0.00175 0.00002 0.00000 0.00192 0.00192 0.00367 D17 2.77278 0.00002 0.00000 -0.00203 -0.00203 2.77076 D18 0.02716 0.00011 0.00000 0.00196 0.00196 0.02913 D19 -0.49140 -0.00006 0.00000 -0.00398 -0.00398 -0.49538 D20 3.04616 0.00003 0.00000 0.00002 0.00001 3.04618 D21 -0.02946 -0.00004 0.00000 -0.00532 -0.00532 -0.03478 D22 3.12267 -0.00003 0.00000 -0.00472 -0.00472 3.11795 D23 -3.04166 0.00010 0.00000 -0.00118 -0.00118 -3.04284 D24 0.11047 0.00011 0.00000 -0.00058 -0.00058 0.10989 D25 -2.90372 0.00015 0.00000 0.00306 0.00306 -2.90066 D26 -1.07721 0.00009 0.00000 0.00040 0.00040 -1.07681 D27 0.39931 -0.00021 0.00000 -0.00077 -0.00077 0.39853 D28 0.10482 0.00008 0.00000 -0.00123 -0.00123 0.10359 D29 1.93133 0.00002 0.00000 -0.00390 -0.00390 1.92743 D30 -2.87534 -0.00029 0.00000 -0.00507 -0.00507 -2.88041 D31 0.02153 0.00003 0.00000 0.00246 0.00246 0.02399 D32 -3.12158 0.00000 0.00000 0.00108 0.00108 -3.12050 D33 -3.13105 0.00001 0.00000 0.00184 0.00184 -3.12921 D34 0.00902 -0.00002 0.00000 0.00046 0.00046 0.00948 D35 0.98425 -0.00063 0.00000 -0.00121 -0.00121 0.98303 D36 -3.13732 -0.00028 0.00000 -0.00154 -0.00154 -3.13886 D37 -1.17430 -0.00027 0.00000 -0.00026 -0.00026 -1.17456 D38 1.84474 -0.00096 0.00000 -0.00593 -0.00593 1.83881 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.008798 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-6.227119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036701 0.193859 -0.076823 2 6 0 -1.204496 -0.282400 0.416788 3 6 0 -2.237480 0.610883 0.936218 4 6 0 -1.972930 2.045537 0.892123 5 6 0 -0.710432 2.494799 0.315716 6 6 0 0.218885 1.617959 -0.133211 7 1 0 -4.124491 0.637402 1.993985 8 1 0 0.741319 -0.474786 -0.445608 9 1 0 -1.407291 -1.351682 0.461267 10 6 0 -3.460119 0.116014 1.312861 11 6 0 -2.942915 2.952318 1.232077 12 1 0 -0.541711 3.571403 0.271356 13 1 0 1.169190 1.949247 -0.545746 14 1 0 -2.849966 4.007376 1.002047 15 16 0 -4.760049 1.048679 -0.411231 16 8 0 -4.279922 2.412498 -0.263661 17 8 0 -6.038602 0.507565 -0.079034 18 1 0 -3.791508 2.723905 1.866363 19 1 0 -3.687833 -0.941200 1.263796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354334 0.000000 3 C 2.458372 1.461102 0.000000 4 C 2.848956 2.497144 1.459508 0.000000 5 C 2.429470 2.822614 2.503206 1.458761 0.000000 6 C 1.447951 2.437185 2.862099 2.457272 1.354258 7 H 4.603804 3.443830 2.163420 2.797527 4.233476 8 H 1.090139 2.137038 3.458520 3.938108 3.391995 9 H 2.134656 1.089251 2.183220 3.470833 3.911804 10 C 3.695548 2.459577 1.371714 2.472207 3.770106 11 C 4.215258 3.761675 2.463227 1.370653 2.456221 12 H 3.432793 3.913084 3.475968 2.182202 1.090646 13 H 2.180699 3.397220 3.948777 3.456828 2.138393 14 H 4.860178 4.631660 3.451903 2.151763 2.708605 15 S 4.811712 3.885788 2.893206 3.234269 4.361091 16 O 4.791888 4.145326 2.976087 2.606283 3.617141 17 O 6.010094 4.923257 3.935726 4.454008 5.700379 18 H 4.927036 4.222768 2.782990 2.171762 3.456881 19 H 4.051715 2.705256 2.149371 3.464049 4.644337 6 7 8 9 10 6 C 0.000000 7 H 4.934711 0.000000 8 H 2.179474 5.555599 0.000000 9 H 3.437531 3.699846 2.491564 0.000000 10 C 4.228715 1.084973 4.592748 2.663352 0.000000 11 C 3.693441 2.708405 5.304078 4.634296 2.884206 12 H 2.134977 4.940863 4.304863 5.002205 4.641287 13 H 1.087666 6.016164 2.463541 4.306792 5.314665 14 H 4.051662 3.736988 5.923073 5.576132 3.951150 15 S 5.019080 2.521537 5.708518 4.214733 2.352058 16 O 4.570292 2.876124 5.795030 4.790258 2.903676 17 O 6.355474 2.824551 6.860518 5.019737 2.956224 18 H 4.615697 2.116757 6.010270 4.926377 2.686499 19 H 4.874769 1.793274 4.770429 2.452228 1.082573 11 12 13 14 15 11 C 0.000000 12 H 2.659329 0.000000 13 H 4.590884 2.495241 0.000000 14 H 1.083836 2.460085 4.773382 0.000000 15 S 3.102625 4.962301 5.998750 3.794688 0.000000 16 O 2.077553 3.950129 5.476038 2.488057 1.453376 17 O 4.156814 6.302831 7.365360 4.856419 1.427534 18 H 1.083790 3.717994 5.570178 1.811309 2.988627 19 H 3.964264 5.589867 5.934628 5.025827 2.813358 16 17 18 19 16 O 0.000000 17 O 2.599194 0.000000 18 H 2.207379 3.707582 0.000000 19 H 3.732424 3.070542 3.715754 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 2.723278 -1.138045 -0.450959 2 6 0 1.569815 -1.555014 0.123391 3 6 0 0.587645 -0.607302 0.644930 4 6 0 0.886645 0.815112 0.512632 5 6 0 2.129806 1.198198 -0.147504 6 6 0 3.012438 0.273457 -0.594527 7 1 0 -1.242570 -0.473019 1.790647 8 1 0 3.464259 -1.846542 -0.821608 9 1 0 1.341935 -2.614417 0.233855 10 6 0 -0.626928 -1.047280 1.106268 11 6 0 -0.041287 1.765316 0.851373 12 1 0 2.323860 2.265886 -0.256571 13 1 0 3.949081 0.556038 -1.069779 14 1 0 0.067239 2.804139 0.561943 15 16 0 -1.987225 -0.167575 -0.598985 16 8 0 -1.465202 1.187815 -0.546906 17 8 0 -3.261049 -0.654406 -0.176820 18 1 0 -0.862589 1.593901 1.537435 19 1 0 -0.884071 -2.098720 1.124010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118133 0.6892722 0.5905115 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 337.1930581503 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000107 -0.000089 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372015590398E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9999 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 -0.000126323 -0.000089994 0.000075726 2 6 0.000144865 0.000019543 -0.000128874 3 6 -0.000154576 0.000042973 0.000229332 4 6 -0.000258549 0.000101608 -0.000196565 5 6 0.000131320 -0.000064887 -0.000050162 6 6 -0.000091825 0.000135295 0.000015383 7 1 0.000017633 0.000009339 -0.000023965 8 1 -0.000015958 0.000000130 -0.000029014 9 1 0.000019429 -0.000000538 0.000040307 10 6 -0.000131648 0.000087639 -0.000015617 11 6 0.000277637 -0.000111119 0.000091148 12 1 0.000033673 -0.000005575 0.000071083 13 1 -0.000012849 0.000002627 -0.000022474 14 1 -0.000026192 0.000016222 0.000082451 15 16 -0.000100546 -0.000025446 -0.000405401 16 8 0.000072499 -0.000027859 0.000058784 17 8 0.000237572 -0.000035472 0.000242300 18 1 -0.000031491 -0.000068123 -0.000077699 19 1 0.000015328 0.000013637 0.000043257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405401 RMS 0.000116191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000652206 RMS 0.000178241 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07145 0.00857 0.01065 0.01219 0.01247 Eigenvalues --- 0.01543 0.02079 0.02271 0.02417 0.02557 Eigenvalues --- 0.02846 0.03008 0.03601 0.04088 0.05219 Eigenvalues --- 0.06541 0.07043 0.08673 0.09224 0.09946 Eigenvalues --- 0.10919 0.10954 0.11153 0.11200 0.12911 Eigenvalues --- 0.14829 0.15237 0.15594 0.16725 0.17588 Eigenvalues --- 0.24520 0.25632 0.25967 0.26242 0.26502 Eigenvalues --- 0.26842 0.26957 0.27578 0.28073 0.28329 Eigenvalues --- 0.38229 0.39308 0.45042 0.47029 0.49042 Eigenvalues --- 0.51963 0.57891 0.65012 0.69782 0.83777 Eigenvalues --- 2.45782 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 A28 1 -0.78501 0.24685 -0.23277 -0.20645 -0.16359 R9 D27 R7 D30 D38 1 0.15525 0.15328 0.13985 0.12665 -0.11970 RFO step: Lambda0=2.730274264D-09 Lambda=-6.28805056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234570 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55932 -0.00009 0.00000 -0.00045 -0.00045 2.55887 R2 2.73623 0.00012 0.00000 0.00037 0.00037 2.73660 R3 2.06006 0.00000 0.00000 0.00003 0.00003 2.06010 R4 2.76108 0.00004 0.00000 0.00028 0.00028 2.76137 R5 2.05839 0.00000 0.00000 0.00002 0.00002 2.05841 R6 2.75807 -0.00015 0.00000 -0.00031 -0.00031 2.75776 R7 2.59216 0.00005 0.00000 -0.00005 -0.00005 2.59211 R8 2.75666 -0.00001 0.00000 0.00042 0.00042 2.75708 R9 2.59016 -0.00047 0.00000 -0.00073 -0.00073 2.58943 R10 2.55918 -0.00012 0.00000 -0.00049 -0.00049 2.55869 R11 2.06102 0.00000 0.00000 0.00001 0.00001 2.06103 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05030 -0.00002 0.00000 0.00023 0.00023 2.05053 R14 2.04577 -0.00002 0.00000 0.00011 0.00011 2.04588 R15 2.04815 0.00000 0.00000 -0.00006 -0.00006 2.04809 R16 3.92601 -0.00004 0.00000 0.00308 0.00308 3.92909 R17 2.04807 -0.00001 0.00000 0.00012 0.00012 2.04819 R18 2.74648 0.00003 0.00000 0.00077 0.00077 2.74726 R19 2.69765 -0.00014 0.00000 0.00038 0.00038 2.69803 A1 2.10861 0.00005 0.00000 0.00010 0.00010 2.10871 A2 2.12116 -0.00003 0.00000 0.00007 0.00007 2.12122 A3 2.05342 -0.00002 0.00000 -0.00016 -0.00016 2.05325 A4 2.12256 -0.00005 0.00000 -0.00001 -0.00001 2.12255 A5 2.11838 0.00002 0.00000 0.00015 0.00015 2.11853 A6 2.04207 0.00002 0.00000 -0.00015 -0.00015 2.04192 A7 2.05113 -0.00007 0.00000 -0.00010 -0.00010 2.05103 A8 2.10274 0.00023 0.00000 0.00026 0.00026 2.10300 A9 2.12290 -0.00016 0.00000 -0.00032 -0.00032 2.12258 A10 2.06183 0.00018 0.00000 0.00008 0.00008 2.06191 A11 2.11126 -0.00065 0.00000 -0.00008 -0.00008 2.11119 A12 2.10218 0.00047 0.00000 -0.00015 -0.00015 2.10202 A13 2.12407 -0.00012 0.00000 -0.00007 -0.00008 2.12399 A14 2.04201 0.00006 0.00000 -0.00013 -0.00013 2.04188 A15 2.11705 0.00006 0.00000 0.00021 0.00021 2.11726 A16 2.09759 0.00000 0.00000 -0.00004 -0.00004 2.09755 A17 2.05846 0.00000 0.00000 -0.00012 -0.00012 2.05834 A18 2.12713 0.00000 0.00000 0.00016 0.00016 2.12729 A19 2.14695 -0.00003 0.00000 -0.00027 -0.00027 2.14667 A20 2.12628 0.00001 0.00000 -0.00007 -0.00007 2.12621 A21 1.94867 0.00001 0.00000 -0.00084 -0.00084 1.94783 A22 2.13019 0.00034 0.00000 0.00067 0.00067 2.13086 A23 1.67595 -0.00062 0.00000 -0.00116 -0.00116 1.67480 A24 2.16498 -0.00030 0.00000 -0.00051 -0.00051 2.16446 A25 1.72675 0.00026 0.00000 -0.00004 -0.00004 1.72671 A26 1.97852 -0.00002 0.00000 0.00013 0.00013 1.97865 A27 1.43306 0.00019 0.00000 -0.00078 -0.00078 1.43228 A28 2.24971 0.00007 0.00000 -0.00164 -0.00164 2.24806 A29 2.12883 -0.00043 0.00000 -0.00159 -0.00159 2.12724 D1 -0.02307 0.00002 0.00000 -0.00043 -0.00043 -0.02350 D2 3.13900 0.00002 0.00000 0.00016 0.00016 3.13916 D3 3.11985 0.00002 0.00000 -0.00029 -0.00029 3.11956 D4 -0.00127 0.00003 0.00000 0.00030 0.00030 -0.00097 D5 0.00546 -0.00001 0.00000 0.00147 0.00147 0.00693 D6 -3.13335 0.00000 0.00000 0.00219 0.00219 -3.13116 D7 -3.13741 -0.00001 0.00000 0.00134 0.00134 -3.13608 D8 0.00696 0.00000 0.00000 0.00206 0.00206 0.00902 D9 0.01115 0.00000 0.00000 -0.00160 -0.00160 0.00955 D10 3.03320 -0.00002 0.00000 -0.00301 -0.00301 3.03019 D11 3.13312 0.00000 0.00000 -0.00216 -0.00216 3.13096 D12 -0.12801 -0.00003 0.00000 -0.00357 -0.00357 -0.13158 D13 0.01692 -0.00003 0.00000 0.00258 0.00258 0.01950 D14 3.02426 0.00001 0.00000 0.00131 0.00131 3.02557 D15 -3.00366 -0.00003 0.00000 0.00396 0.00396 -2.99970 D16 0.00367 0.00001 0.00000 0.00269 0.00269 0.00636 D17 2.77076 0.00002 0.00000 -0.00186 -0.00186 2.76889 D18 0.02913 0.00005 0.00000 0.00201 0.00201 0.03113 D19 -0.49538 0.00000 0.00000 -0.00331 -0.00331 -0.49869 D20 3.04618 0.00003 0.00000 0.00056 0.00056 3.04674 D21 -0.03478 0.00005 0.00000 -0.00166 -0.00166 -0.03643 D22 3.11795 0.00003 0.00000 -0.00194 -0.00194 3.11601 D23 -3.04284 0.00009 0.00000 -0.00040 -0.00040 -3.04324 D24 0.10989 0.00008 0.00000 -0.00068 -0.00068 0.10921 D25 -2.90066 0.00003 0.00000 -0.00107 -0.00107 -2.90172 D26 -1.07681 0.00001 0.00000 -0.00172 -0.00172 -1.07853 D27 0.39853 -0.00018 0.00000 -0.00346 -0.00346 0.39508 D28 0.10359 0.00005 0.00000 -0.00235 -0.00235 0.10124 D29 1.92743 0.00004 0.00000 -0.00300 -0.00300 1.92443 D30 -2.88041 -0.00016 0.00000 -0.00474 -0.00474 -2.88515 D31 0.02399 -0.00003 0.00000 -0.00038 -0.00038 0.02361 D32 -3.12050 -0.00003 0.00000 -0.00114 -0.00114 -3.12164 D33 -3.12921 -0.00001 0.00000 -0.00009 -0.00009 -3.12931 D34 0.00948 -0.00002 0.00000 -0.00084 -0.00084 0.00864 D35 0.98303 -0.00042 0.00000 0.00215 0.00215 0.98519 D36 -3.13886 -0.00017 0.00000 0.00254 0.00254 -3.13632 D37 -1.17456 -0.00019 0.00000 0.00259 0.00259 -1.17197 D38 1.83881 -0.00065 0.00000 -0.00798 -0.00798 1.83082 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.010394 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-3.142664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036711 0.193832 -0.075889 2 6 0 -1.204112 -0.282511 0.417916 3 6 0 -2.237691 0.610794 0.936547 4 6 0 -1.972882 2.045254 0.893105 5 6 0 -0.710956 2.494803 0.315108 6 6 0 0.218120 1.618196 -0.133995 7 1 0 -4.125815 0.637101 1.992162 8 1 0 0.741839 -0.474698 -0.443813 9 1 0 -1.406310 -1.351855 0.463837 10 6 0 -3.461425 0.116497 1.310266 11 6 0 -2.942399 2.951734 1.233635 12 1 0 -0.543040 3.571491 0.269673 13 1 0 1.167515 1.949459 -0.548653 14 1 0 -2.849563 4.007138 1.005308 15 16 0 -4.758395 1.048979 -0.412930 16 8 0 -4.277823 2.413172 -0.266231 17 8 0 -6.035759 0.508993 -0.073534 18 1 0 -3.792401 2.721752 1.865570 19 1 0 -3.689244 -0.940756 1.261200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354094 0.000000 3 C 2.458291 1.461252 0.000000 4 C 2.848766 2.497058 1.459344 0.000000 5 C 2.429393 2.822631 2.503317 1.458983 0.000000 6 C 1.448146 2.437219 2.862154 2.457194 1.354000 7 H 4.603704 3.443877 2.163338 2.797489 4.233773 8 H 1.090157 2.136876 3.458509 3.937921 3.391830 9 H 2.134538 1.089261 2.183264 3.470680 3.911830 10 C 3.695412 2.459869 1.371685 2.471818 3.769848 11 C 4.214724 3.761300 2.462697 1.370266 2.455975 12 H 3.432835 3.913096 3.475958 2.182318 1.090650 13 H 2.180801 3.397140 3.948831 3.456868 2.138255 14 H 4.860291 4.631806 3.451705 2.151778 2.708722 15 S 4.810319 3.885369 2.892584 3.233786 4.359152 16 O 4.790483 4.145173 2.976135 2.606181 3.614853 17 O 6.007321 4.920652 3.931406 4.449883 5.696316 18 H 4.925937 4.221438 2.781430 2.171172 3.456985 19 H 4.051678 2.705605 2.149353 3.463762 4.644175 6 7 8 9 10 6 C 0.000000 7 H 4.934862 0.000000 8 H 2.179559 5.555550 0.000000 9 H 3.437642 3.699653 2.491542 0.000000 10 C 4.228479 1.085092 4.592792 2.663831 0.000000 11 C 3.692914 2.708019 5.303572 4.633901 2.883371 12 H 2.134870 4.941041 4.304837 5.002226 4.640774 13 H 1.087670 6.016425 2.463479 4.306784 5.314359 14 H 4.051634 3.736288 5.923258 5.576287 3.950249 15 S 5.016723 2.520767 5.707462 4.215352 2.349693 16 O 4.567600 2.877129 5.793819 4.791034 2.902855 17 O 6.351770 2.816274 6.858615 5.018298 2.948924 18 H 4.615233 2.114937 6.009150 4.924689 2.684262 19 H 4.874659 1.792912 4.770617 2.452871 1.082633 11 12 13 14 15 11 C 0.000000 12 H 2.658992 0.000000 13 H 4.590478 2.495324 0.000000 14 H 1.083803 2.459877 4.773442 0.000000 15 S 3.103143 4.959660 5.995473 3.795490 0.000000 16 O 2.079184 3.946834 5.472339 2.489471 1.453786 17 O 4.152656 6.298146 7.361239 4.853119 1.427737 18 H 1.083854 3.718507 5.570070 1.811412 2.987118 19 H 3.963587 5.589463 5.934393 5.025157 2.811554 16 17 18 19 16 O 0.000000 17 O 2.598725 0.000000 18 H 2.208038 3.699876 0.000000 19 H 3.732064 3.064216 3.713472 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 2.723060 -1.137362 -0.450181 2 6 0 1.569966 -1.555024 0.123841 3 6 0 0.586868 -0.607853 0.645034 4 6 0 0.885894 0.814538 0.514378 5 6 0 2.128468 1.198529 -0.146827 6 6 0 3.011133 0.274491 -0.594456 7 1 0 -1.244830 -0.474979 1.788388 8 1 0 3.464835 -1.845325 -0.820318 9 1 0 1.342944 -2.614552 0.234976 10 6 0 -0.628934 -1.047925 1.102945 11 6 0 -0.041808 1.764050 0.854122 12 1 0 2.321475 2.266380 -0.256193 13 1 0 3.946800 0.557465 -1.071404 14 1 0 0.066548 2.803519 0.567083 15 16 0 -1.986069 -0.167595 -0.601245 16 8 0 -1.463919 1.188182 -0.549083 17 8 0 -3.258305 -0.653503 -0.172593 18 1 0 -0.864780 1.590374 1.537711 19 1 0 -0.885976 -2.099464 1.119951 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116861 0.6898332 0.5910130 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 337.2377438390 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000109 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372391064604E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9999 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 0.000109852 0.000067355 -0.000032619 2 6 -0.000119138 -0.000027291 0.000063587 3 6 -0.000011711 -0.000050426 0.000014786 4 6 0.000068604 0.000090348 -0.000354120 5 6 -0.000056395 0.000048127 0.000130349 6 6 0.000040050 -0.000107380 -0.000100893 7 1 -0.000007973 0.000033113 -0.000055478 8 1 -0.000013824 0.000002630 -0.000036440 9 1 0.000007023 -0.000002353 0.000018791 10 6 -0.000089410 -0.000057497 0.000213879 11 6 -0.000060967 0.000056635 0.000080402 12 1 0.000034179 -0.000000861 0.000077313 13 1 0.000004589 -0.000001356 0.000004082 14 1 -0.000014929 0.000020579 0.000079653 15 16 -0.000034179 0.000149323 -0.000287880 16 8 0.000011453 -0.000221404 0.000066270 17 8 0.000138243 -0.000013556 0.000132571 18 1 -0.000010260 0.000005622 -0.000010375 19 1 0.000004793 0.000008393 -0.000003881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354120 RMS 0.000094730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000403633 RMS 0.000102800 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07077 0.00866 0.00954 0.01221 0.01299 Eigenvalues --- 0.01552 0.02096 0.02253 0.02475 0.02634 Eigenvalues --- 0.02858 0.03005 0.03573 0.04111 0.05242 Eigenvalues --- 0.06484 0.07054 0.08647 0.09224 0.09989 Eigenvalues --- 0.10896 0.10953 0.11151 0.11175 0.12914 Eigenvalues --- 0.14772 0.15234 0.15595 0.16738 0.17465 Eigenvalues --- 0.24586 0.25639 0.25966 0.26244 0.26491 Eigenvalues --- 0.26901 0.26958 0.27580 0.28073 0.28333 Eigenvalues --- 0.38252 0.39358 0.45049 0.47028 0.49041 Eigenvalues --- 0.51969 0.57890 0.64915 0.69779 0.83754 Eigenvalues --- 2.45124 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 A28 1 -0.78555 0.24406 -0.23450 -0.20796 -0.16269 R9 D27 R7 D30 D38 1 0.15823 0.15562 0.14033 0.12512 -0.10720 RFO step: Lambda0=8.541430487D-09 Lambda=-3.17960765D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193330 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 0.00014 0.00000 0.00044 0.00044 2.55931 R2 2.73660 0.00001 0.00000 -0.00035 -0.00035 2.73625 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76137 -0.00004 0.00000 -0.00038 -0.00038 2.76098 R5 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R6 2.75776 0.00005 0.00000 0.00044 0.00044 2.75820 R7 2.59211 0.00013 0.00000 0.00018 0.00018 2.59229 R8 2.75708 -0.00005 0.00000 -0.00044 -0.00044 2.75663 R9 2.58943 -0.00001 0.00000 0.00038 0.00038 2.58980 R10 2.55869 0.00013 0.00000 0.00044 0.00044 2.55913 R11 2.06103 0.00000 0.00000 -0.00001 -0.00001 2.06102 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05053 -0.00001 0.00000 -0.00001 -0.00001 2.05051 R14 2.04588 -0.00001 0.00000 -0.00006 -0.00006 2.04582 R15 2.04809 0.00000 0.00000 -0.00009 -0.00009 2.04800 R16 3.92909 0.00001 0.00000 0.00063 0.00063 3.92971 R17 2.04819 0.00000 0.00000 0.00007 0.00007 2.04826 R18 2.74726 -0.00015 0.00000 -0.00015 -0.00015 2.74710 R19 2.69803 -0.00009 0.00000 0.00014 0.00014 2.69817 A1 2.10871 0.00002 0.00000 0.00003 0.00003 2.10874 A2 2.12122 -0.00001 0.00000 -0.00015 -0.00015 2.12108 A3 2.05325 -0.00001 0.00000 0.00011 0.00011 2.05337 A4 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A5 2.11853 0.00001 0.00000 -0.00013 -0.00013 2.11841 A6 2.04192 0.00001 0.00000 0.00016 0.00016 2.04208 A7 2.05103 -0.00003 0.00000 -0.00002 -0.00002 2.05101 A8 2.10300 0.00009 0.00000 0.00007 0.00007 2.10307 A9 2.12258 -0.00006 0.00000 -0.00014 -0.00014 2.12244 A10 2.06191 0.00010 0.00000 0.00010 0.00010 2.06202 A11 2.11119 -0.00040 0.00000 -0.00080 -0.00080 2.11039 A12 2.10202 0.00031 0.00000 0.00068 0.00068 2.10271 A13 2.12399 -0.00007 0.00000 -0.00007 -0.00007 2.12392 A14 2.04188 0.00003 0.00000 0.00013 0.00013 2.04200 A15 2.11726 0.00004 0.00000 -0.00006 -0.00006 2.11721 A16 2.09755 0.00000 0.00000 0.00004 0.00004 2.09759 A17 2.05834 0.00000 0.00000 0.00012 0.00012 2.05846 A18 2.12729 0.00000 0.00000 -0.00016 -0.00016 2.12713 A19 2.14667 -0.00001 0.00000 0.00001 0.00001 2.14668 A20 2.12621 0.00001 0.00000 0.00002 0.00002 2.12623 A21 1.94783 0.00002 0.00000 0.00004 0.00004 1.94787 A22 2.13086 0.00020 0.00000 0.00064 0.00064 2.13150 A23 1.67480 -0.00035 0.00000 -0.00158 -0.00158 1.67322 A24 2.16446 -0.00015 0.00000 -0.00021 -0.00021 2.16425 A25 1.72671 0.00012 0.00000 0.00205 0.00205 1.72876 A26 1.97865 -0.00004 0.00000 -0.00048 -0.00048 1.97816 A27 1.43228 0.00017 0.00000 -0.00006 -0.00006 1.43222 A28 2.24806 0.00003 0.00000 -0.00064 -0.00064 2.24743 A29 2.12724 0.00000 0.00000 -0.00017 -0.00017 2.12707 D1 -0.02350 0.00004 0.00000 0.00140 0.00140 -0.02210 D2 3.13916 0.00004 0.00000 0.00134 0.00134 3.14050 D3 3.11956 0.00002 0.00000 0.00101 0.00101 3.12057 D4 -0.00097 0.00002 0.00000 0.00095 0.00095 -0.00002 D5 0.00693 -0.00002 0.00000 0.00044 0.00044 0.00737 D6 -3.13116 -0.00004 0.00000 0.00011 0.00011 -3.13105 D7 -3.13608 0.00000 0.00000 0.00082 0.00082 -3.13526 D8 0.00902 -0.00002 0.00000 0.00049 0.00049 0.00951 D9 0.00955 0.00000 0.00000 -0.00172 -0.00172 0.00783 D10 3.03019 0.00003 0.00000 -0.00252 -0.00252 3.02767 D11 3.13096 0.00000 0.00000 -0.00167 -0.00167 3.12929 D12 -0.13158 0.00003 0.00000 -0.00247 -0.00247 -0.13405 D13 0.01950 -0.00006 0.00000 0.00030 0.00030 0.01980 D14 3.02557 0.00001 0.00000 0.00027 0.00027 3.02584 D15 -2.99970 -0.00010 0.00000 0.00110 0.00110 -2.99860 D16 0.00636 -0.00003 0.00000 0.00107 0.00107 0.00743 D17 2.76889 0.00004 0.00000 0.00153 0.00153 2.77042 D18 0.03113 -0.00001 0.00000 0.00133 0.00133 0.03246 D19 -0.49869 0.00007 0.00000 0.00071 0.00071 -0.49798 D20 3.04674 0.00002 0.00000 0.00051 0.00051 3.04724 D21 -0.03643 0.00009 0.00000 0.00149 0.00149 -0.03494 D22 3.11601 0.00007 0.00000 0.00129 0.00129 3.11730 D23 -3.04324 0.00007 0.00000 0.00164 0.00164 -3.04160 D24 0.10921 0.00005 0.00000 0.00144 0.00144 0.11065 D25 -2.90172 -0.00004 0.00000 -0.00341 -0.00341 -2.90513 D26 -1.07853 -0.00008 0.00000 -0.00181 -0.00181 -1.08034 D27 0.39508 -0.00011 0.00000 -0.00295 -0.00295 0.39213 D28 0.10124 0.00001 0.00000 -0.00348 -0.00348 0.09775 D29 1.92443 -0.00002 0.00000 -0.00189 -0.00189 1.92254 D30 -2.88515 -0.00006 0.00000 -0.00303 -0.00303 -2.88817 D31 0.02361 -0.00005 0.00000 -0.00190 -0.00190 0.02171 D32 -3.12164 -0.00003 0.00000 -0.00155 -0.00155 -3.12319 D33 -3.12931 -0.00003 0.00000 -0.00168 -0.00168 -3.13099 D34 0.00864 -0.00001 0.00000 -0.00134 -0.00134 0.00730 D35 0.98519 -0.00025 0.00000 0.00339 0.00339 0.98858 D36 -3.13632 -0.00011 0.00000 0.00412 0.00412 -3.13220 D37 -1.17197 -0.00014 0.00000 0.00345 0.00345 -1.16852 D38 1.83082 -0.00036 0.00000 -0.00528 -0.00528 1.82554 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.007380 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-1.585542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037333 0.193930 -0.076608 2 6 0 -1.204166 -0.282484 0.419102 3 6 0 -2.237601 0.610856 0.937386 4 6 0 -1.972659 2.045517 0.893626 5 6 0 -0.711073 2.494947 0.315388 6 6 0 0.217303 1.618112 -0.135413 7 1 0 -4.126976 0.638177 1.990907 8 1 0 0.740788 -0.474754 -0.445160 9 1 0 -1.405578 -1.351901 0.466640 10 6 0 -3.461818 0.116887 1.310296 11 6 0 -2.942881 2.951440 1.234429 12 1 0 -0.542536 3.571571 0.270849 13 1 0 1.165994 1.949459 -0.551618 14 1 0 -2.850031 4.007463 1.009214 15 16 0 -4.756406 1.048422 -0.414729 16 8 0 -4.274733 2.412226 -0.268835 17 8 0 -6.033745 0.509961 -0.072510 18 1 0 -3.793972 2.719915 1.864401 19 1 0 -3.689629 -0.940369 1.261918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354326 0.000000 3 C 2.458290 1.461049 0.000000 4 C 2.848722 2.497067 1.459575 0.000000 5 C 2.429458 2.822768 2.503391 1.458748 0.000000 6 C 1.447961 2.437279 2.862170 2.457139 1.354232 7 H 4.604037 3.443981 2.163421 2.797448 4.233598 8 H 1.090156 2.136999 3.458437 3.937881 3.391969 9 H 2.134668 1.089256 2.183181 3.470785 3.911963 10 C 3.695475 2.459820 1.371778 2.472008 3.769829 11 C 4.214842 3.761138 2.462516 1.370465 2.456419 12 H 3.432844 3.913244 3.476111 2.182187 1.090646 13 H 2.180714 3.397282 3.948854 3.456747 2.138372 14 H 4.861411 4.632575 3.452125 2.152295 2.710026 15 S 4.807716 3.883941 2.892068 3.233456 4.357777 16 O 4.786789 4.142838 2.974863 2.604868 3.612179 17 O 6.004736 4.918789 3.929476 4.447895 5.693985 18 H 4.925490 4.220235 2.780247 2.171267 3.457502 19 H 4.051858 2.705675 2.149420 3.463978 4.644256 6 7 8 9 10 6 C 0.000000 7 H 4.935005 0.000000 8 H 2.179464 5.555913 0.000000 9 H 3.437614 3.699974 2.491517 0.000000 10 C 4.228438 1.085085 4.592773 2.664060 0.000000 11 C 3.693372 2.706570 5.303701 4.633740 2.882662 12 H 2.135043 4.940810 4.304920 5.002375 4.640851 13 H 1.087673 6.016596 2.463522 4.306833 5.314291 14 H 4.053111 3.734488 5.924479 5.577062 3.949876 15 S 5.014015 2.520232 5.704396 4.215022 2.349346 16 O 4.563640 2.876720 5.789749 4.789742 2.902252 17 O 6.348823 2.812454 6.855861 5.017683 2.946433 18 H 4.615578 2.111996 6.008663 4.923195 2.681998 19 H 4.874677 1.792904 4.770692 2.453306 1.082602 11 12 13 14 15 11 C 0.000000 12 H 2.659832 0.000000 13 H 4.590946 2.495351 0.000000 14 H 1.083757 2.461649 4.774938 0.000000 15 S 3.103235 4.959132 5.992114 3.797078 0.000000 16 O 2.079515 3.945204 5.467690 2.491579 1.453704 17 O 4.149981 6.296405 7.357849 4.851668 1.427813 18 H 1.083893 3.719753 5.570639 1.811119 2.985732 19 H 3.962898 5.589634 5.934399 5.024921 2.811485 16 17 18 19 16 O 0.000000 17 O 2.598322 0.000000 18 H 2.208280 3.694875 0.000000 19 H 3.731682 3.062521 3.711004 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 2.721683 -1.137411 -0.450674 2 6 0 1.569226 -1.555002 0.125226 3 6 0 0.586361 -0.607765 0.646170 4 6 0 0.885641 0.814790 0.515284 5 6 0 2.127877 1.198594 -0.146146 6 6 0 3.009651 0.274213 -0.595522 7 1 0 -1.246617 -0.473867 1.787509 8 1 0 3.462915 -1.845588 -0.821488 9 1 0 1.342971 -2.614530 0.237862 10 6 0 -0.629984 -1.047458 1.103281 11 6 0 -0.042667 1.763839 0.855469 12 1 0 2.321644 2.266399 -0.254564 13 1 0 3.944552 0.557163 -1.073990 14 1 0 0.065966 2.804096 0.571580 15 16 0 -1.984824 -0.167967 -0.602688 16 8 0 -1.461494 1.187296 -0.551269 17 8 0 -3.256887 -0.652125 -0.171300 18 1 0 -0.866858 1.588577 1.537243 19 1 0 -0.887081 -2.098942 1.120897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108513 0.6903088 0.5915450 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 337.2697594241 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000087 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372574177084E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9999 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 -0.000092987 -0.000085716 0.000054778 2 6 0.000144332 -0.000000211 -0.000027594 3 6 -0.000112993 0.000071592 -0.000027366 4 6 -0.000236024 0.000077748 -0.000175231 5 6 0.000151189 -0.000052572 0.000052202 6 6 -0.000089617 0.000117715 -0.000022875 7 1 -0.000001394 0.000017277 -0.000013634 8 1 -0.000014026 0.000001037 -0.000030043 9 1 -0.000001749 0.000000853 -0.000004819 10 6 0.000031616 -0.000023562 0.000190673 11 6 0.000142351 -0.000071695 0.000052493 12 1 0.000023988 -0.000002944 0.000049982 13 1 0.000007977 -0.000000591 0.000021315 14 1 -0.000004930 -0.000012573 -0.000021861 15 16 -0.000066492 0.000045419 -0.000243534 16 8 0.000003774 -0.000080421 0.000058852 17 8 0.000096278 -0.000014060 0.000079127 18 1 0.000018777 0.000014194 0.000017099 19 1 -0.000000070 -0.000001488 -0.000009561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243534 RMS 0.000080219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000227473 RMS 0.000068258 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07008 0.00776 0.01103 0.01219 0.01304 Eigenvalues --- 0.01828 0.02042 0.02245 0.02375 0.02599 Eigenvalues --- 0.02843 0.03010 0.03575 0.04026 0.05245 Eigenvalues --- 0.06405 0.07093 0.08629 0.09223 0.10001 Eigenvalues --- 0.10820 0.10952 0.11128 0.11158 0.12916 Eigenvalues --- 0.14675 0.15233 0.15595 0.16716 0.17334 Eigenvalues --- 0.24625 0.25640 0.25963 0.26246 0.26475 Eigenvalues --- 0.26938 0.26976 0.27583 0.28073 0.28332 Eigenvalues --- 0.38229 0.39401 0.45055 0.47029 0.49029 Eigenvalues --- 0.51891 0.57885 0.64671 0.69608 0.83695 Eigenvalues --- 2.44314 Eigenvectors required to have negative eigenvalues: R16 R18 D19 D17 D27 1 -0.79185 0.24463 -0.23061 -0.21241 0.17820 R9 A28 D30 R7 A27 1 0.15716 -0.15383 0.15183 0.13821 0.09464 RFO step: Lambda0=2.877874432D-07 Lambda=-1.21185091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093016 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55931 -0.00009 0.00000 -0.00025 -0.00025 2.55905 R2 2.73625 0.00007 0.00000 0.00017 0.00017 2.73642 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06010 R4 2.76098 0.00005 0.00000 0.00018 0.00018 2.76116 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75820 -0.00004 0.00000 -0.00033 -0.00033 2.75786 R7 2.59229 0.00002 0.00000 0.00009 0.00009 2.59238 R8 2.75663 0.00002 0.00000 0.00011 0.00011 2.75675 R9 2.58980 -0.00023 0.00000 -0.00001 -0.00001 2.58980 R10 2.55913 -0.00010 0.00000 -0.00024 -0.00024 2.55888 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05051 0.00000 0.00000 0.00003 0.00003 2.05055 R14 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04581 R15 2.04800 -0.00001 0.00000 0.00003 0.00003 2.04803 R16 3.92971 0.00007 0.00000 -0.00217 -0.00217 3.92754 R17 2.04826 -0.00001 0.00000 0.00001 0.00001 2.04827 R18 2.74710 -0.00002 0.00000 0.00054 0.00054 2.74764 R19 2.69817 -0.00006 0.00000 0.00010 0.00010 2.69827 A1 2.10874 0.00002 0.00000 0.00001 0.00001 2.10876 A2 2.12108 -0.00001 0.00000 0.00006 0.00006 2.12114 A3 2.05337 -0.00001 0.00000 -0.00008 -0.00008 2.05329 A4 2.12252 -0.00001 0.00000 -0.00002 -0.00002 2.12250 A5 2.11841 0.00000 0.00000 0.00009 0.00009 2.11849 A6 2.04208 0.00000 0.00000 -0.00007 -0.00007 2.04201 A7 2.05101 -0.00004 0.00000 0.00001 0.00001 2.05102 A8 2.10307 0.00005 0.00000 0.00000 0.00000 2.10307 A9 2.12244 -0.00001 0.00000 -0.00005 -0.00005 2.12240 A10 2.06202 0.00005 0.00000 0.00006 0.00006 2.06207 A11 2.11039 -0.00016 0.00000 -0.00001 -0.00001 2.11038 A12 2.10271 0.00012 0.00000 0.00002 0.00002 2.10273 A13 2.12392 -0.00003 0.00000 0.00000 0.00000 2.12392 A14 2.04200 0.00002 0.00000 -0.00005 -0.00005 2.04195 A15 2.11721 0.00002 0.00000 0.00006 0.00006 2.11726 A16 2.09759 0.00001 0.00000 0.00000 0.00000 2.09759 A17 2.05846 0.00000 0.00000 -0.00006 -0.00006 2.05840 A18 2.12713 0.00000 0.00000 0.00007 0.00007 2.12719 A19 2.14668 -0.00001 0.00000 -0.00006 -0.00006 2.14663 A20 2.12623 0.00000 0.00000 0.00001 0.00001 2.12624 A21 1.94787 0.00001 0.00000 0.00004 0.00004 1.94791 A22 2.13150 0.00009 0.00000 -0.00028 -0.00028 2.13123 A23 1.67322 -0.00015 0.00000 -0.00070 -0.00070 1.67252 A24 2.16425 -0.00009 0.00000 0.00003 0.00003 2.16429 A25 1.72876 -0.00001 0.00000 0.00023 0.00023 1.72899 A26 1.97816 0.00000 0.00000 0.00020 0.00020 1.97836 A27 1.43222 0.00013 0.00000 0.00092 0.00092 1.43313 A28 2.24743 0.00004 0.00000 -0.00048 -0.00048 2.24695 A29 2.12707 0.00015 0.00000 0.00028 0.00028 2.12735 D1 -0.02210 0.00003 0.00000 0.00117 0.00117 -0.02093 D2 3.14050 0.00004 0.00000 0.00113 0.00113 -3.14156 D3 3.12057 0.00001 0.00000 0.00096 0.00096 3.12153 D4 -0.00002 0.00002 0.00000 0.00092 0.00092 0.00091 D5 0.00737 -0.00003 0.00000 -0.00011 -0.00011 0.00726 D6 -3.13105 -0.00004 0.00000 -0.00049 -0.00049 -3.13154 D7 -3.13526 -0.00001 0.00000 0.00009 0.00009 -3.13517 D8 0.00951 -0.00002 0.00000 -0.00029 -0.00029 0.00922 D9 0.00783 0.00001 0.00000 -0.00076 -0.00076 0.00707 D10 3.02767 0.00006 0.00000 -0.00115 -0.00115 3.02652 D11 3.12929 0.00001 0.00000 -0.00072 -0.00072 3.12857 D12 -0.13405 0.00006 0.00000 -0.00111 -0.00111 -0.13516 D13 0.01980 -0.00007 0.00000 -0.00063 -0.00063 0.01917 D14 3.02584 -0.00001 0.00000 -0.00006 -0.00006 3.02578 D15 -2.99860 -0.00012 0.00000 -0.00024 -0.00024 -2.99885 D16 0.00743 -0.00006 0.00000 0.00033 0.00033 0.00776 D17 2.77042 -0.00001 0.00000 0.00042 0.00042 2.77084 D18 0.03246 -0.00003 0.00000 0.00044 0.00044 0.03290 D19 -0.49798 0.00004 0.00000 0.00002 0.00002 -0.49796 D20 3.04724 0.00002 0.00000 0.00004 0.00004 3.04728 D21 -0.03494 0.00008 0.00000 0.00169 0.00169 -0.03325 D22 3.11730 0.00006 0.00000 0.00173 0.00173 3.11903 D23 -3.04160 0.00004 0.00000 0.00112 0.00112 -3.04047 D24 0.11065 0.00002 0.00000 0.00116 0.00116 0.11181 D25 -2.90513 -0.00002 0.00000 -0.00055 -0.00055 -2.90568 D26 -1.08034 -0.00012 0.00000 -0.00082 -0.00082 -1.08116 D27 0.39213 -0.00006 0.00000 -0.00018 -0.00018 0.39195 D28 0.09775 0.00003 0.00000 0.00004 0.00004 0.09779 D29 1.92254 -0.00006 0.00000 -0.00023 -0.00023 1.92231 D30 -2.88817 -0.00001 0.00000 0.00040 0.00040 -2.88777 D31 0.02171 -0.00003 0.00000 -0.00135 -0.00135 0.02036 D32 -3.12319 -0.00002 0.00000 -0.00095 -0.00095 -3.12413 D33 -3.13099 -0.00002 0.00000 -0.00139 -0.00139 -3.13238 D34 0.00730 0.00000 0.00000 -0.00099 -0.00099 0.00631 D35 0.98858 -0.00017 0.00000 0.00120 0.00120 0.98978 D36 -3.13220 -0.00012 0.00000 0.00078 0.00078 -3.13141 D37 -1.16852 -0.00010 0.00000 0.00107 0.00107 -1.16745 D38 1.82554 -0.00023 0.00000 -0.00275 -0.00275 1.82279 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-4.620293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037887 0.193990 -0.077173 2 6 0 -1.204134 -0.282492 0.419485 3 6 0 -2.237711 0.610886 0.937689 4 6 0 -1.973004 2.045400 0.893598 5 6 0 -0.711147 2.494932 0.315878 6 6 0 0.216741 1.618270 -0.135873 7 1 0 -4.127424 0.638372 1.990654 8 1 0 0.739994 -0.474561 -0.446481 9 1 0 -1.405171 -1.351939 0.467943 10 6 0 -3.462031 0.116882 1.310398 11 6 0 -2.943351 2.951252 1.234221 12 1 0 -0.542149 3.571537 0.272645 13 1 0 1.165253 1.949615 -0.552489 14 1 0 -2.850172 4.007278 1.009077 15 16 0 -4.755251 1.048107 -0.415474 16 8 0 -4.272775 2.411930 -0.269564 17 8 0 -6.032627 0.510594 -0.071696 18 1 0 -3.794493 2.719732 1.864132 19 1 0 -3.689714 -0.940409 1.262314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354192 0.000000 3 C 2.458245 1.461143 0.000000 4 C 2.848647 2.497003 1.459398 0.000000 5 C 2.429424 2.822739 2.503332 1.458808 0.000000 6 C 1.448052 2.437254 2.862113 2.457078 1.354102 7 H 4.604096 3.444153 2.163449 2.797282 4.233513 8 H 1.090160 2.136919 3.458446 3.937813 3.391886 9 H 2.134599 1.089257 2.183224 3.470667 3.911932 10 C 3.695411 2.459944 1.371828 2.471863 3.769821 11 C 4.214732 3.761086 2.462351 1.370462 2.456484 12 H 3.432853 3.913225 3.476013 2.182206 1.090646 13 H 2.180754 3.397209 3.948795 3.456732 2.138296 14 H 4.861075 4.632406 3.451910 2.152145 2.709823 15 S 4.805984 3.883050 2.891405 3.232516 4.356943 16 O 4.784407 4.141408 2.973669 2.603121 3.610377 17 O 6.003098 4.917783 3.928143 4.446118 5.692623 18 H 4.925456 4.220226 2.780126 2.171286 3.457549 19 H 4.051781 2.705795 2.149468 3.463828 4.644262 6 7 8 9 10 6 C 0.000000 7 H 4.934986 0.000000 8 H 2.179498 5.556079 0.000000 9 H 3.437635 3.700088 2.491524 0.000000 10 C 4.228384 1.085103 4.592760 2.664178 0.000000 11 C 3.693262 2.706221 5.303583 4.633642 2.882444 12 H 2.134960 4.940568 4.304875 5.002356 4.640828 13 H 1.087673 6.016591 2.463476 4.306810 5.314227 14 H 4.052681 3.734220 5.924089 5.576923 3.949727 15 S 5.012381 2.520219 5.702385 4.214699 2.349092 16 O 4.561088 2.876669 5.787140 4.788923 2.901867 17 O 6.347100 2.810590 6.854152 5.017330 2.945022 18 H 4.615543 2.111613 6.008661 4.923079 2.681786 19 H 4.874645 1.792936 4.770672 2.453472 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.659917 0.000000 13 H 4.590886 2.495336 0.000000 14 H 1.083773 2.461539 4.774526 0.000000 15 S 3.102649 4.958976 5.990313 3.796757 0.000000 16 O 2.078366 3.944142 5.464973 2.490755 1.453990 17 O 4.147994 6.295498 7.356047 4.850040 1.427864 18 H 1.083896 3.719697 5.570656 1.811253 2.985630 19 H 3.962685 5.589658 5.934345 5.024796 2.811501 16 17 18 19 16 O 0.000000 17 O 2.598328 0.000000 18 H 2.208201 3.692826 0.000000 19 H 3.731594 3.061737 3.710768 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 2.720772 -1.137395 -0.451053 2 6 0 1.568900 -1.555024 0.125675 3 6 0 0.585906 -0.607754 0.646581 4 6 0 0.884999 0.814643 0.515527 5 6 0 2.127582 1.198573 -0.145310 6 6 0 3.008807 0.274333 -0.595660 7 1 0 -1.247482 -0.473733 1.787299 8 1 0 3.461716 -1.845470 -0.822645 9 1 0 1.343013 -2.614547 0.239105 10 6 0 -0.630594 -1.047477 1.103402 11 6 0 -0.043420 1.763625 0.855582 12 1 0 2.321927 2.266413 -0.252342 13 1 0 3.943544 0.557267 -1.074459 14 1 0 0.065604 2.803900 0.571847 15 16 0 -1.983998 -0.168165 -0.603450 16 8 0 -1.459809 1.187067 -0.551907 17 8 0 -3.256038 -0.651280 -0.170658 18 1 0 -0.867705 1.588341 1.537242 19 1 0 -0.887596 -2.098976 1.121199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106778 0.6906681 0.5918753 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 337.2978094782 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000063 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372635812084E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9999 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 0.000047603 0.000021986 -0.000011906 2 6 -0.000035464 -0.000017596 0.000054502 3 6 -0.000056800 -0.000017359 -0.000068498 4 6 -0.000037369 0.000054508 -0.000117027 5 6 -0.000003958 0.000031165 0.000100994 6 6 0.000010703 -0.000037675 -0.000060173 7 1 0.000005953 0.000001021 -0.000000561 8 1 -0.000006713 0.000000862 -0.000018989 9 1 -0.000011199 0.000000298 -0.000020617 10 6 -0.000000561 -0.000006562 0.000132888 11 6 0.000042344 -0.000011054 0.000000246 12 1 0.000011014 0.000000752 0.000024699 13 1 0.000014102 -0.000002182 0.000029340 14 1 -0.000027684 -0.000005480 -0.000021854 15 16 0.000006494 0.000123902 -0.000150216 16 8 -0.000045259 -0.000150562 0.000050432 17 8 0.000068250 -0.000008798 0.000053682 18 1 0.000019822 0.000022233 0.000029888 19 1 -0.000001278 0.000000542 -0.000006829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150562 RMS 0.000051025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156976 RMS 0.000048386 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06803 0.00495 0.01211 0.01250 0.01373 Eigenvalues --- 0.01967 0.02213 0.02271 0.02560 0.02764 Eigenvalues --- 0.02841 0.03003 0.03579 0.03678 0.05269 Eigenvalues --- 0.06274 0.06995 0.08612 0.09131 0.10066 Eigenvalues --- 0.10696 0.10952 0.11098 0.11158 0.12917 Eigenvalues --- 0.14580 0.15231 0.15595 0.16696 0.17211 Eigenvalues --- 0.24713 0.25644 0.25953 0.26251 0.26470 Eigenvalues --- 0.26947 0.27052 0.27584 0.28073 0.28353 Eigenvalues --- 0.38106 0.39453 0.45055 0.47030 0.48988 Eigenvalues --- 0.51809 0.57871 0.64032 0.69394 0.83361 Eigenvalues --- 2.43823 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 D27 1 0.76621 0.24760 -0.23495 0.23200 -0.19075 R9 A28 D30 R7 D18 1 -0.15808 0.15144 -0.14965 -0.14029 -0.09380 RFO step: Lambda0=4.979121796D-08 Lambda=-9.56506613D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135862 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00006 0.00000 0.00024 0.00024 2.55930 R2 2.73642 0.00001 0.00000 -0.00020 -0.00020 2.73622 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76116 -0.00001 0.00000 -0.00015 -0.00015 2.76101 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75786 0.00002 0.00000 0.00007 0.00007 2.75793 R7 2.59238 0.00003 0.00000 0.00003 0.00003 2.59241 R8 2.75675 -0.00002 0.00000 -0.00023 -0.00023 2.75652 R9 2.58980 -0.00007 0.00000 0.00007 0.00007 2.58987 R10 2.55888 0.00005 0.00000 0.00025 0.00025 2.55913 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05539 R13 2.05055 0.00000 0.00000 -0.00005 -0.00005 2.05050 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04803 0.00000 0.00000 0.00001 0.00001 2.04804 R16 3.92754 0.00002 0.00000 -0.00119 -0.00119 3.92635 R17 2.04827 0.00000 0.00000 0.00002 0.00002 2.04829 R18 2.74764 -0.00012 0.00000 -0.00055 -0.00055 2.74709 R19 2.69827 -0.00004 0.00000 0.00008 0.00008 2.69835 A1 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A2 2.12114 0.00000 0.00000 -0.00008 -0.00008 2.12106 A3 2.05329 -0.00001 0.00000 0.00006 0.00006 2.05335 A4 2.12250 -0.00001 0.00000 0.00004 0.00004 2.12254 A5 2.11849 0.00001 0.00000 -0.00007 -0.00007 2.11842 A6 2.04201 0.00000 0.00000 0.00004 0.00004 2.04205 A7 2.05102 -0.00002 0.00000 -0.00008 -0.00008 2.05094 A8 2.10307 0.00004 0.00000 -0.00011 -0.00011 2.10296 A9 2.12240 -0.00002 0.00000 0.00016 0.00016 2.12256 A10 2.06207 0.00005 0.00000 0.00015 0.00014 2.06222 A11 2.11038 -0.00016 0.00000 -0.00031 -0.00031 2.11007 A12 2.10273 0.00011 0.00000 0.00021 0.00021 2.10294 A13 2.12392 -0.00003 0.00000 -0.00001 -0.00001 2.12391 A14 2.04195 0.00001 0.00000 0.00006 0.00006 2.04201 A15 2.11726 0.00002 0.00000 -0.00006 -0.00006 2.11721 A16 2.09759 0.00000 0.00000 -0.00003 -0.00003 2.09756 A17 2.05840 0.00000 0.00000 0.00009 0.00009 2.05848 A18 2.12719 0.00000 0.00000 -0.00005 -0.00005 2.12714 A19 2.14663 -0.00001 0.00000 0.00009 0.00009 2.14671 A20 2.12624 0.00000 0.00000 -0.00006 -0.00006 2.12618 A21 1.94791 0.00000 0.00000 -0.00001 -0.00001 1.94790 A22 2.13123 0.00009 0.00000 0.00014 0.00013 2.13136 A23 1.67252 -0.00013 0.00000 -0.00066 -0.00066 1.67186 A24 2.16429 -0.00007 0.00000 0.00008 0.00008 2.16436 A25 1.72899 0.00001 0.00000 0.00013 0.00013 1.72912 A26 1.97836 -0.00002 0.00000 -0.00026 -0.00026 1.97810 A27 1.43313 0.00009 0.00000 0.00091 0.00091 1.43404 A28 2.24695 0.00003 0.00000 -0.00008 -0.00008 2.24687 A29 2.12735 0.00006 0.00000 0.00058 0.00058 2.12793 D1 -0.02093 0.00002 0.00000 0.00188 0.00188 -0.01905 D2 -3.14156 0.00002 0.00000 0.00178 0.00178 -3.13977 D3 3.12153 0.00000 0.00000 0.00141 0.00141 3.12294 D4 0.00091 0.00000 0.00000 0.00131 0.00131 0.00222 D5 0.00726 -0.00002 0.00000 -0.00060 -0.00060 0.00667 D6 -3.13154 -0.00003 0.00000 -0.00135 -0.00135 -3.13288 D7 -3.13517 -0.00001 0.00000 -0.00014 -0.00014 -3.13531 D8 0.00922 -0.00002 0.00000 -0.00089 -0.00089 0.00832 D9 0.00707 0.00002 0.00000 -0.00093 -0.00093 0.00613 D10 3.02652 0.00005 0.00000 -0.00117 -0.00117 3.02535 D11 3.12857 0.00002 0.00000 -0.00084 -0.00084 3.12773 D12 -0.13516 0.00005 0.00000 -0.00108 -0.00108 -0.13624 D13 0.01917 -0.00005 0.00000 -0.00120 -0.00120 0.01797 D14 3.02578 -0.00001 0.00000 -0.00082 -0.00082 3.02496 D15 -2.99885 -0.00008 0.00000 -0.00094 -0.00094 -2.99978 D16 0.00776 -0.00005 0.00000 -0.00056 -0.00056 0.00720 D17 2.77084 -0.00002 0.00000 0.00038 0.00038 2.77122 D18 0.03290 -0.00002 0.00000 0.00033 0.00033 0.03323 D19 -0.49796 0.00001 0.00000 0.00011 0.00011 -0.49785 D20 3.04728 0.00001 0.00000 0.00006 0.00006 3.04735 D21 -0.03325 0.00004 0.00000 0.00250 0.00250 -0.03075 D22 3.11903 0.00003 0.00000 0.00279 0.00279 3.12183 D23 -3.04047 0.00003 0.00000 0.00217 0.00217 -3.03831 D24 0.11181 0.00002 0.00000 0.00246 0.00246 0.11427 D25 -2.90568 0.00001 0.00000 0.00034 0.00034 -2.90533 D26 -1.08116 -0.00004 0.00000 0.00009 0.00009 -1.08107 D27 0.39195 -0.00002 0.00000 0.00075 0.00075 0.39270 D28 0.09779 0.00004 0.00000 0.00072 0.00072 0.09852 D29 1.92231 -0.00001 0.00000 0.00047 0.00047 1.92278 D30 -2.88777 0.00001 0.00000 0.00113 0.00113 -2.88664 D31 0.02036 -0.00001 0.00000 -0.00164 -0.00164 0.01873 D32 -3.12413 0.00000 0.00000 -0.00086 -0.00086 -3.12499 D33 -3.13238 0.00000 0.00000 -0.00194 -0.00194 -3.13432 D34 0.00631 0.00001 0.00000 -0.00116 -0.00116 0.00514 D35 0.98978 -0.00014 0.00000 0.00190 0.00190 0.99168 D36 -3.13141 -0.00008 0.00000 0.00190 0.00190 -3.12952 D37 -1.16745 -0.00008 0.00000 0.00173 0.00173 -1.16572 D38 1.82279 -0.00016 0.00000 -0.00368 -0.00368 1.81911 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-4.533556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038588 0.194195 -0.078293 2 6 0 -1.204442 -0.282291 0.419635 3 6 0 -2.237871 0.611092 0.937902 4 6 0 -1.973048 2.045616 0.893589 5 6 0 -0.710748 2.495057 0.317076 6 6 0 0.216540 1.618312 -0.136137 7 1 0 -4.127792 0.638510 1.990591 8 1 0 0.738635 -0.474438 -0.448846 9 1 0 -1.405099 -1.351768 0.468940 10 6 0 -3.462202 0.117027 1.310563 11 6 0 -2.943863 2.951320 1.233433 12 1 0 -0.540582 3.571567 0.276143 13 1 0 1.165111 1.949652 -0.552605 14 1 0 -2.851063 4.007310 1.007946 15 16 0 -4.754561 1.047287 -0.415916 16 8 0 -4.270976 2.410510 -0.270987 17 8 0 -6.031755 0.510762 -0.069748 18 1 0 -3.795034 2.719957 1.863380 19 1 0 -3.689715 -0.940300 1.262617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354322 0.000000 3 C 2.458313 1.461065 0.000000 4 C 2.848587 2.496906 1.459436 0.000000 5 C 2.429420 2.822749 2.503368 1.458686 0.000000 6 C 1.447946 2.437287 2.862200 2.457075 1.354233 7 H 4.604268 3.444089 2.163494 2.797549 4.233628 8 H 1.090163 2.136991 3.458473 3.937769 3.391939 9 H 2.134670 1.089254 2.183175 3.470606 3.911936 10 C 3.695404 2.459815 1.371847 2.472024 3.769952 11 C 4.214616 3.760863 2.462200 1.370502 2.456560 12 H 3.432822 3.913249 3.476079 2.182137 1.090645 13 H 2.180709 3.397294 3.948878 3.456693 2.138378 14 H 4.861047 4.632294 3.451841 2.152263 2.710196 15 S 4.804389 3.881915 2.890816 3.232379 4.357262 16 O 4.781453 4.139054 2.972009 2.601895 3.609458 17 O 6.001528 4.916440 3.926701 4.444874 5.692115 18 H 4.925490 4.220078 2.780032 2.171374 3.457521 19 H 4.051647 2.705582 2.149444 3.463931 4.644348 6 7 8 9 10 6 C 0.000000 7 H 4.935201 0.000000 8 H 2.179443 5.556224 0.000000 9 H 3.437617 3.699958 2.491513 0.000000 10 C 4.228468 1.085077 4.592645 2.664088 0.000000 11 C 3.693342 2.706301 5.303458 4.633444 2.882332 12 H 2.135044 4.940670 4.304899 5.002378 4.641092 13 H 1.087666 6.016790 2.463505 4.306844 5.314314 14 H 4.052953 3.734226 5.924040 5.576832 3.949604 15 S 5.011605 2.520162 5.700170 4.213945 2.348682 16 O 4.558900 2.876668 5.783664 4.787012 2.900945 17 O 6.346044 2.808273 6.852191 5.016488 2.943279 18 H 4.615671 2.111713 6.008719 4.922925 2.681721 19 H 4.874612 1.792903 4.770369 2.453304 1.082590 11 12 13 14 15 11 C 0.000000 12 H 2.660238 0.000000 13 H 4.590962 2.495360 0.000000 14 H 1.083777 2.462464 4.774823 0.000000 15 S 3.102309 4.960700 5.989612 3.796370 0.000000 16 O 2.077736 3.945027 5.462851 2.490300 1.453697 17 O 4.146045 6.296122 7.355164 4.848101 1.427907 18 H 1.083907 3.719680 5.570762 1.811112 2.985583 19 H 3.962556 5.589911 5.934323 5.024644 2.811028 16 17 18 19 16 O 0.000000 17 O 2.598054 0.000000 18 H 2.208574 3.690589 0.000000 19 H 3.730648 3.060381 3.710726 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 2.719543 -1.137818 -0.451660 2 6 0 1.567936 -1.555050 0.126185 3 6 0 0.585283 -0.607478 0.646965 4 6 0 0.884889 0.814825 0.515644 5 6 0 2.128165 1.198335 -0.143862 6 6 0 3.008523 0.273690 -0.595469 7 1 0 -1.248442 -0.472967 1.787168 8 1 0 3.459622 -1.846241 -0.824320 9 1 0 1.342164 -2.614503 0.240472 10 6 0 -0.631413 -1.046905 1.103603 11 6 0 -0.043823 1.763907 0.854777 12 1 0 2.324095 2.266104 -0.248684 13 1 0 3.943467 0.556342 -1.074014 14 1 0 0.065126 2.804094 0.570677 15 16 0 -1.983544 -0.168335 -0.604075 16 8 0 -1.457947 1.186076 -0.553538 17 8 0 -3.255447 -0.649976 -0.169102 18 1 0 -0.868271 1.589046 1.536366 19 1 0 -0.888529 -2.098366 1.121555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108878 0.6909283 0.5921371 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 337.3237863244 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000060 0.000105 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372669788237E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9999 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 -0.000055121 -0.000051051 0.000034822 2 6 0.000083787 0.000006016 -0.000013563 3 6 0.000017558 0.000035505 -0.000062138 4 6 -0.000047709 -0.000039127 -0.000023531 5 6 0.000089544 -0.000028647 0.000028001 6 6 -0.000057039 0.000063957 -0.000000330 7 1 0.000006801 0.000003113 0.000022525 8 1 -0.000003259 0.000000214 -0.000001359 9 1 -0.000018320 0.000001630 -0.000045923 10 6 -0.000027145 -0.000001981 0.000093778 11 6 -0.000002478 0.000021626 -0.000018122 12 1 -0.000006115 -0.000001429 -0.000015003 13 1 0.000013764 -0.000000210 0.000031281 14 1 -0.000006804 -0.000007484 -0.000029334 15 16 -0.000071946 -0.000177591 -0.000108710 16 8 0.000035051 0.000185826 0.000075018 17 8 0.000038902 -0.000005972 0.000017927 18 1 0.000014330 0.000003302 0.000013649 19 1 -0.000003800 -0.000007694 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185826 RMS 0.000051107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000192182 RMS 0.000036362 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06733 0.00566 0.01161 0.01241 0.01530 Eigenvalues --- 0.01973 0.02216 0.02304 0.02535 0.02803 Eigenvalues --- 0.02997 0.03278 0.03439 0.03571 0.05295 Eigenvalues --- 0.06222 0.06941 0.08616 0.09064 0.10087 Eigenvalues --- 0.10593 0.10952 0.11085 0.11158 0.12917 Eigenvalues --- 0.14536 0.15233 0.15595 0.16669 0.17132 Eigenvalues --- 0.24796 0.25645 0.25948 0.26255 0.26490 Eigenvalues --- 0.26949 0.27077 0.27585 0.28073 0.28381 Eigenvalues --- 0.37972 0.39492 0.45079 0.47036 0.48948 Eigenvalues --- 0.51726 0.57860 0.63559 0.69185 0.83166 Eigenvalues --- 2.43654 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 D27 1 -0.74493 -0.25740 0.24393 -0.23148 0.17390 A28 R9 R7 D30 D18 1 -0.15969 0.15617 0.14257 0.12474 0.11595 RFO step: Lambda0=2.973152567D-08 Lambda=-5.37005092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064792 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55930 -0.00006 0.00000 -0.00016 -0.00016 2.55914 R2 2.73622 0.00004 0.00000 0.00013 0.00013 2.73635 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76101 0.00002 0.00000 0.00015 0.00015 2.76116 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75793 -0.00002 0.00000 0.00001 0.00001 2.75794 R7 2.59241 0.00006 0.00000 -0.00014 -0.00014 2.59227 R8 2.75652 0.00001 0.00000 0.00011 0.00011 2.75663 R9 2.58987 0.00000 0.00000 -0.00002 -0.00002 2.58985 R10 2.55913 -0.00006 0.00000 -0.00014 -0.00014 2.55899 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R13 2.05050 0.00001 0.00000 -0.00003 -0.00003 2.05047 R14 2.04580 0.00001 0.00000 -0.00001 -0.00001 2.04579 R15 2.04804 0.00000 0.00000 0.00002 0.00002 2.04806 R16 3.92635 0.00001 0.00000 -0.00042 -0.00042 3.92593 R17 2.04829 0.00000 0.00000 -0.00003 -0.00003 2.04826 R18 2.74709 0.00019 0.00000 0.00034 0.00034 2.74743 R19 2.69835 -0.00003 0.00000 -0.00012 -0.00012 2.69823 A1 2.10878 0.00001 0.00000 -0.00001 -0.00001 2.10877 A2 2.12106 -0.00001 0.00000 0.00005 0.00005 2.12111 A3 2.05335 0.00000 0.00000 -0.00004 -0.00004 2.05331 A4 2.12254 -0.00001 0.00000 0.00000 0.00000 2.12254 A5 2.11842 0.00000 0.00000 0.00005 0.00005 2.11847 A6 2.04205 0.00001 0.00000 -0.00005 -0.00005 2.04201 A7 2.05094 -0.00001 0.00000 0.00002 0.00002 2.05096 A8 2.10296 0.00004 0.00000 0.00000 0.00000 2.10296 A9 2.12256 -0.00003 0.00000 0.00001 0.00001 2.12257 A10 2.06222 0.00001 0.00000 -0.00006 -0.00006 2.06216 A11 2.11007 -0.00006 0.00000 0.00016 0.00016 2.11023 A12 2.10294 0.00004 0.00000 -0.00006 -0.00006 2.10288 A13 2.12391 -0.00002 0.00000 0.00002 0.00002 2.12393 A14 2.04201 0.00001 0.00000 -0.00004 -0.00004 2.04197 A15 2.11721 0.00001 0.00000 0.00002 0.00002 2.11722 A16 2.09756 0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05848 0.00000 0.00000 -0.00006 -0.00006 2.05843 A18 2.12714 -0.00001 0.00000 0.00003 0.00003 2.12717 A19 2.14671 -0.00002 0.00000 0.00011 0.00011 2.14683 A20 2.12618 0.00001 0.00000 0.00016 0.00016 2.12634 A21 1.94790 0.00000 0.00000 0.00010 0.00010 1.94799 A22 2.13136 0.00004 0.00000 -0.00023 -0.00023 2.13114 A23 1.67186 -0.00002 0.00000 0.00054 0.00054 1.67240 A24 2.16436 -0.00005 0.00000 0.00003 0.00003 2.16439 A25 1.72912 -0.00003 0.00000 -0.00064 -0.00064 1.72848 A26 1.97810 0.00001 0.00000 0.00019 0.00019 1.97829 A27 1.43404 0.00004 0.00000 0.00012 0.00012 1.43416 A28 2.24687 0.00003 0.00000 0.00027 0.00027 2.24714 A29 2.12793 0.00005 0.00000 0.00028 0.00028 2.12821 D1 -0.01905 0.00000 0.00000 -0.00005 -0.00005 -0.01910 D2 -3.13977 0.00000 0.00000 -0.00013 -0.00013 -3.13990 D3 3.12294 -0.00001 0.00000 -0.00005 -0.00005 3.12289 D4 0.00222 -0.00001 0.00000 -0.00013 -0.00013 0.00209 D5 0.00667 -0.00002 0.00000 -0.00016 -0.00016 0.00650 D6 -3.13288 -0.00002 0.00000 -0.00028 -0.00028 -3.13317 D7 -3.13531 -0.00001 0.00000 -0.00016 -0.00016 -3.13548 D8 0.00832 -0.00001 0.00000 -0.00029 -0.00029 0.00804 D9 0.00613 0.00003 0.00000 0.00022 0.00022 0.00635 D10 3.02535 0.00006 0.00000 0.00045 0.00045 3.02580 D11 3.12773 0.00003 0.00000 0.00029 0.00029 3.12802 D12 -0.13624 0.00005 0.00000 0.00052 0.00052 -0.13571 D13 0.01797 -0.00004 0.00000 -0.00018 -0.00018 0.01780 D14 3.02496 -0.00002 0.00000 0.00016 0.00016 3.02511 D15 -2.99978 -0.00007 0.00000 -0.00041 -0.00041 -3.00019 D16 0.00720 -0.00005 0.00000 -0.00008 -0.00008 0.00712 D17 2.77122 -0.00003 0.00000 0.00070 0.00070 2.77192 D18 0.03323 -0.00001 0.00000 -0.00047 -0.00047 0.03276 D19 -0.49785 0.00000 0.00000 0.00094 0.00094 -0.49691 D20 3.04735 0.00001 0.00000 -0.00023 -0.00023 3.04712 D21 -0.03075 0.00002 0.00000 -0.00003 -0.00003 -0.03078 D22 3.12183 0.00001 0.00000 0.00001 0.00001 3.12184 D23 -3.03831 0.00001 0.00000 -0.00038 -0.00038 -3.03868 D24 0.11427 0.00000 0.00000 -0.00034 -0.00034 0.11394 D25 -2.90533 0.00000 0.00000 0.00050 0.00050 -2.90484 D26 -1.08107 -0.00004 0.00000 0.00002 0.00002 -1.08104 D27 0.39270 -0.00001 0.00000 0.00053 0.00053 0.39323 D28 0.09852 0.00001 0.00000 0.00084 0.00084 0.09935 D29 1.92278 -0.00003 0.00000 0.00037 0.00037 1.92315 D30 -2.88664 0.00001 0.00000 0.00088 0.00088 -2.88576 D31 0.01873 0.00001 0.00000 0.00020 0.00020 0.01893 D32 -3.12499 0.00001 0.00000 0.00033 0.00033 -3.12466 D33 -3.13432 0.00002 0.00000 0.00016 0.00016 -3.13416 D34 0.00514 0.00002 0.00000 0.00028 0.00028 0.00543 D35 0.99168 -0.00010 0.00000 -0.00195 -0.00195 0.98973 D36 -3.12952 -0.00006 0.00000 -0.00219 -0.00219 -3.13171 D37 -1.16572 -0.00005 0.00000 -0.00193 -0.00193 -1.16765 D38 1.81911 -0.00007 0.00000 0.00177 0.00177 1.82088 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003277 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-2.536370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038626 0.194085 -0.078323 2 6 0 -1.204399 -0.282383 0.419585 3 6 0 -2.237850 0.611037 0.937973 4 6 0 -1.973141 2.045581 0.893490 5 6 0 -0.710800 2.494989 0.316893 6 6 0 0.216495 1.618275 -0.136145 7 1 0 -4.127724 0.638684 1.990709 8 1 0 0.738622 -0.474493 -0.448912 9 1 0 -1.405146 -1.351848 0.468789 10 6 0 -3.461930 0.116922 1.311119 11 6 0 -2.943763 2.951395 1.233550 12 1 0 -0.540696 3.571504 0.275836 13 1 0 1.165185 1.949568 -0.552384 14 1 0 -2.850936 4.007254 1.007413 15 16 0 -4.754691 1.047765 -0.416348 16 8 0 -4.272018 2.411334 -0.269825 17 8 0 -6.031535 0.509742 -0.071483 18 1 0 -3.794493 2.720329 1.864175 19 1 0 -3.689607 -0.940363 1.263174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354238 0.000000 3 C 2.458311 1.461145 0.000000 4 C 2.848650 2.496991 1.459441 0.000000 5 C 2.429439 2.822761 2.503377 1.458744 0.000000 6 C 1.448015 2.437268 2.862178 2.457080 1.354160 7 H 4.604268 3.444216 2.163479 2.797405 4.233543 8 H 1.090159 2.136943 3.458498 3.937826 3.391918 9 H 2.134624 1.089255 2.183219 3.470664 3.911949 10 C 3.695337 2.459822 1.371772 2.471970 3.769934 11 C 4.214688 3.761017 2.462307 1.370492 2.456560 12 H 3.432850 3.913260 3.476078 2.182163 1.090644 13 H 2.180737 3.397242 3.948857 3.456711 2.138328 14 H 4.860881 4.632236 3.451809 2.152130 2.709971 15 S 4.804612 3.882351 2.891263 3.232388 4.357195 16 O 4.782726 4.140252 2.972824 2.602290 3.610195 17 O 6.001220 4.916285 3.926997 4.445283 5.692298 18 H 4.925621 4.220391 2.780306 2.171368 3.457458 19 H 4.051697 2.705705 2.149464 3.463926 4.644392 6 7 8 9 10 6 C 0.000000 7 H 4.935113 0.000000 8 H 2.179477 5.556279 0.000000 9 H 3.437629 3.700120 2.491519 0.000000 10 C 4.228409 1.085062 4.592616 2.664050 0.000000 11 C 3.693305 2.706230 5.303522 4.633584 2.882490 12 H 2.134987 4.940545 4.304882 5.002389 4.641073 13 H 1.087668 6.016695 2.463480 4.306825 5.314266 14 H 4.052663 3.734210 5.923839 5.576773 3.949713 15 S 5.011655 2.520785 5.700423 4.214387 2.349860 16 O 4.559996 2.876303 5.785031 4.788114 2.901716 17 O 6.345936 2.809583 6.851730 5.016062 2.944277 18 H 4.615607 2.111942 6.008859 4.923281 2.682200 19 H 4.874664 1.792942 4.770481 2.453391 1.082583 11 12 13 14 15 11 C 0.000000 12 H 2.660166 0.000000 13 H 4.590933 2.495326 0.000000 14 H 1.083787 2.462172 4.774543 0.000000 15 S 3.102487 4.960456 5.989715 3.796044 0.000000 16 O 2.077514 3.945441 5.464086 2.489533 1.453878 17 O 4.147182 6.296374 7.355076 4.849002 1.427842 18 H 1.083891 3.719478 5.570658 1.811220 2.986676 19 H 3.962693 5.589939 5.934387 5.024708 2.812090 16 17 18 19 16 O 0.000000 17 O 2.598325 0.000000 18 H 2.208498 3.692942 0.000000 19 H 3.731375 3.060839 3.711181 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 2.719571 -1.137891 -0.451836 2 6 0 1.568151 -1.555088 0.126213 3 6 0 0.585513 -0.607451 0.647128 4 6 0 0.884905 0.814864 0.515405 5 6 0 2.128100 1.198309 -0.144422 6 6 0 3.008453 0.273686 -0.595861 7 1 0 -1.247994 -0.472648 1.787619 8 1 0 3.459654 -1.846276 -0.824550 9 1 0 1.342354 -2.614527 0.240580 10 6 0 -0.630819 -1.046910 1.104482 11 6 0 -0.043599 1.764061 0.854747 12 1 0 2.323893 2.266073 -0.249540 13 1 0 3.943441 0.556281 -1.074358 14 1 0 0.065247 2.804050 0.569847 15 16 0 -1.983685 -0.168097 -0.604109 16 8 0 -1.458971 1.186799 -0.552220 17 8 0 -3.255254 -0.651314 -0.170121 18 1 0 -0.867454 1.589569 1.537122 19 1 0 -0.888043 -2.098334 1.122622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0102025 0.6908718 0.5920672 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 337.3104690004 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000038 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372704128762E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9999 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 0.000004087 -0.000005002 0.000011976 2 6 0.000005009 -0.000000448 0.000008900 3 6 0.000006261 0.000005042 -0.000043346 4 6 -0.000019039 -0.000012667 -0.000024641 5 6 0.000021788 0.000003166 0.000040109 6 6 -0.000011189 0.000004176 -0.000015077 7 1 0.000009464 0.000000108 0.000011311 8 1 -0.000001304 0.000000516 -0.000002529 9 1 -0.000018290 0.000001465 -0.000040009 10 6 -0.000035557 0.000008252 0.000064750 11 6 0.000040945 0.000017744 -0.000005661 12 1 -0.000005752 0.000000204 -0.000011582 13 1 0.000011415 -0.000001396 0.000024551 14 1 -0.000015211 -0.000000477 -0.000005985 15 16 0.000010086 0.000014076 -0.000060552 16 8 -0.000043287 -0.000029043 0.000020905 17 8 0.000037162 -0.000003298 0.000022977 18 1 0.000001276 -0.000001752 -0.000000990 19 1 0.000002135 -0.000000667 0.000004894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064750 RMS 0.000021268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000104261 RMS 0.000029191 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06394 0.00615 0.00922 0.01231 0.01544 Eigenvalues --- 0.01941 0.02213 0.02341 0.02513 0.02793 Eigenvalues --- 0.02989 0.03204 0.03535 0.03588 0.05287 Eigenvalues --- 0.06208 0.06915 0.08632 0.09043 0.10138 Eigenvalues --- 0.10554 0.10952 0.11082 0.11159 0.12917 Eigenvalues --- 0.14547 0.15233 0.15595 0.16653 0.17104 Eigenvalues --- 0.24954 0.25654 0.25946 0.26257 0.26521 Eigenvalues --- 0.26949 0.27135 0.27586 0.28074 0.28422 Eigenvalues --- 0.37931 0.39733 0.45107 0.47045 0.48932 Eigenvalues --- 0.51688 0.57853 0.63320 0.69156 0.83033 Eigenvalues --- 2.43710 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 D27 1 -0.75006 -0.25532 0.23811 -0.23087 0.17278 A28 R9 R7 D30 D18 1 -0.15708 0.15431 0.14036 0.12490 0.11141 RFO step: Lambda0=6.305178601D-11 Lambda=-4.07605277D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082222 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00001 0.00000 0.00005 0.00005 2.55919 R2 2.73635 0.00002 0.00000 -0.00003 -0.00003 2.73632 R3 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76116 0.00000 0.00000 -0.00002 -0.00002 2.76114 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75794 -0.00002 0.00000 0.00003 0.00003 2.75798 R7 2.59227 0.00004 0.00000 -0.00006 -0.00006 2.59222 R8 2.75663 -0.00001 0.00000 -0.00005 -0.00005 2.75658 R9 2.58985 -0.00003 0.00000 0.00007 0.00007 2.58992 R10 2.55899 0.00000 0.00000 0.00006 0.00006 2.55905 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R13 2.05047 0.00000 0.00000 -0.00003 -0.00003 2.05044 R14 2.04579 0.00000 0.00000 -0.00002 -0.00002 2.04577 R15 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R16 3.92593 0.00001 0.00000 -0.00070 -0.00070 3.92523 R17 2.04826 0.00000 0.00000 0.00002 0.00002 2.04828 R18 2.74743 -0.00002 0.00000 -0.00030 -0.00030 2.74714 R19 2.69823 -0.00003 0.00000 -0.00008 -0.00008 2.69815 A1 2.10877 0.00001 0.00000 0.00000 0.00000 2.10876 A2 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A3 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 A4 2.12254 -0.00001 0.00000 0.00000 0.00000 2.12253 A5 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 A6 2.04201 0.00001 0.00000 0.00001 0.00001 2.04201 A7 2.05096 -0.00001 0.00000 0.00000 0.00000 2.05096 A8 2.10296 0.00005 0.00000 0.00004 0.00004 2.10300 A9 2.12257 -0.00004 0.00000 -0.00001 -0.00001 2.12256 A10 2.06216 0.00003 0.00000 0.00001 0.00001 2.06217 A11 2.11023 -0.00010 0.00000 0.00011 0.00011 2.11033 A12 2.10288 0.00007 0.00000 -0.00006 -0.00006 2.10282 A13 2.12393 -0.00002 0.00000 -0.00001 -0.00001 2.12393 A14 2.04197 0.00001 0.00000 0.00002 0.00002 2.04200 A15 2.11722 0.00001 0.00000 -0.00002 -0.00002 2.11721 A16 2.09759 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12716 A19 2.14683 -0.00001 0.00000 0.00001 0.00001 2.14684 A20 2.12634 0.00000 0.00000 0.00011 0.00011 2.12645 A21 1.94799 0.00000 0.00000 0.00012 0.00012 1.94811 A22 2.13114 0.00006 0.00000 -0.00003 -0.00003 2.13110 A23 1.67240 -0.00008 0.00000 0.00084 0.00084 1.67324 A24 2.16439 -0.00005 0.00000 -0.00002 -0.00002 2.16437 A25 1.72848 0.00003 0.00000 -0.00051 -0.00051 1.72797 A26 1.97829 -0.00001 0.00000 0.00002 0.00002 1.97831 A27 1.43416 0.00003 0.00000 -0.00012 -0.00012 1.43404 A28 2.24714 0.00002 0.00000 0.00036 0.00036 2.24749 A29 2.12821 -0.00004 0.00000 0.00040 0.00040 2.12861 D1 -0.01910 -0.00001 0.00000 -0.00009 -0.00009 -0.01919 D2 -3.13990 -0.00001 0.00000 -0.00020 -0.00020 -3.14010 D3 3.12289 -0.00001 0.00000 0.00002 0.00002 3.12291 D4 0.00209 -0.00001 0.00000 -0.00010 -0.00010 0.00199 D5 0.00650 -0.00001 0.00000 -0.00053 -0.00053 0.00597 D6 -3.13317 -0.00001 0.00000 -0.00063 -0.00063 -3.13380 D7 -3.13548 -0.00001 0.00000 -0.00063 -0.00063 -3.13611 D8 0.00804 -0.00001 0.00000 -0.00073 -0.00073 0.00731 D9 0.00635 0.00003 0.00000 0.00076 0.00076 0.00712 D10 3.02580 0.00004 0.00000 0.00098 0.00098 3.02678 D11 3.12802 0.00003 0.00000 0.00087 0.00087 3.12889 D12 -0.13571 0.00004 0.00000 0.00109 0.00109 -0.13462 D13 0.01780 -0.00003 0.00000 -0.00083 -0.00083 0.01697 D14 3.02511 -0.00002 0.00000 -0.00037 -0.00037 3.02474 D15 -3.00019 -0.00004 0.00000 -0.00106 -0.00106 -3.00125 D16 0.00712 -0.00004 0.00000 -0.00060 -0.00060 0.00653 D17 2.77192 -0.00002 0.00000 0.00052 0.00052 2.77244 D18 0.03276 0.00000 0.00000 -0.00027 -0.00027 0.03249 D19 -0.49691 0.00000 0.00000 0.00075 0.00075 -0.49616 D20 3.04712 0.00001 0.00000 -0.00004 -0.00004 3.04707 D21 -0.03078 0.00001 0.00000 0.00025 0.00025 -0.03052 D22 3.12184 0.00000 0.00000 0.00038 0.00038 3.12222 D23 -3.03868 0.00002 0.00000 -0.00022 -0.00022 -3.03890 D24 0.11394 0.00001 0.00000 -0.00009 -0.00009 0.11385 D25 -2.90484 0.00002 0.00000 0.00076 0.00076 -2.90408 D26 -1.08104 0.00001 0.00000 0.00071 0.00071 -1.08034 D27 0.39323 -0.00002 0.00000 0.00112 0.00112 0.39435 D28 0.09935 0.00002 0.00000 0.00124 0.00124 0.10059 D29 1.92315 0.00001 0.00000 0.00118 0.00118 1.92433 D30 -2.88576 -0.00001 0.00000 0.00159 0.00159 -2.88417 D31 0.01893 0.00001 0.00000 0.00043 0.00043 0.01936 D32 -3.12466 0.00001 0.00000 0.00054 0.00054 -3.12412 D33 -3.13416 0.00002 0.00000 0.00030 0.00030 -3.13386 D34 0.00543 0.00002 0.00000 0.00041 0.00041 0.00584 D35 0.98973 -0.00009 0.00000 -0.00226 -0.00226 0.98747 D36 -3.13171 -0.00004 0.00000 -0.00219 -0.00219 -3.13390 D37 -1.16765 -0.00004 0.00000 -0.00215 -0.00215 -1.16980 D38 1.82088 -0.00007 0.00000 0.00203 0.00203 1.82290 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-2.037717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038611 0.194037 -0.078483 2 6 0 -1.204579 -0.282383 0.419085 3 6 0 -2.237848 0.611046 0.937788 4 6 0 -1.973172 2.045610 0.893122 5 6 0 -0.710614 2.494958 0.317016 6 6 0 0.216824 1.618177 -0.135694 7 1 0 -4.127374 0.639036 1.991079 8 1 0 0.738496 -0.474562 -0.449321 9 1 0 -1.405643 -1.351816 0.467658 10 6 0 -3.461685 0.116954 1.311653 11 6 0 -2.943752 2.951575 1.233046 12 1 0 -0.540366 3.571453 0.276139 13 1 0 1.165890 1.949411 -0.551116 14 1 0 -2.851124 4.007281 1.006108 15 16 0 -4.755053 1.048008 -0.416244 16 8 0 -4.273543 2.411691 -0.268519 17 8 0 -6.031415 0.508287 -0.072430 18 1 0 -3.793969 2.720910 1.864526 19 1 0 -3.689516 -0.940296 1.263868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354264 0.000000 3 C 2.458322 1.461134 0.000000 4 C 2.848660 2.496997 1.459459 0.000000 5 C 2.429454 2.822772 2.503382 1.458720 0.000000 6 C 1.447997 2.437272 2.862182 2.457080 1.354190 7 H 4.604247 3.444257 2.163449 2.797239 4.233341 8 H 1.090156 2.136961 3.458503 3.937837 3.391937 9 H 2.134645 1.089253 2.183212 3.470678 3.911959 10 C 3.695383 2.459812 1.371743 2.471953 3.769959 11 C 4.214732 3.761082 2.462428 1.370528 2.456524 12 H 3.432849 3.913268 3.476094 2.182155 1.090641 13 H 2.180721 3.397252 3.948859 3.456702 2.138351 14 H 4.860803 4.632162 3.451838 2.152143 2.709936 15 S 4.805016 3.882471 2.891481 3.232415 4.357616 16 O 4.784219 4.141181 2.973475 2.602908 3.611682 17 O 6.001041 4.915800 3.927117 4.445783 5.692930 18 H 4.925758 4.220665 2.780626 2.171395 3.457299 19 H 4.051879 2.705812 2.149495 3.463946 4.644496 6 7 8 9 10 6 C 0.000000 7 H 4.934970 0.000000 8 H 2.179463 5.556288 0.000000 9 H 3.437629 3.700286 2.491537 0.000000 10 C 4.228464 1.085048 4.592651 2.664005 0.000000 11 C 3.693323 2.706180 5.303557 4.633656 2.882621 12 H 2.135001 4.940315 4.304883 5.002395 4.641115 13 H 1.087667 6.016517 2.463468 4.306830 5.314344 14 H 4.052633 3.734174 5.923729 5.576671 3.949783 15 S 5.012321 2.521199 5.700736 4.214141 2.350593 16 O 4.561874 2.875666 5.786508 4.788610 2.902046 17 O 6.346364 2.810789 6.851258 5.014922 2.944883 18 H 4.615556 2.112197 6.009007 4.923661 2.682660 19 H 4.874838 1.792998 4.770662 2.453441 1.082575 11 12 13 14 15 11 C 0.000000 12 H 2.660110 0.000000 13 H 4.590939 2.495332 0.000000 14 H 1.083788 2.462195 4.774535 0.000000 15 S 3.102344 4.960923 5.990683 3.795435 0.000000 16 O 2.077142 3.946937 5.466351 2.488746 1.453721 17 O 4.148203 6.297309 7.355758 4.849789 1.427798 18 H 1.083902 3.719184 5.570524 1.811240 2.987339 19 H 3.962798 5.590047 5.934605 5.024725 2.812739 16 17 18 19 16 O 0.000000 17 O 2.598367 0.000000 18 H 2.208051 3.695086 0.000000 19 H 3.731637 3.060812 3.711620 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 2.719644 -1.138143 -0.451876 2 6 0 1.568017 -1.555120 0.125980 3 6 0 0.585644 -0.607300 0.647032 4 6 0 0.885058 0.814982 0.514802 5 6 0 2.128484 1.198180 -0.144678 6 6 0 3.008931 0.273361 -0.595626 7 1 0 -1.247426 -0.471797 1.788087 8 1 0 3.459523 -1.846674 -0.824705 9 1 0 1.341826 -2.614514 0.239973 10 6 0 -0.630412 -1.046547 1.105235 11 6 0 -0.043346 1.764441 0.853828 12 1 0 2.324477 2.265897 -0.249865 13 1 0 3.944329 0.555778 -1.073424 14 1 0 0.065296 2.804175 0.567914 15 16 0 -1.983927 -0.167838 -0.603903 16 8 0 -1.460243 1.187253 -0.551083 17 8 0 -3.255117 -0.652660 -0.170740 18 1 0 -0.866617 1.590569 1.537082 19 1 0 -0.887831 -2.097908 1.123784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100572 0.6907800 0.5919387 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 337.3002310874 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000030 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372727242512E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9999 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 -0.000029201 -0.000026415 0.000023132 2 6 0.000037820 0.000004088 -0.000017757 3 6 -0.000022099 0.000017594 -0.000008483 4 6 -0.000040822 0.000011066 -0.000012614 5 6 0.000045462 -0.000020214 0.000002357 6 6 -0.000026924 0.000036324 0.000000239 7 1 0.000010074 -0.000005640 0.000006846 8 1 -0.000000144 -0.000000658 0.000001441 9 1 -0.000013751 0.000001449 -0.000032435 10 6 -0.000030053 0.000024450 0.000033029 11 6 0.000067453 -0.000002687 0.000031500 12 1 -0.000004044 -0.000000230 -0.000009492 13 1 0.000006369 -0.000000078 0.000015788 14 1 -0.000007497 0.000002136 0.000007979 15 16 -0.000035385 -0.000075802 -0.000044829 16 8 0.000002482 0.000044604 -0.000007000 17 8 0.000042402 -0.000003917 0.000022895 18 1 -0.000006980 -0.000010260 -0.000019704 19 1 0.000004839 0.000004192 0.000007108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075802 RMS 0.000024887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136378 RMS 0.000036059 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00741 0.00824 0.01230 0.01521 Eigenvalues --- 0.02071 0.02217 0.02449 0.02510 0.02789 Eigenvalues --- 0.02912 0.03007 0.03525 0.03678 0.05304 Eigenvalues --- 0.06151 0.06901 0.08555 0.08980 0.10161 Eigenvalues --- 0.10421 0.10952 0.11078 0.11160 0.12918 Eigenvalues --- 0.14469 0.15229 0.15595 0.16526 0.16978 Eigenvalues --- 0.25002 0.25659 0.25938 0.26258 0.26536 Eigenvalues --- 0.26945 0.27179 0.27585 0.28074 0.28446 Eigenvalues --- 0.37881 0.39701 0.45091 0.47047 0.48914 Eigenvalues --- 0.51676 0.57846 0.62992 0.69137 0.82861 Eigenvalues --- 2.43178 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.74386 -0.25659 -0.23667 0.23290 0.16105 A28 R9 R7 D30 D18 1 -0.15609 0.15398 0.14158 0.11550 0.11027 RFO step: Lambda0=7.510960950D-10 Lambda=-2.62043501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083372 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00003 0.00000 -0.00009 -0.00009 2.55910 R2 2.73632 0.00003 0.00000 0.00006 0.00006 2.73638 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76114 0.00001 0.00000 0.00006 0.00006 2.76121 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R6 2.75798 -0.00004 0.00000 -0.00005 -0.00005 2.75792 R7 2.59222 0.00002 0.00000 -0.00003 -0.00003 2.59219 R8 2.75658 0.00000 0.00000 0.00007 0.00007 2.75665 R9 2.58992 -0.00008 0.00000 -0.00005 -0.00005 2.58987 R10 2.55905 -0.00003 0.00000 -0.00009 -0.00009 2.55896 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R13 2.05044 0.00000 0.00000 -0.00001 -0.00001 2.05044 R14 2.04577 -0.00001 0.00000 0.00001 0.00001 2.04578 R15 2.04806 0.00000 0.00000 0.00001 0.00001 2.04808 R16 3.92523 0.00002 0.00000 0.00033 0.00033 3.92556 R17 2.04828 0.00000 0.00000 -0.00002 -0.00002 2.04826 R18 2.74714 0.00007 0.00000 0.00030 0.00030 2.74744 R19 2.69815 -0.00003 0.00000 -0.00001 -0.00001 2.69814 A1 2.10876 0.00001 0.00000 0.00000 0.00000 2.10876 A2 2.12111 -0.00001 0.00000 0.00002 0.00002 2.12112 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05330 A4 2.12253 -0.00001 0.00000 0.00002 0.00002 2.12255 A5 2.11847 0.00000 0.00000 0.00000 0.00000 2.11847 A6 2.04201 0.00001 0.00000 -0.00002 -0.00002 2.04200 A7 2.05096 -0.00001 0.00000 -0.00001 -0.00001 2.05095 A8 2.10300 0.00005 0.00000 -0.00006 -0.00006 2.10294 A9 2.12256 -0.00004 0.00000 0.00005 0.00005 2.12261 A10 2.06217 0.00003 0.00000 -0.00001 -0.00001 2.06216 A11 2.11033 -0.00013 0.00000 0.00002 0.00002 2.11035 A12 2.10282 0.00010 0.00000 0.00000 0.00000 2.10281 A13 2.12393 -0.00002 0.00000 0.00003 0.00003 2.12395 A14 2.04200 0.00001 0.00000 -0.00003 -0.00003 2.04197 A15 2.11721 0.00001 0.00000 0.00000 0.00000 2.11721 A16 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 A18 2.12716 0.00000 0.00000 0.00002 0.00002 2.12718 A19 2.14684 -0.00001 0.00000 0.00002 0.00002 2.14686 A20 2.12645 0.00000 0.00000 0.00000 0.00000 2.12645 A21 1.94811 0.00000 0.00000 -0.00003 -0.00003 1.94808 A22 2.13110 0.00006 0.00000 -0.00011 -0.00011 2.13099 A23 1.67324 -0.00014 0.00000 0.00018 0.00018 1.67342 A24 2.16437 -0.00005 0.00000 0.00008 0.00008 2.16444 A25 1.72797 0.00007 0.00000 -0.00012 -0.00012 1.72785 A26 1.97831 0.00000 0.00000 0.00007 0.00007 1.97838 A27 1.43404 0.00003 0.00000 -0.00031 -0.00031 1.43373 A28 2.24749 0.00002 0.00000 -0.00007 -0.00007 2.24742 A29 2.12861 -0.00009 0.00000 -0.00010 -0.00010 2.12851 D1 -0.01919 -0.00001 0.00000 0.00027 0.00027 -0.01892 D2 -3.14010 -0.00001 0.00000 0.00013 0.00013 -3.13998 D3 3.12291 -0.00001 0.00000 0.00031 0.00031 3.12321 D4 0.00199 -0.00001 0.00000 0.00017 0.00017 0.00216 D5 0.00597 -0.00001 0.00000 -0.00057 -0.00057 0.00540 D6 -3.13380 0.00000 0.00000 -0.00076 -0.00076 -3.13456 D7 -3.13611 -0.00001 0.00000 -0.00061 -0.00061 -3.13672 D8 0.00731 -0.00001 0.00000 -0.00080 -0.00080 0.00651 D9 0.00712 0.00002 0.00000 0.00054 0.00054 0.00766 D10 3.02678 0.00002 0.00000 0.00044 0.00044 3.02723 D11 3.12889 0.00002 0.00000 0.00068 0.00068 3.12957 D12 -0.13462 0.00002 0.00000 0.00058 0.00058 -0.13405 D13 0.01697 -0.00002 0.00000 -0.00104 -0.00104 0.01593 D14 3.02474 -0.00002 0.00000 -0.00097 -0.00097 3.02378 D15 -3.00125 -0.00003 0.00000 -0.00093 -0.00093 -3.00218 D16 0.00653 -0.00003 0.00000 -0.00085 -0.00085 0.00567 D17 2.77244 -0.00001 0.00000 0.00048 0.00048 2.77292 D18 0.03249 0.00001 0.00000 0.00053 0.00053 0.03302 D19 -0.49616 -0.00001 0.00000 0.00036 0.00036 -0.49580 D20 3.04707 0.00001 0.00000 0.00041 0.00041 3.04749 D21 -0.03052 0.00000 0.00000 0.00078 0.00078 -0.02975 D22 3.12222 0.00000 0.00000 0.00098 0.00098 3.12320 D23 -3.03890 0.00002 0.00000 0.00070 0.00070 -3.03820 D24 0.11385 0.00002 0.00000 0.00090 0.00090 0.11475 D25 -2.90408 0.00002 0.00000 0.00069 0.00069 -2.90339 D26 -1.08034 0.00003 0.00000 0.00064 0.00064 -1.07970 D27 0.39435 -0.00003 0.00000 0.00039 0.00039 0.39474 D28 0.10059 0.00002 0.00000 0.00077 0.00077 0.10136 D29 1.92433 0.00002 0.00000 0.00071 0.00071 1.92504 D30 -2.88417 -0.00003 0.00000 0.00047 0.00047 -2.88370 D31 0.01936 0.00001 0.00000 0.00003 0.00003 0.01939 D32 -3.12412 0.00001 0.00000 0.00023 0.00023 -3.12390 D33 -3.13386 0.00002 0.00000 -0.00018 -0.00018 -3.13404 D34 0.00584 0.00001 0.00000 0.00002 0.00002 0.00586 D35 0.98747 -0.00007 0.00000 -0.00045 -0.00045 0.98702 D36 -3.13390 -0.00003 0.00000 -0.00054 -0.00054 -3.13445 D37 -1.16980 -0.00003 0.00000 -0.00050 -0.00050 -1.17030 D38 1.82290 -0.00008 0.00000 -0.00007 -0.00007 1.82283 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.306461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038958 0.194083 -0.078987 2 6 0 -1.204954 -0.282221 0.418502 3 6 0 -2.237930 0.611258 0.937796 4 6 0 -1.973157 2.045776 0.893147 5 6 0 -0.710225 2.495000 0.317676 6 6 0 0.217018 1.618195 -0.135250 7 1 0 -4.127213 0.639347 1.991509 8 1 0 0.737798 -0.474540 -0.450520 9 1 0 -1.406374 -1.351617 0.466473 10 6 0 -3.461632 0.117174 1.312053 11 6 0 -2.943810 2.951823 1.232528 12 1 0 -0.539515 3.571456 0.277663 13 1 0 1.166419 1.949319 -0.549996 14 1 0 -2.851174 4.007395 1.004934 15 16 0 -4.754929 1.047190 -0.416121 16 8 0 -4.273829 2.411233 -0.268823 17 8 0 -6.031024 0.507168 -0.071801 18 1 0 -3.794180 2.721450 1.863894 19 1 0 -3.689385 -0.940115 1.264606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354218 0.000000 3 C 2.458324 1.461167 0.000000 4 C 2.848673 2.496997 1.459431 0.000000 5 C 2.429436 2.822743 2.503381 1.458755 0.000000 6 C 1.448028 2.437258 2.862187 2.457090 1.354145 7 H 4.604241 3.444305 2.163444 2.797212 4.233316 8 H 1.090158 2.136930 3.458516 3.937856 3.391912 9 H 2.134605 1.089256 2.183234 3.470673 3.911934 10 C 3.695349 2.459786 1.371727 2.471952 3.770025 11 C 4.214661 3.761024 2.462393 1.370499 2.456530 12 H 3.432842 3.913243 3.476084 2.182167 1.090642 13 H 2.180742 3.397230 3.948864 3.456719 2.138321 14 H 4.860534 4.631927 3.451713 2.152060 2.709857 15 S 4.804355 3.881527 2.891092 3.232585 4.358238 16 O 4.783923 4.140665 2.973336 2.603233 3.612516 17 O 6.000244 4.914721 3.926536 4.445753 5.693336 18 H 4.925856 4.220816 2.780734 2.171407 3.457289 19 H 4.051822 2.705756 2.149485 3.463952 4.644576 6 7 8 9 10 6 C 0.000000 7 H 4.934935 0.000000 8 H 2.179483 5.556310 0.000000 9 H 3.437623 3.700356 2.491508 0.000000 10 C 4.228500 1.085045 4.592603 2.663914 0.000000 11 C 3.693266 2.706296 5.303475 4.633589 2.882656 12 H 2.134963 4.940253 4.304865 5.002374 4.641207 13 H 1.087667 6.016462 2.463474 4.306814 5.314399 14 H 4.052419 3.734347 5.923412 5.576414 3.949786 15 S 5.012503 2.521318 5.699728 4.212608 2.350347 16 O 4.562286 2.875791 5.785940 4.787692 2.901989 17 O 6.346372 2.810555 6.850119 5.013204 2.944304 18 H 4.615567 2.112427 6.009134 4.923848 2.682792 19 H 4.874888 1.792981 4.770573 2.453261 1.082581 11 12 13 14 15 11 C 0.000000 12 H 2.660140 0.000000 13 H 4.590903 2.495308 0.000000 14 H 1.083795 2.462261 4.774363 0.000000 15 S 3.102551 4.962153 5.991170 3.795589 0.000000 16 O 2.077316 3.948400 5.467058 2.488802 1.453880 17 O 4.148314 6.298306 7.356063 4.849989 1.427795 18 H 1.083893 3.719070 5.570511 1.811278 2.987416 19 H 3.962839 5.590171 5.934681 5.024727 2.812403 16 17 18 19 16 O 0.000000 17 O 2.598464 0.000000 18 H 2.207890 3.695056 0.000000 19 H 3.731557 3.060047 3.711764 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 2.718952 -1.138829 -0.451952 2 6 0 1.567143 -1.555199 0.125871 3 6 0 0.585341 -0.606879 0.647181 4 6 0 0.885273 0.815232 0.514589 5 6 0 2.129250 1.197785 -0.144306 6 6 0 3.009246 0.272556 -0.595155 7 1 0 -1.247486 -0.470413 1.788500 8 1 0 3.458261 -1.847729 -0.825218 9 1 0 1.340253 -2.614479 0.239559 10 6 0 -0.630713 -1.045621 1.105822 11 6 0 -0.042971 1.765112 0.852759 12 1 0 2.326062 2.265408 -0.248935 13 1 0 3.945118 0.554482 -1.072315 14 1 0 0.065961 2.804567 0.565917 15 16 0 -1.983848 -0.168041 -0.603860 16 8 0 -1.460193 1.187261 -0.551809 17 8 0 -3.254919 -0.652655 -0.170126 18 1 0 -0.866481 1.591958 1.535894 19 1 0 -0.888346 -2.096925 1.124981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100379 0.6908304 0.5919597 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 337.3018893153 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000008 0.000086 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372744548952E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9999 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 0.000011664 0.000003308 0.000002194 2 6 -0.000010716 -0.000005602 0.000002599 3 6 0.000009752 -0.000000348 -0.000008374 4 6 -0.000003097 0.000005672 -0.000028719 5 6 0.000002187 0.000007733 0.000022148 6 6 0.000003533 -0.000006358 -0.000005200 7 1 0.000010702 -0.000003619 0.000013453 8 1 0.000003898 -0.000000070 0.000007390 9 1 -0.000013927 0.000000786 -0.000028827 10 6 -0.000041166 0.000013773 0.000029075 11 6 0.000042840 0.000015131 0.000022369 12 1 -0.000009003 0.000001073 -0.000017610 13 1 0.000004112 -0.000000920 0.000007816 14 1 -0.000007575 0.000007403 0.000025296 15 16 0.000012056 0.000042191 -0.000029913 16 8 -0.000029779 -0.000070154 -0.000017060 17 8 0.000023666 -0.000001637 0.000019956 18 1 -0.000010700 -0.000011652 -0.000020666 19 1 0.000001554 0.000003290 0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070154 RMS 0.000018956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105583 RMS 0.000026829 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05701 0.00563 0.00827 0.01234 0.01502 Eigenvalues --- 0.02133 0.02217 0.02448 0.02558 0.02801 Eigenvalues --- 0.02862 0.03003 0.03536 0.03748 0.05316 Eigenvalues --- 0.05958 0.06915 0.08461 0.08955 0.10150 Eigenvalues --- 0.10273 0.10952 0.11077 0.11160 0.12919 Eigenvalues --- 0.14380 0.15225 0.15595 0.16348 0.16918 Eigenvalues --- 0.25010 0.25662 0.25926 0.26261 0.26547 Eigenvalues --- 0.26942 0.27214 0.27584 0.28075 0.28491 Eigenvalues --- 0.37844 0.39873 0.45090 0.47049 0.48897 Eigenvalues --- 0.51655 0.57836 0.62635 0.69165 0.82656 Eigenvalues --- 2.42072 Eigenvectors required to have negative eigenvalues: R16 D19 R18 D17 A28 1 0.74540 0.25017 -0.23834 0.23754 0.15431 R9 D27 R7 D30 D37 1 -0.15312 -0.14391 -0.14167 -0.10780 -0.10625 RFO step: Lambda0=4.991666802D-13 Lambda=-2.39947562D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112275 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00002 0.00000 0.00006 0.00006 2.55916 R2 2.73638 0.00001 0.00000 -0.00003 -0.00003 2.73635 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76121 0.00000 0.00000 -0.00004 -0.00004 2.76117 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75792 -0.00002 0.00000 0.00001 0.00001 2.75794 R7 2.59219 0.00003 0.00000 0.00007 0.00007 2.59226 R8 2.75665 -0.00001 0.00000 -0.00002 -0.00002 2.75663 R9 2.58987 -0.00003 0.00000 0.00000 0.00000 2.58987 R10 2.55896 0.00001 0.00000 0.00005 0.00005 2.55901 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 R15 2.04808 0.00000 0.00000 -0.00001 -0.00001 2.04806 R16 3.92556 0.00002 0.00000 0.00069 0.00069 3.92625 R17 2.04826 0.00000 0.00000 0.00002 0.00002 2.04829 R18 2.74744 -0.00005 0.00000 -0.00027 -0.00027 2.74717 R19 2.69814 -0.00002 0.00000 0.00005 0.00005 2.69819 A1 2.10876 0.00001 0.00000 0.00001 0.00001 2.10877 A2 2.12112 0.00000 0.00000 -0.00001 -0.00001 2.12112 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 A4 2.12255 -0.00001 0.00000 -0.00001 -0.00001 2.12254 A5 2.11847 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04200 0.00000 0.00000 0.00001 0.00001 2.04201 A7 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 A8 2.10294 0.00004 0.00000 0.00000 0.00000 2.10294 A9 2.12261 -0.00004 0.00000 -0.00003 -0.00003 2.12258 A10 2.06216 0.00003 0.00000 0.00004 0.00004 2.06221 A11 2.11035 -0.00011 0.00000 -0.00002 -0.00002 2.11033 A12 2.10281 0.00008 0.00000 0.00000 0.00001 2.10282 A13 2.12395 -0.00002 0.00000 -0.00003 -0.00003 2.12393 A14 2.04197 0.00001 0.00000 0.00001 0.00001 2.04198 A15 2.11721 0.00001 0.00000 0.00002 0.00002 2.11723 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05841 A18 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A19 2.14686 -0.00001 0.00000 -0.00006 -0.00006 2.14680 A20 2.12645 0.00000 0.00000 0.00000 0.00000 2.12645 A21 1.94808 0.00000 0.00000 -0.00007 -0.00007 1.94801 A22 2.13099 0.00005 0.00000 0.00013 0.00013 2.13112 A23 1.67342 -0.00010 0.00000 0.00018 0.00018 1.67360 A24 2.16444 -0.00004 0.00000 0.00001 0.00001 2.16445 A25 1.72785 0.00005 0.00000 0.00032 0.00032 1.72817 A26 1.97838 -0.00001 0.00000 -0.00012 -0.00012 1.97825 A27 1.43373 0.00002 0.00000 -0.00067 -0.00067 1.43307 A28 2.24742 0.00001 0.00000 -0.00007 -0.00007 2.24735 A29 2.12851 -0.00005 0.00000 -0.00010 -0.00010 2.12840 D1 -0.01892 -0.00001 0.00000 0.00010 0.00010 -0.01883 D2 -3.13998 -0.00001 0.00000 -0.00003 -0.00003 -3.14000 D3 3.12321 -0.00001 0.00000 0.00020 0.00020 3.12342 D4 0.00216 -0.00001 0.00000 0.00008 0.00008 0.00224 D5 0.00540 -0.00001 0.00000 -0.00078 -0.00078 0.00462 D6 -3.13456 0.00000 0.00000 -0.00094 -0.00094 -3.13550 D7 -3.13672 -0.00001 0.00000 -0.00088 -0.00088 -3.13760 D8 0.00651 0.00000 0.00000 -0.00105 -0.00105 0.00546 D9 0.00766 0.00002 0.00000 0.00108 0.00108 0.00874 D10 3.02723 0.00002 0.00000 0.00076 0.00076 3.02799 D11 3.12957 0.00002 0.00000 0.00120 0.00120 3.13077 D12 -0.13405 0.00002 0.00000 0.00088 0.00088 -0.13316 D13 0.01593 -0.00001 0.00000 -0.00158 -0.00158 0.01435 D14 3.02378 -0.00001 0.00000 -0.00136 -0.00136 3.02242 D15 -3.00218 -0.00002 0.00000 -0.00126 -0.00126 -3.00344 D16 0.00567 -0.00002 0.00000 -0.00104 -0.00104 0.00463 D17 2.77292 -0.00002 0.00000 0.00036 0.00036 2.77327 D18 0.03302 0.00000 0.00000 0.00078 0.00078 0.03380 D19 -0.49580 -0.00001 0.00000 0.00003 0.00003 -0.49577 D20 3.04749 0.00001 0.00000 0.00045 0.00045 3.04794 D21 -0.02975 0.00000 0.00000 0.00097 0.00097 -0.02877 D22 3.12320 -0.00001 0.00000 0.00111 0.00111 3.12431 D23 -3.03820 0.00001 0.00000 0.00075 0.00075 -3.03744 D24 0.11475 0.00000 0.00000 0.00089 0.00089 0.11564 D25 -2.90339 0.00000 0.00000 0.00034 0.00034 -2.90305 D26 -1.07970 0.00001 0.00000 0.00088 0.00088 -1.07882 D27 0.39474 -0.00003 0.00000 0.00019 0.00019 0.39493 D28 0.10136 0.00000 0.00000 0.00057 0.00057 0.10192 D29 1.92504 0.00001 0.00000 0.00110 0.00110 1.92615 D30 -2.88370 -0.00003 0.00000 0.00042 0.00042 -2.88328 D31 0.01939 0.00001 0.00000 0.00021 0.00021 0.01961 D32 -3.12390 0.00000 0.00000 0.00039 0.00039 -3.12351 D33 -3.13404 0.00002 0.00000 0.00007 0.00007 -3.13397 D34 0.00586 0.00001 0.00000 0.00024 0.00024 0.00610 D35 0.98702 -0.00005 0.00000 -0.00008 -0.00008 0.98693 D36 -3.13445 -0.00001 0.00000 0.00017 0.00017 -3.13428 D37 -1.17030 -0.00002 0.00000 -0.00006 -0.00006 -1.17036 D38 1.82283 -0.00006 0.00000 -0.00022 -0.00022 1.82261 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003588 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-1.199734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039223 0.194175 -0.079556 2 6 0 -1.205431 -0.282029 0.417611 3 6 0 -2.237940 0.611478 0.937725 4 6 0 -1.973075 2.045982 0.893006 5 6 0 -0.709677 2.495100 0.318502 6 6 0 0.217465 1.618196 -0.134514 7 1 0 -4.126787 0.639800 1.992219 8 1 0 0.737121 -0.474487 -0.451883 9 1 0 -1.407384 -1.351369 0.464574 10 6 0 -3.461573 0.117505 1.312490 11 6 0 -2.943912 2.952105 1.231658 12 1 0 -0.538469 3.571508 0.279406 13 1 0 1.167367 1.949188 -0.548220 14 1 0 -2.851378 4.007611 1.003746 15 16 0 -4.755042 1.046138 -0.415685 16 8 0 -4.274254 2.410256 -0.269457 17 8 0 -6.030947 0.506125 -0.070537 18 1 0 -3.794594 2.721902 1.862687 19 1 0 -3.689319 -0.939809 1.265509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458324 1.461146 0.000000 4 C 2.848657 2.496981 1.459437 0.000000 5 C 2.429447 2.822771 2.503409 1.458744 0.000000 6 C 1.448014 2.437279 2.862200 2.457084 1.354170 7 H 4.604238 3.444340 2.163447 2.797158 4.233214 8 H 1.090159 2.136953 3.458514 3.937849 3.391926 9 H 2.134631 1.089256 2.183224 3.470671 3.911963 10 C 3.695423 2.459799 1.371764 2.471967 3.770133 11 C 4.214579 3.760932 2.462383 1.370499 2.456524 12 H 3.432852 3.913270 3.476113 2.182161 1.090640 13 H 2.180728 3.397253 3.948875 3.456714 2.138345 14 H 4.860458 4.631814 3.451722 2.152131 2.710006 15 S 4.803933 3.880483 2.890753 3.232910 4.359301 16 O 4.783571 4.139823 2.973124 2.603736 3.613738 17 O 5.999845 4.913764 3.926142 4.445885 5.694144 18 H 4.925903 4.220854 2.780758 2.171424 3.457262 19 H 4.051953 2.705791 2.149520 3.463986 4.644748 6 7 8 9 10 6 C 0.000000 7 H 4.934853 0.000000 8 H 2.179469 5.556336 0.000000 9 H 3.437638 3.700488 2.491529 0.000000 10 C 4.228618 1.085050 4.592657 2.663878 0.000000 11 C 3.693242 2.706363 5.303381 4.633490 2.882615 12 H 2.134992 4.940108 4.304879 5.002401 4.641329 13 H 1.087668 6.016343 2.463451 4.306828 5.314545 14 H 4.052498 3.734421 5.923292 5.576244 3.949758 15 S 5.013196 2.521472 5.698901 4.210667 2.349896 16 O 4.563014 2.876011 5.785231 4.786185 2.901675 17 O 6.346923 2.810455 6.849362 5.011383 2.943717 18 H 4.615581 2.112410 6.009208 4.923924 2.682630 19 H 4.875081 1.792945 4.770674 2.453183 1.082584 11 12 13 14 15 11 C 0.000000 12 H 2.660187 0.000000 13 H 4.590906 2.495348 0.000000 14 H 1.083789 2.462601 4.774517 0.000000 15 S 3.102684 4.963883 5.992328 3.795925 0.000000 16 O 2.077681 3.950423 5.468229 2.489410 1.453740 17 O 4.148290 6.299709 7.357060 4.850169 1.427821 18 H 1.083906 3.719000 5.570513 1.811211 2.986910 19 H 3.962799 5.590370 5.934923 5.024702 2.811790 16 17 18 19 16 O 0.000000 17 O 2.598317 0.000000 18 H 2.207541 3.694360 0.000000 19 H 3.731113 3.059242 3.711580 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 2.718351 -1.139576 -0.451986 2 6 0 1.566106 -1.555294 0.125505 3 6 0 0.585081 -0.606431 0.647228 4 6 0 0.885610 0.815518 0.514200 5 6 0 2.130306 1.197384 -0.143710 6 6 0 3.009926 0.271623 -0.594277 7 1 0 -1.247351 -0.468750 1.789042 8 1 0 3.457006 -1.848904 -0.825737 9 1 0 1.338255 -2.614445 0.238480 10 6 0 -0.631082 -1.044488 1.106348 11 6 0 -0.042562 1.765858 0.851274 12 1 0 2.328043 2.264894 -0.247722 13 1 0 3.946499 0.552998 -1.070388 14 1 0 0.066645 2.805116 0.563844 15 16 0 -1.983922 -0.168293 -0.603657 16 8 0 -1.460166 1.186871 -0.552980 17 8 0 -3.254980 -0.652299 -0.169118 18 1 0 -0.866535 1.593343 1.534032 19 1 0 -0.889053 -2.095699 1.126237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104043 0.6908124 0.5919284 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 337.3029608911 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000225 0.000010 0.000105 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757465965E-02 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9999 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 -0.000015781 -0.000012651 0.000008479 2 6 0.000020543 0.000000640 -0.000002115 3 6 -0.000026334 0.000002973 -0.000018597 4 6 -0.000019669 0.000022590 -0.000018557 5 6 0.000024164 -0.000012637 0.000004280 6 6 -0.000008958 0.000016937 0.000013379 7 1 0.000009088 0.000000583 0.000012863 8 1 0.000005233 -0.000001257 0.000014327 9 1 -0.000009301 0.000000890 -0.000023861 10 6 -0.000000133 0.000005164 0.000038415 11 6 0.000039488 0.000003306 0.000041979 12 1 -0.000009842 0.000000273 -0.000022964 13 1 -0.000001427 0.000001027 -0.000002297 14 1 0.000003912 0.000003940 0.000022447 15 16 -0.000051251 -0.000059928 -0.000042951 16 8 0.000022111 0.000041399 -0.000011859 17 8 0.000025659 -0.000001780 0.000011958 18 1 -0.000008025 -0.000012181 -0.000021922 19 1 0.000000523 0.000000712 -0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059928 RMS 0.000020331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069486 RMS 0.000019427 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05488 0.00588 0.00806 0.01238 0.01513 Eigenvalues --- 0.02123 0.02188 0.02227 0.02481 0.02788 Eigenvalues --- 0.02996 0.03189 0.03481 0.03798 0.05335 Eigenvalues --- 0.05821 0.06980 0.08354 0.08937 0.10092 Eigenvalues --- 0.10224 0.10952 0.11076 0.11161 0.12918 Eigenvalues --- 0.14285 0.15220 0.15595 0.16188 0.16894 Eigenvalues --- 0.25030 0.25666 0.25918 0.26263 0.26555 Eigenvalues --- 0.26939 0.27247 0.27584 0.28075 0.28516 Eigenvalues --- 0.37824 0.39983 0.45087 0.47051 0.48886 Eigenvalues --- 0.51641 0.57827 0.62353 0.69162 0.82553 Eigenvalues --- 2.41260 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 R9 1 -0.75568 -0.24248 -0.23772 0.23600 0.15357 A28 R7 D27 D30 D37 1 -0.15077 0.14144 0.13607 0.11027 0.10373 RFO step: Lambda0=9.240683357D-10 Lambda=-1.21759404D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042137 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00001 0.00000 -0.00003 -0.00003 2.55913 R2 2.73635 0.00001 0.00000 0.00002 0.00002 2.73636 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.76117 0.00000 0.00000 0.00001 0.00001 2.76117 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R6 2.75794 -0.00001 0.00000 0.00001 0.00001 2.75794 R7 2.59226 0.00000 0.00000 -0.00002 -0.00002 2.59224 R8 2.75663 0.00000 0.00000 0.00002 0.00002 2.75664 R9 2.58987 -0.00004 0.00000 -0.00003 -0.00003 2.58984 R10 2.55901 -0.00002 0.00000 -0.00003 -0.00003 2.55898 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05045 0.00000 0.00000 0.00001 0.00001 2.05046 R14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R15 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04806 R16 3.92625 0.00004 0.00000 0.00041 0.00041 3.92665 R17 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R18 2.74717 0.00007 0.00000 0.00030 0.00030 2.74747 R19 2.69819 -0.00002 0.00000 0.00001 0.00001 2.69821 A1 2.10877 0.00001 0.00000 0.00000 0.00000 2.10877 A2 2.12112 0.00000 0.00000 0.00000 0.00000 2.12111 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 A4 2.12254 0.00000 0.00000 0.00001 0.00001 2.12255 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A7 2.05095 -0.00001 0.00000 -0.00001 -0.00001 2.05094 A8 2.10294 0.00002 0.00000 0.00000 0.00000 2.10294 A9 2.12258 -0.00002 0.00000 0.00000 0.00000 2.12258 A10 2.06221 0.00001 0.00000 -0.00001 -0.00001 2.06220 A11 2.11033 -0.00006 0.00000 -0.00004 -0.00004 2.11029 A12 2.10282 0.00004 0.00000 0.00003 0.00003 2.10285 A13 2.12393 -0.00001 0.00000 0.00000 0.00000 2.12393 A14 2.04198 0.00001 0.00000 -0.00001 -0.00001 2.04197 A15 2.11723 0.00000 0.00000 0.00000 0.00000 2.11723 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 A18 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A19 2.14680 -0.00001 0.00000 -0.00005 -0.00005 2.14675 A20 2.12645 0.00000 0.00000 0.00000 0.00000 2.12645 A21 1.94801 0.00001 0.00000 -0.00002 -0.00002 1.94799 A22 2.13112 0.00003 0.00000 0.00003 0.00003 2.13115 A23 1.67360 -0.00005 0.00000 -0.00004 -0.00004 1.67356 A24 2.16445 -0.00003 0.00000 -0.00001 -0.00001 2.16445 A25 1.72817 0.00001 0.00000 0.00023 0.00023 1.72840 A26 1.97825 0.00000 0.00000 0.00000 0.00000 1.97825 A27 1.43307 0.00002 0.00000 -0.00034 -0.00034 1.43273 A28 2.24735 0.00001 0.00000 -0.00017 -0.00017 2.24719 A29 2.12840 0.00002 0.00000 -0.00021 -0.00021 2.12819 D1 -0.01883 -0.00001 0.00000 -0.00020 -0.00020 -0.01903 D2 -3.14000 -0.00001 0.00000 -0.00029 -0.00029 -3.14030 D3 3.12342 -0.00001 0.00000 -0.00012 -0.00012 3.12330 D4 0.00224 -0.00001 0.00000 -0.00021 -0.00021 0.00203 D5 0.00462 0.00000 0.00000 -0.00017 -0.00017 0.00446 D6 -3.13550 0.00001 0.00000 -0.00011 -0.00011 -3.13561 D7 -3.13760 0.00000 0.00000 -0.00024 -0.00024 -3.13784 D8 0.00546 0.00001 0.00000 -0.00018 -0.00018 0.00528 D9 0.00874 0.00001 0.00000 0.00047 0.00047 0.00921 D10 3.02799 0.00003 0.00000 0.00046 0.00046 3.02845 D11 3.13077 0.00001 0.00000 0.00056 0.00056 3.13133 D12 -0.13316 0.00003 0.00000 0.00055 0.00055 -0.13262 D13 0.01435 -0.00001 0.00000 -0.00039 -0.00039 0.01396 D14 3.02242 0.00000 0.00000 -0.00048 -0.00048 3.02194 D15 -3.00344 -0.00003 0.00000 -0.00038 -0.00038 -3.00381 D16 0.00463 -0.00002 0.00000 -0.00047 -0.00047 0.00416 D17 2.77327 -0.00002 0.00000 0.00009 0.00009 2.77336 D18 0.03380 -0.00001 0.00000 0.00030 0.00030 0.03410 D19 -0.49577 0.00000 0.00000 0.00008 0.00008 -0.49569 D20 3.04794 0.00001 0.00000 0.00029 0.00029 3.04823 D21 -0.02877 0.00000 0.00000 0.00005 0.00005 -0.02873 D22 3.12431 -0.00001 0.00000 0.00005 0.00005 3.12436 D23 -3.03744 0.00000 0.00000 0.00015 0.00015 -3.03729 D24 0.11564 -0.00001 0.00000 0.00015 0.00015 0.11579 D25 -2.90305 -0.00002 0.00000 -0.00006 -0.00006 -2.90310 D26 -1.07882 -0.00003 0.00000 0.00021 0.00021 -1.07862 D27 0.39493 -0.00003 0.00000 -0.00023 -0.00023 0.39470 D28 0.10192 -0.00001 0.00000 -0.00016 -0.00016 0.10177 D29 1.92615 -0.00002 0.00000 0.00011 0.00011 1.92625 D30 -2.88328 -0.00003 0.00000 -0.00033 -0.00033 -2.88362 D31 0.01961 0.00001 0.00000 0.00024 0.00024 0.01984 D32 -3.12351 0.00000 0.00000 0.00018 0.00018 -3.12333 D33 -3.13397 0.00002 0.00000 0.00024 0.00024 -3.13373 D34 0.00610 0.00001 0.00000 0.00018 0.00018 0.00628 D35 0.98693 -0.00003 0.00000 0.00030 0.00030 0.98724 D36 -3.13428 -0.00001 0.00000 0.00038 0.00038 -3.13390 D37 -1.17036 -0.00001 0.00000 0.00032 0.00032 -1.17004 D38 1.82261 -0.00004 0.00000 -0.00051 -0.00051 1.82209 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-6.041764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.085 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0777 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4537 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8238 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5309 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6127 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5106 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4894 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6149 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1556 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.913 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4827 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.692 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9966 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3081 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9385 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8785 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.0027 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8363 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6128 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1044 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8901 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 124.0141 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0167 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3457 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1087 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7639 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9484 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.0787 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.909 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9586 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1283 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2649 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6512 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.771 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3129 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5008 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.4911 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.38 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.6297 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8222 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.172 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.0842 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2655 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8968 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9364 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4053 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6343 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6486 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.0097 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0326 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.6257 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3323 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.812 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.6279 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8398 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3601 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.1999 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1234 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9639 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.5631 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3496 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.5472 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.5808 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -67.0564 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.4277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039223 0.194175 -0.079556 2 6 0 -1.205431 -0.282029 0.417611 3 6 0 -2.237940 0.611478 0.937725 4 6 0 -1.973075 2.045982 0.893006 5 6 0 -0.709677 2.495100 0.318502 6 6 0 0.217465 1.618196 -0.134514 7 1 0 -4.126787 0.639800 1.992219 8 1 0 0.737121 -0.474487 -0.451883 9 1 0 -1.407384 -1.351369 0.464574 10 6 0 -3.461573 0.117505 1.312490 11 6 0 -2.943912 2.952105 1.231658 12 1 0 -0.538469 3.571508 0.279406 13 1 0 1.167367 1.949188 -0.548220 14 1 0 -2.851378 4.007611 1.003746 15 16 0 -4.755042 1.046138 -0.415685 16 8 0 -4.274254 2.410256 -0.269457 17 8 0 -6.030947 0.506125 -0.070537 18 1 0 -3.794594 2.721902 1.862687 19 1 0 -3.689319 -0.939809 1.265509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458324 1.461146 0.000000 4 C 2.848657 2.496981 1.459437 0.000000 5 C 2.429447 2.822771 2.503409 1.458744 0.000000 6 C 1.448014 2.437279 2.862200 2.457084 1.354170 7 H 4.604238 3.444340 2.163447 2.797158 4.233214 8 H 1.090159 2.136953 3.458514 3.937849 3.391926 9 H 2.134631 1.089256 2.183224 3.470671 3.911963 10 C 3.695423 2.459799 1.371764 2.471967 3.770133 11 C 4.214579 3.760932 2.462383 1.370499 2.456524 12 H 3.432852 3.913270 3.476113 2.182161 1.090640 13 H 2.180728 3.397253 3.948875 3.456714 2.138345 14 H 4.860458 4.631814 3.451722 2.152131 2.710006 15 S 4.803933 3.880483 2.890753 3.232910 4.359301 16 O 4.783571 4.139823 2.973124 2.603736 3.613738 17 O 5.999845 4.913764 3.926142 4.445885 5.694144 18 H 4.925903 4.220854 2.780758 2.171424 3.457262 19 H 4.051953 2.705791 2.149520 3.463986 4.644748 6 7 8 9 10 6 C 0.000000 7 H 4.934853 0.000000 8 H 2.179469 5.556336 0.000000 9 H 3.437638 3.700488 2.491529 0.000000 10 C 4.228618 1.085050 4.592657 2.663878 0.000000 11 C 3.693242 2.706363 5.303381 4.633490 2.882615 12 H 2.134992 4.940108 4.304879 5.002401 4.641329 13 H 1.087668 6.016343 2.463451 4.306828 5.314545 14 H 4.052498 3.734421 5.923292 5.576244 3.949758 15 S 5.013196 2.521472 5.698901 4.210667 2.349896 16 O 4.563014 2.876011 5.785231 4.786185 2.901675 17 O 6.346923 2.810455 6.849362 5.011383 2.943717 18 H 4.615581 2.112410 6.009208 4.923924 2.682630 19 H 4.875081 1.792945 4.770674 2.453183 1.082584 11 12 13 14 15 11 C 0.000000 12 H 2.660187 0.000000 13 H 4.590906 2.495348 0.000000 14 H 1.083789 2.462601 4.774517 0.000000 15 S 3.102684 4.963883 5.992328 3.795925 0.000000 16 O 2.077681 3.950423 5.468229 2.489410 1.453740 17 O 4.148290 6.299709 7.357060 4.850169 1.427821 18 H 1.083906 3.719000 5.570513 1.811211 2.986910 19 H 3.962799 5.590370 5.934923 5.024702 2.811790 16 17 18 19 16 O 0.000000 17 O 2.598317 0.000000 18 H 2.207541 3.694360 0.000000 19 H 3.731113 3.059242 3.711580 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 2.718351 -1.139576 -0.451986 2 6 0 1.566106 -1.555294 0.125505 3 6 0 0.585081 -0.606431 0.647228 4 6 0 0.885610 0.815518 0.514200 5 6 0 2.130306 1.197384 -0.143710 6 6 0 3.009926 0.271623 -0.594277 7 1 0 -1.247351 -0.468750 1.789042 8 1 0 3.457006 -1.848904 -0.825737 9 1 0 1.338255 -2.614445 0.238480 10 6 0 -0.631082 -1.044488 1.106348 11 6 0 -0.042562 1.765858 0.851274 12 1 0 2.328043 2.264894 -0.247722 13 1 0 3.946499 0.552998 -1.070388 14 1 0 0.066645 2.805116 0.563844 15 16 0 -1.983922 -0.168293 -0.603657 16 8 0 -1.460166 1.186871 -0.552980 17 8 0 -3.254980 -0.652299 -0.169118 18 1 0 -0.866535 1.593343 1.534032 19 1 0 -0.889053 -2.095699 1.126237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104043 0.6908124 0.5919284 ********************************************************************** 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 -- -1.16880 -1.10166 -1.08068 -1.01843 -0.99243 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77587 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56139 -0.54491 Alpha occ. eigenvalues -- -0.54021 -0.53149 -0.51866 -0.51312 -0.49683 Alpha occ. eigenvalues -- -0.48161 -0.45779 -0.44369 -0.43621 -0.42766 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03879 -0.01314 0.02279 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08869 0.10094 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16551 0.17962 0.18554 0.18989 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20987 0.21092 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23446 0.27929 0.28869 Alpha virt. eigenvalues -- 0.29458 0.29994 0.33114 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16880 -1.10166 -1.08068 -1.01843 -0.99243 1 1 C 1S 0.00811 0.29010 -0.16836 0.37555 -0.14893 2 1PX -0.00529 -0.08254 0.03748 -0.01591 0.09554 3 1PY 0.00229 0.06397 -0.03381 0.06208 0.10131 4 1PZ 0.00229 0.04149 -0.01954 0.00855 -0.04722 5 2 C 1S 0.02035 0.31323 -0.15293 0.15298 -0.36893 6 1PX -0.01008 0.00925 -0.02570 0.16203 0.04616 7 1PY 0.00874 0.11223 -0.04635 0.01500 -0.01340 8 1PZ 0.00326 -0.00486 0.01085 -0.07986 -0.02221 9 3 C 1S 0.06727 0.38666 -0.10706 -0.27103 -0.31978 10 1PX -0.02929 0.04224 -0.05031 0.15115 0.04395 11 1PY 0.00785 0.04431 0.00573 -0.07185 0.19087 12 1PZ -0.00165 -0.03438 0.01773 -0.06424 -0.00618 13 4 C 1S 0.04686 0.38637 -0.09483 -0.29621 0.27751 14 1PX -0.02070 0.01392 -0.05359 0.17127 0.05050 15 1PY -0.01157 -0.05875 0.02797 -0.02849 0.20614 16 1PZ 0.00197 -0.02347 0.01601 -0.07354 -0.03560 17 5 C 1S 0.01229 0.31304 -0.14698 0.12580 0.39189 18 1PX -0.00712 -0.03504 -0.00803 0.14045 -0.02511 19 1PY -0.00485 -0.10185 0.05353 -0.09073 0.00511 20 1PZ 0.00258 0.01687 0.00177 -0.07003 0.01300 21 6 C 1S 0.00688 0.28419 -0.16384 0.35606 0.19445 22 1PX -0.00473 -0.10037 0.04704 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-0.00999 -0.05734 -0.04694 -0.01498 43 1D 0 -0.05515 0.00332 -0.01121 -0.01128 -0.00327 44 1D+1 -0.02951 0.01633 0.02706 -0.00320 -0.00482 45 1D-1 -0.01106 0.00668 0.01366 0.00008 0.00206 46 1D+2 0.00532 -0.02495 -0.07261 -0.01771 0.00298 47 1D-2 0.07489 -0.00618 0.00804 0.01069 0.00621 48 16 O 1S 0.40333 0.17368 0.59152 0.15082 0.03329 49 1PX -0.10518 0.01903 -0.04827 -0.06483 0.01668 50 1PY -0.21464 -0.04621 -0.17563 -0.05199 0.01446 51 1PZ 0.01613 0.01597 -0.00740 -0.04664 0.01548 52 17 O 1S 0.47635 -0.24506 -0.49671 -0.03426 0.04948 53 1PX 0.23612 -0.07440 -0.13655 -0.01027 0.00386 54 1PY 0.11732 -0.02581 -0.02530 0.01210 0.00985 55 1PZ -0.06798 0.03242 0.05082 -0.00947 -0.00911 56 18 H 1S 0.03041 0.07830 0.01689 -0.15473 0.09026 57 19 H 1S 0.03364 0.05441 -0.01899 -0.10073 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84887 -0.77587 -0.74767 -0.71677 1 1 C 1S 0.30812 0.26577 0.10562 0.14527 -0.19182 2 1PX -0.08553 0.18372 0.14747 0.00129 -0.05206 3 1PY -0.16068 0.08739 0.17027 -0.11659 0.12765 4 1PZ 0.04273 -0.09442 -0.07233 -0.00362 0.02527 5 2 C 1S 0.26842 -0.20910 -0.29712 -0.04851 0.12734 6 1PX 0.17795 0.11893 0.02556 0.16404 -0.19335 7 1PY -0.03351 -0.05227 0.20079 -0.04621 0.03837 8 1PZ -0.08760 -0.06528 -0.00831 -0.09069 0.09417 9 3 C 1S -0.15300 -0.16657 0.20028 -0.16259 0.13021 10 1PX 0.14892 -0.23833 0.02310 -0.05168 0.10688 11 1PY 0.04240 -0.03091 0.31808 0.09720 -0.10804 12 1PZ -0.06096 0.10570 0.00140 0.00064 -0.07632 13 4 C 1S 0.10525 -0.20148 0.22718 0.13971 -0.15591 14 1PX -0.14438 -0.18325 -0.10332 0.08933 -0.12494 15 1PY 0.13545 0.11255 -0.28258 0.08298 -0.05997 16 1PZ 0.06294 0.08344 0.06129 -0.03760 0.06844 17 5 C 1S -0.29640 -0.17205 -0.28253 0.08113 -0.10919 18 1PX -0.14322 0.15721 -0.06833 -0.15513 0.19428 19 1PY 0.05005 -0.02310 -0.18796 0.05890 -0.06535 20 1PZ 0.07062 -0.08499 0.03767 0.08286 -0.10117 21 6 C 1S -0.25350 0.30959 0.09788 -0.16768 0.18881 22 1PX 0.03504 0.12676 0.06206 -0.05782 0.07498 23 1PY -0.20857 -0.13702 -0.22855 -0.06891 0.10500 24 1PZ -0.01931 -0.06677 -0.03105 0.02957 -0.03913 25 7 H 1S -0.12884 0.21037 -0.07592 0.10799 -0.17718 26 8 H 1S 0.15550 0.17758 0.05646 0.11257 -0.16634 27 9 H 1S 0.11193 -0.08053 -0.25494 -0.02135 0.06559 28 10 C 1S -0.32728 0.32715 -0.16772 0.10094 -0.24090 29 1PX -0.03945 -0.09172 0.07831 -0.16431 0.11462 30 1PY 0.00039 0.01058 0.15471 0.00901 0.03065 31 1PZ 0.01140 0.05287 -0.03183 0.01550 -0.11687 32 11 C 1S 0.37818 0.26307 -0.15396 -0.11630 0.20969 33 1PX 0.01656 -0.09874 0.03096 0.14307 -0.11436 34 1PY 0.00054 0.04046 -0.18317 -0.06412 0.09309 35 1PZ -0.00079 0.05375 0.00338 -0.01971 0.09783 36 12 H 1S -0.12272 -0.06712 -0.24894 0.04961 -0.06183 37 13 H 1S -0.12195 0.19836 0.04965 -0.12419 0.15286 38 14 H 1S 0.17362 0.12869 -0.17566 -0.08335 0.13066 39 15 S 1S -0.03706 0.01419 0.00809 0.41401 0.31681 40 1PX -0.04389 0.04520 -0.00494 0.07474 0.00700 41 1PY 0.01860 -0.04689 0.01635 -0.03749 -0.00535 42 1PZ -0.01790 0.06675 -0.02189 0.00022 -0.04344 43 1D 0 -0.00343 0.01118 -0.00360 0.00862 -0.00011 44 1D+1 -0.00509 0.00714 -0.00102 0.00658 0.00162 45 1D-1 0.00399 0.00231 0.00041 -0.00335 0.00607 46 1D+2 0.00529 0.00480 0.00182 -0.00832 0.00244 47 1D-2 0.00601 -0.00885 0.00419 -0.00768 -0.00220 48 16 O 1S 0.05045 -0.04607 -0.03681 -0.41161 -0.30325 49 1PX 0.03125 0.04682 -0.00929 -0.08619 -0.05578 50 1PY 0.03596 0.02005 -0.03596 -0.24669 -0.16202 51 1PZ 0.03218 0.06666 -0.02044 -0.03969 0.01653 52 17 O 1S 0.06753 -0.04529 0.00963 -0.41224 -0.29631 53 1PX -0.00662 0.01562 -0.00513 0.19178 0.15650 54 1PY 0.00845 -0.01253 0.00732 0.05184 0.06867 55 1PZ -0.00955 0.02526 -0.01155 -0.04618 -0.07728 56 18 H 1S 0.16102 0.18875 -0.07486 -0.11657 0.17116 57 19 H 1S -0.14468 0.15786 -0.17708 0.06747 -0.15038 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56139 -0.54491 1 1 C 1S 0.03274 -0.03114 0.18268 0.00409 -0.02844 2 1PX 0.27504 -0.12672 0.10974 0.00959 0.16917 3 1PY -0.18981 -0.27663 -0.12772 0.00325 -0.10011 4 1PZ 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823334 Mulliken charges: 1 1 C -0.055219 2 C -0.259689 3 C 0.204364 4 C -0.142437 5 C -0.069872 6 C -0.221072 7 H 0.178515 8 H 0.141275 9 H 0.160575 10 C -0.543250 11 C -0.089470 12 H 0.143317 13 H 0.154474 14 H 0.147793 15 S 1.198060 16 O -0.638640 17 O -0.632982 18 H 0.147593 19 H 0.176666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086056 2 C -0.099114 3 C 0.204364 4 C -0.142437 5 C 0.073445 6 C -0.066599 10 C -0.188069 11 C 0.205917 15 S 1.198060 16 O -0.638640 17 O -0.632982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8165 Y= 0.5604 Z= -0.3804 Tot= 2.8968 N-N= 3.373029608911D+02 E-N=-6.031225981587D+02 KE=-3.430471839940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168801 -0.903611 2 O -1.101658 -1.079516 3 O -1.080680 -0.893423 4 O -1.018425 -1.014104 5 O -0.992425 -1.003346 6 O -0.905667 -0.908858 7 O -0.848871 -0.859779 8 O -0.775872 -0.777232 9 O -0.747675 -0.660378 10 O -0.716766 -0.679407 11 O -0.636842 -0.621350 12 O -0.613509 -0.578984 13 O -0.593747 -0.609636 14 O -0.561386 -0.453564 15 O -0.544907 -0.420818 16 O -0.540209 -0.425482 17 O -0.531493 -0.525515 18 O -0.518658 -0.427192 19 O -0.513117 -0.530854 20 O -0.496834 -0.469606 21 O -0.481614 -0.445802 22 O -0.457792 -0.442622 23 O -0.443689 -0.332495 24 O -0.436207 -0.436476 25 O -0.427662 -0.277697 26 O -0.401411 -0.384110 27 O -0.380394 -0.366277 28 O -0.343886 -0.288622 29 O -0.312832 -0.335605 30 V -0.038786 -0.289078 31 V -0.013137 -0.177838 32 V 0.022792 -0.163164 33 V 0.030643 -0.239350 34 V 0.040747 -0.195799 35 V 0.088686 -0.205983 36 V 0.100939 -0.068675 37 V 0.138659 -0.214496 38 V 0.140128 -0.210269 39 V 0.156077 -0.225792 40 V 0.165505 -0.197083 41 V 0.179618 -0.216179 42 V 0.185541 -0.207825 43 V 0.189887 -0.214385 44 V 0.203173 -0.217379 45 V 0.205722 -0.238989 46 V 0.209866 -0.244444 47 V 0.210916 -0.256026 48 V 0.212377 -0.238406 49 V 0.219714 -0.221997 50 V 0.221242 -0.212572 51 V 0.222700 -0.224479 52 V 0.234458 -0.256023 53 V 0.279291 -0.063758 54 V 0.288691 -0.119640 55 V 0.294576 -0.095699 56 V 0.299938 -0.102739 57 V 0.331136 -0.035828 Total kinetic energy from orbitals=-3.430471839940D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|PTH115|07-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-0.0392234788,0.19417 53704,-0.0795563293|C,-1.2054313255,-0.2820287157,0.417611348|C,-2.237 9399427,0.6114780677,0.9377248246|C,-1.9730747474,2.0459822347,0.89300 62379|C,-0.7096770745,2.495099638,0.3185020281|C,0.2174645903,1.618195 8655,-0.1345137016|H,-4.1267867622,0.6398001333,1.992219165|H,0.737121 0867,-0.4744867889,-0.4518827983|H,-1.4073837321,-1.3513693324,0.46457 3906|C,-3.4615729758,0.1175048604,1.3124901758|C,-2.9439116439,2.95210 52724,1.2316582155|H,-0.5384693222,3.5715078303,0.2794056755|H,1.16736 67384,1.949188077,-0.5482196746|H,-2.8513784045,4.0076111445,1.0037456 685|S,-4.755042322,1.0461378502,-0.4156853378|O,-4.2742535886,2.410256 095,-0.2694570211|O,-6.030946524,0.5061252982,-0.0705366155|H,-3.79459 3896,2.7219017931,1.862687424|H,-3.6893193154,-0.9398088738,1.26550903 91||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037276|RMSD=3.428e-009|R MSF=2.033e-005|Dipole=1.1071249,0.2575945,-0.082648|PG=C01 [X(C8H8O2S1 )]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 5 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:41:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0392234788,0.1941753704,-0.0795563293 C,0,-1.2054313255,-0.2820287157,0.417611348 C,0,-2.2379399427,0.6114780677,0.9377248246 C,0,-1.9730747474,2.0459822347,0.8930062379 C,0,-0.7096770745,2.495099638,0.3185020281 C,0,0.2174645903,1.6181958655,-0.1345137016 H,0,-4.1267867622,0.6398001333,1.992219165 H,0,0.7371210867,-0.4744867889,-0.4518827983 H,0,-1.4073837321,-1.3513693324,0.464573906 C,0,-3.4615729758,0.1175048604,1.3124901758 C,0,-2.9439116439,2.9521052724,1.2316582155 H,0,-0.5384693222,3.5715078303,0.2794056755 H,0,1.1673667384,1.949188077,-0.5482196746 H,0,-2.8513784045,4.0076111445,1.0037456685 S,0,-4.755042322,1.0461378502,-0.4156853378 O,0,-4.2742535886,2.410256095,-0.2694570211 O,0,-6.030946524,0.5061252982,-0.0705366155 H,0,-3.794593896,2.7219017931,1.862687424 H,0,-3.6893193154,-0.9398088738,1.2655090391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.085 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0777 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4537 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8238 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5309 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6127 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.379 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9986 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5106 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4894 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6149 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1556 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.913 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4827 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.692 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9966 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3081 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9385 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8785 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.0027 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8363 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6128 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1044 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8901 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0141 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0167 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3457 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1087 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7639 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9484 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0787 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.909 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9586 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1283 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2649 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6512 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.771 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3129 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5008 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.4911 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.38 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.6297 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8222 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.172 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.0842 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2655 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8968 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9364 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4053 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6343 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6486 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.0097 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0326 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.6257 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3323 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.812 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.6279 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8398 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3601 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.1999 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1234 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9639 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.5631 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3496 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.5472 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.5808 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -67.0564 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.4277 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 -0.039223 0.194175 -0.079556 2 6 0 -1.205431 -0.282029 0.417611 3 6 0 -2.237940 0.611478 0.937725 4 6 0 -1.973075 2.045982 0.893006 5 6 0 -0.709677 2.495100 0.318502 6 6 0 0.217465 1.618196 -0.134514 7 1 0 -4.126787 0.639800 1.992219 8 1 0 0.737121 -0.474487 -0.451883 9 1 0 -1.407384 -1.351369 0.464574 10 6 0 -3.461573 0.117505 1.312490 11 6 0 -2.943912 2.952105 1.231658 12 1 0 -0.538469 3.571508 0.279406 13 1 0 1.167367 1.949188 -0.548220 14 1 0 -2.851378 4.007611 1.003746 15 16 0 -4.755042 1.046138 -0.415685 16 8 0 -4.274254 2.410256 -0.269457 17 8 0 -6.030947 0.506125 -0.070537 18 1 0 -3.794594 2.721902 1.862687 19 1 0 -3.689319 -0.939809 1.265509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354248 0.000000 3 C 2.458324 1.461146 0.000000 4 C 2.848657 2.496981 1.459437 0.000000 5 C 2.429447 2.822771 2.503409 1.458744 0.000000 6 C 1.448014 2.437279 2.862200 2.457084 1.354170 7 H 4.604238 3.444340 2.163447 2.797158 4.233214 8 H 1.090159 2.136953 3.458514 3.937849 3.391926 9 H 2.134631 1.089256 2.183224 3.470671 3.911963 10 C 3.695423 2.459799 1.371764 2.471967 3.770133 11 C 4.214579 3.760932 2.462383 1.370499 2.456524 12 H 3.432852 3.913270 3.476113 2.182161 1.090640 13 H 2.180728 3.397253 3.948875 3.456714 2.138345 14 H 4.860458 4.631814 3.451722 2.152131 2.710006 15 S 4.803933 3.880483 2.890753 3.232910 4.359301 16 O 4.783571 4.139823 2.973124 2.603736 3.613738 17 O 5.999845 4.913764 3.926142 4.445885 5.694144 18 H 4.925903 4.220854 2.780758 2.171424 3.457262 19 H 4.051953 2.705791 2.149520 3.463986 4.644748 6 7 8 9 10 6 C 0.000000 7 H 4.934853 0.000000 8 H 2.179469 5.556336 0.000000 9 H 3.437638 3.700488 2.491529 0.000000 10 C 4.228618 1.085050 4.592657 2.663878 0.000000 11 C 3.693242 2.706363 5.303381 4.633490 2.882615 12 H 2.134992 4.940108 4.304879 5.002401 4.641329 13 H 1.087668 6.016343 2.463451 4.306828 5.314545 14 H 4.052498 3.734421 5.923292 5.576244 3.949758 15 S 5.013196 2.521472 5.698901 4.210667 2.349896 16 O 4.563014 2.876011 5.785231 4.786185 2.901675 17 O 6.346923 2.810455 6.849362 5.011383 2.943717 18 H 4.615581 2.112410 6.009208 4.923924 2.682630 19 H 4.875081 1.792945 4.770674 2.453183 1.082584 11 12 13 14 15 11 C 0.000000 12 H 2.660187 0.000000 13 H 4.590906 2.495348 0.000000 14 H 1.083789 2.462601 4.774517 0.000000 15 S 3.102684 4.963883 5.992328 3.795925 0.000000 16 O 2.077681 3.950423 5.468229 2.489410 1.453740 17 O 4.148290 6.299709 7.357060 4.850169 1.427821 18 H 1.083906 3.719000 5.570513 1.811211 2.986910 19 H 3.962799 5.590370 5.934923 5.024702 2.811790 16 17 18 19 16 O 0.000000 17 O 2.598317 0.000000 18 H 2.207541 3.694360 0.000000 19 H 3.731113 3.059242 3.711580 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 2.718351 -1.139576 -0.451986 2 6 0 1.566106 -1.555294 0.125505 3 6 0 0.585081 -0.606431 0.647228 4 6 0 0.885610 0.815518 0.514200 5 6 0 2.130306 1.197384 -0.143710 6 6 0 3.009926 0.271623 -0.594277 7 1 0 -1.247351 -0.468750 1.789042 8 1 0 3.457006 -1.848904 -0.825737 9 1 0 1.338255 -2.614445 0.238480 10 6 0 -0.631082 -1.044488 1.106348 11 6 0 -0.042562 1.765858 0.851274 12 1 0 2.328043 2.264894 -0.247722 13 1 0 3.946499 0.552998 -1.070388 14 1 0 0.066645 2.805116 0.563844 15 16 0 -1.983922 -0.168293 -0.603657 16 8 0 -1.460166 1.186871 -0.552980 17 8 0 -3.254980 -0.652299 -0.169118 18 1 0 -0.866535 1.593343 1.534032 19 1 0 -0.889053 -2.095699 1.126237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104043 0.6908124 0.5919284 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.136939193502 -2.153486015765 -0.854129256496 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 2.959510872130 -2.939080639370 0.237169375911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.105641979317 -1.145989373004 1.223083196212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.673560747153 1.541106254408 0.971697637975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.025695263277 2.262727594053 -0.271572446462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.687935297901 0.513292443018 -1.123021031478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.357152145274 -0.885809683705 3.380800115456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.532793664012 -3.493921831553 -1.560417667965 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.528935161999 -4.940585358304 0.450661907397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.192571687362 -1.973796891582 2.090695652974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.080430161231 3.336988543322 1.608675641293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.399363855198 4.280028435802 -0.468126918323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.457801765078 1.045015712760 -2.022739525172 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.125940025407 5.300901183054 1.065510540821 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.749069977798 -0.318028011571 -1.140745466091 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.759313085290 2.242861058970 -1.044980547796 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.151020904000 -1.232665559112 -0.319586258005 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.637513859720 3.010981012211 2.898900975835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.680065935728 -3.960296774477 2.128279856248 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 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 337.3029608911 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\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757465550E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.47D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.64D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.58D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.78D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.90D-09 Max=3.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.11 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 -- -1.16880 -1.10166 -1.08068 -1.01843 -0.99243 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77587 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56139 -0.54491 Alpha occ. eigenvalues -- -0.54021 -0.53149 -0.51866 -0.51312 -0.49683 Alpha occ. eigenvalues -- -0.48161 -0.45779 -0.44369 -0.43621 -0.42766 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03879 -0.01314 0.02279 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08869 0.10094 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16551 0.17962 0.18554 0.18989 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20987 0.21092 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23446 0.27929 0.28869 Alpha virt. eigenvalues -- 0.29458 0.29994 0.33114 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16880 -1.10166 -1.08068 -1.01843 -0.99243 1 1 C 1S 0.00811 0.29010 -0.16836 0.37555 -0.14893 2 1PX -0.00529 -0.08254 0.03748 -0.01591 0.09554 3 1PY 0.00229 0.06397 -0.03381 0.06208 0.10131 4 1PZ 0.00229 0.04149 -0.01954 0.00855 -0.04722 5 2 C 1S 0.02035 0.31323 -0.15293 0.15298 -0.36893 6 1PX -0.01008 0.00925 -0.02570 0.16203 0.04616 7 1PY 0.00874 0.11223 -0.04635 0.01500 -0.01340 8 1PZ 0.00326 -0.00486 0.01085 -0.07986 -0.02221 9 3 C 1S 0.06727 0.38666 -0.10706 -0.27103 -0.31978 10 1PX -0.02929 0.04224 -0.05031 0.15115 0.04395 11 1PY 0.00785 0.04431 0.00573 -0.07185 0.19087 12 1PZ -0.00165 -0.03438 0.01773 -0.06424 -0.00618 13 4 C 1S 0.04686 0.38637 -0.09483 -0.29621 0.27751 14 1PX -0.02070 0.01392 -0.05359 0.17127 0.05050 15 1PY -0.01157 -0.05875 0.02797 -0.02849 0.20614 16 1PZ 0.00197 -0.02347 0.01601 -0.07354 -0.03560 17 5 C 1S 0.01229 0.31304 -0.14698 0.12580 0.39189 18 1PX -0.00712 -0.03504 -0.00803 0.14045 -0.02511 19 1PY -0.00485 -0.10185 0.05353 -0.09073 0.00511 20 1PZ 0.00258 0.01687 0.00177 -0.07003 0.01300 21 6 C 1S 0.00688 0.28419 -0.16384 0.35606 0.19445 22 1PX -0.00473 -0.10037 0.04704 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-0.00999 -0.05734 -0.04694 -0.01498 43 1D 0 -0.05515 0.00332 -0.01121 -0.01128 -0.00327 44 1D+1 -0.02951 0.01633 0.02706 -0.00320 -0.00482 45 1D-1 -0.01106 0.00668 0.01366 0.00008 0.00206 46 1D+2 0.00532 -0.02495 -0.07261 -0.01771 0.00298 47 1D-2 0.07489 -0.00618 0.00804 0.01069 0.00621 48 16 O 1S 0.40333 0.17368 0.59152 0.15082 0.03329 49 1PX -0.10518 0.01903 -0.04827 -0.06483 0.01668 50 1PY -0.21464 -0.04621 -0.17563 -0.05199 0.01446 51 1PZ 0.01613 0.01597 -0.00740 -0.04664 0.01548 52 17 O 1S 0.47635 -0.24506 -0.49671 -0.03426 0.04948 53 1PX 0.23612 -0.07440 -0.13655 -0.01027 0.00386 54 1PY 0.11732 -0.02581 -0.02530 0.01210 0.00985 55 1PZ -0.06798 0.03242 0.05082 -0.00947 -0.00911 56 18 H 1S 0.03041 0.07830 0.01689 -0.15473 0.09026 57 19 H 1S 0.03364 0.05441 -0.01899 -0.10073 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90567 -0.84887 -0.77587 -0.74767 -0.71677 1 1 C 1S 0.30812 0.26577 0.10562 0.14527 -0.19182 2 1PX -0.08553 0.18372 0.14747 0.00129 -0.05206 3 1PY -0.16068 0.08739 0.17027 -0.11659 0.12765 4 1PZ 0.04273 -0.09442 -0.07233 -0.00362 0.02527 5 2 C 1S 0.26842 -0.20910 -0.29712 -0.04851 0.12734 6 1PX 0.17795 0.11893 0.02556 0.16404 -0.19335 7 1PY -0.03351 -0.05227 0.20079 -0.04621 0.03837 8 1PZ -0.08760 -0.06528 -0.00831 -0.09069 0.09417 9 3 C 1S -0.15300 -0.16658 0.20028 -0.16259 0.13021 10 1PX 0.14892 -0.23833 0.02310 -0.05168 0.10688 11 1PY 0.04240 -0.03091 0.31808 0.09720 -0.10804 12 1PZ -0.06096 0.10570 0.00140 0.00064 -0.07632 13 4 C 1S 0.10525 -0.20148 0.22718 0.13971 -0.15591 14 1PX -0.14438 -0.18325 -0.10332 0.08933 -0.12494 15 1PY 0.13545 0.11255 -0.28258 0.08298 -0.05997 16 1PZ 0.06294 0.08344 0.06129 -0.03760 0.06844 17 5 C 1S -0.29640 -0.17205 -0.28253 0.08113 -0.10919 18 1PX -0.14322 0.15721 -0.06833 -0.15513 0.19428 19 1PY 0.05005 -0.02310 -0.18796 0.05890 -0.06535 20 1PZ 0.07062 -0.08499 0.03767 0.08286 -0.10117 21 6 C 1S -0.25350 0.30959 0.09788 -0.16768 0.18881 22 1PX 0.03504 0.12676 0.06206 -0.05782 0.07498 23 1PY -0.20857 -0.13702 -0.22855 -0.06891 0.10500 24 1PZ -0.01931 -0.06677 -0.03105 0.02957 -0.03913 25 7 H 1S -0.12884 0.21037 -0.07592 0.10799 -0.17718 26 8 H 1S 0.15550 0.17758 0.05646 0.11257 -0.16633 27 9 H 1S 0.11193 -0.08053 -0.25494 -0.02135 0.06559 28 10 C 1S -0.32728 0.32715 -0.16772 0.10094 -0.24090 29 1PX -0.03945 -0.09172 0.07831 -0.16431 0.11462 30 1PY 0.00039 0.01058 0.15471 0.00901 0.03065 31 1PZ 0.01140 0.05287 -0.03183 0.01550 -0.11687 32 11 C 1S 0.37818 0.26307 -0.15396 -0.11630 0.20969 33 1PX 0.01656 -0.09874 0.03096 0.14307 -0.11436 34 1PY 0.00054 0.04046 -0.18317 -0.06412 0.09309 35 1PZ -0.00079 0.05375 0.00338 -0.01971 0.09783 36 12 H 1S -0.12272 -0.06712 -0.24894 0.04961 -0.06183 37 13 H 1S -0.12195 0.19836 0.04965 -0.12419 0.15286 38 14 H 1S 0.17362 0.12869 -0.17566 -0.08335 0.13066 39 15 S 1S -0.03706 0.01419 0.00809 0.41401 0.31681 40 1PX -0.04389 0.04520 -0.00494 0.07474 0.00700 41 1PY 0.01860 -0.04689 0.01635 -0.03749 -0.00535 42 1PZ -0.01790 0.06675 -0.02189 0.00022 -0.04344 43 1D 0 -0.00343 0.01118 -0.00360 0.00862 -0.00011 44 1D+1 -0.00509 0.00714 -0.00102 0.00658 0.00162 45 1D-1 0.00399 0.00231 0.00041 -0.00335 0.00607 46 1D+2 0.00529 0.00480 0.00182 -0.00832 0.00244 47 1D-2 0.00601 -0.00885 0.00419 -0.00768 -0.00220 48 16 O 1S 0.05045 -0.04607 -0.03681 -0.41161 -0.30325 49 1PX 0.03125 0.04682 -0.00929 -0.08619 -0.05578 50 1PY 0.03596 0.02005 -0.03596 -0.24669 -0.16202 51 1PZ 0.03218 0.06666 -0.02044 -0.03969 0.01653 52 17 O 1S 0.06753 -0.04529 0.00963 -0.41224 -0.29631 53 1PX -0.00662 0.01562 -0.00513 0.19178 0.15650 54 1PY 0.00845 -0.01253 0.00732 0.05184 0.06867 55 1PZ -0.00955 0.02526 -0.01155 -0.04618 -0.07728 56 18 H 1S 0.16102 0.18875 -0.07486 -0.11657 0.17116 57 19 H 1S -0.14468 0.15786 -0.17708 0.06747 -0.15038 11 12 13 14 15 O O O O O Eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56139 -0.54491 1 1 C 1S 0.03274 -0.03114 0.18268 0.00409 -0.02844 2 1PX 0.27504 -0.12672 0.10974 0.00959 0.16917 3 1PY -0.18981 -0.27663 -0.12772 0.00325 -0.10011 4 1PZ 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823334 Mulliken charges: 1 1 C -0.055219 2 C -0.259689 3 C 0.204364 4 C -0.142437 5 C -0.069872 6 C -0.221072 7 H 0.178515 8 H 0.141275 9 H 0.160575 10 C -0.543250 11 C -0.089470 12 H 0.143317 13 H 0.154474 14 H 0.147793 15 S 1.198060 16 O -0.638640 17 O -0.632982 18 H 0.147593 19 H 0.176666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086056 2 C -0.099114 3 C 0.204364 4 C -0.142437 5 C 0.073444 6 C -0.066599 10 C -0.188069 11 C 0.205917 15 S 1.198060 16 O -0.638640 17 O -0.632982 APT charges: 1 1 C 0.118193 2 C -0.407451 3 C 0.488372 4 C -0.429830 5 C 0.039025 6 C -0.438679 7 H 0.186719 8 H 0.172873 9 H 0.183923 10 C -0.884974 11 C 0.038864 12 H 0.161253 13 H 0.200965 14 H 0.185792 15 S 1.399603 16 O -0.536371 17 O -0.835541 18 H 0.129530 19 H 0.227718 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291066 2 C -0.223528 3 C 0.488372 4 C -0.429830 5 C 0.200278 6 C -0.237714 10 C -0.470537 11 C 0.354186 15 S 1.399603 16 O -0.536371 17 O -0.835541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8165 Y= 0.5604 Z= -0.3804 Tot= 2.8968 N-N= 3.373029608911D+02 E-N=-6.031225981911D+02 KE=-3.430471840386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168801 -0.903611 2 O -1.101658 -1.079516 3 O -1.080680 -0.893423 4 O -1.018425 -1.014104 5 O -0.992425 -1.003346 6 O -0.905667 -0.908858 7 O -0.848871 -0.859779 8 O -0.775872 -0.777232 9 O -0.747675 -0.660378 10 O -0.716766 -0.679407 11 O -0.636842 -0.621350 12 O -0.613509 -0.578984 13 O -0.593747 -0.609636 14 O -0.561386 -0.453564 15 O -0.544907 -0.420818 16 O -0.540209 -0.425482 17 O -0.531493 -0.525515 18 O -0.518658 -0.427192 19 O -0.513117 -0.530854 20 O -0.496834 -0.469606 21 O -0.481614 -0.445802 22 O -0.457792 -0.442622 23 O -0.443689 -0.332495 24 O -0.436207 -0.436476 25 O -0.427662 -0.277697 26 O -0.401411 -0.384110 27 O -0.380394 -0.366277 28 O -0.343886 -0.288622 29 O -0.312832 -0.335605 30 V -0.038786 -0.289078 31 V -0.013137 -0.177838 32 V 0.022792 -0.163164 33 V 0.030643 -0.239350 34 V 0.040747 -0.195799 35 V 0.088686 -0.205983 36 V 0.100939 -0.068675 37 V 0.138659 -0.214496 38 V 0.140128 -0.210269 39 V 0.156077 -0.225792 40 V 0.165505 -0.197083 41 V 0.179618 -0.216179 42 V 0.185541 -0.207825 43 V 0.189887 -0.214385 44 V 0.203173 -0.217379 45 V 0.205722 -0.238989 46 V 0.209866 -0.244444 47 V 0.210916 -0.256026 48 V 0.212377 -0.238406 49 V 0.219714 -0.221997 50 V 0.221242 -0.212572 51 V 0.222700 -0.224479 52 V 0.234458 -0.256023 53 V 0.279291 -0.063758 54 V 0.288691 -0.119640 55 V 0.294576 -0.095699 56 V 0.299938 -0.102739 57 V 0.331136 -0.035828 Total kinetic energy from orbitals=-3.430471840386D+01 Exact polarizability: 159.857 11.122 117.278 -17.505 0.054 47.198 Approx polarizability: 127.162 14.946 106.615 -18.842 -1.826 37.936 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 --- -350.4118 -2.8719 -1.3532 -0.2678 0.0391 0.4230 Low frequencies --- 1.1367 66.0347 95.8789 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.1722704 37.3724186 41.3118945 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 -- -350.4118 66.0346 95.8789 Red. masses -- 7.2584 7.5135 5.8380 Frc consts -- 0.5251 0.0193 0.0316 IR Inten -- 33.1546 3.0232 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.01 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.22 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.24 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.6756 158.0973 218.1722 Red. masses -- 5.0092 13.1208 5.5519 Frc consts -- 0.0342 0.1932 0.1557 IR Inten -- 3.9319 6.9565 38.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.02 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.31 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.03 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.21 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2643 291.4797 303.7231 Red. masses -- 3.7005 10.5275 10.9344 Frc consts -- 0.1248 0.5270 0.5943 IR Inten -- 8.2997 42.1041 109.6671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.02 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.07 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.23 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.09 -0.09 -0.14 0.13 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.44 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 347.9505 419.5453 436.6334 Red. masses -- 2.7363 2.6519 2.5826 Frc consts -- 0.1952 0.2750 0.2901 IR Inten -- 15.4382 4.4067 8.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.09 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 0.00 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.16 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.02 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.25 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.08 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2256 489.3216 558.1921 Red. masses -- 2.8211 4.8020 6.7812 Frc consts -- 0.3339 0.6774 1.2449 IR Inten -- 7.6077 0.5013 1.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.13 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.4142 712.6101 747.3306 Red. masses -- 1.4091 1.7447 1.1260 Frc consts -- 0.4155 0.5220 0.3705 IR Inten -- 21.4003 0.6197 7.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.01 -0.09 0.07 -0.01 0.17 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.01 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.05 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7682 822.3535 855.5314 Red. masses -- 1.2848 5.2402 2.8856 Frc consts -- 0.5013 2.0879 1.2444 IR Inten -- 51.7749 5.3498 28.1285 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.13 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.02 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.10 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.5766 897.8484 945.4699 Red. masses -- 4.3744 1.6114 1.5383 Frc consts -- 2.0580 0.7653 0.8102 IR Inten -- 83.6125 17.4412 6.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.04 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.06 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.05 0.46 0.40 -0.05 8 1 0.07 0.06 -0.09 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.34 0.31 -0.04 0.53 -0.08 0.09 -0.03 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.10 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.10 -0.22 0.00 -0.42 -0.10 -0.03 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.00 0.03 0.11 14 1 0.06 0.17 0.29 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.28 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.37 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6056 962.5804 985.6940 Red. masses -- 1.5448 1.5124 1.6818 Frc consts -- 0.8312 0.8256 0.9627 IR Inten -- 3.0121 1.4763 3.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.01 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.03 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5646 1057.9621 1106.3797 Red. masses -- 1.3831 1.2671 1.7930 Frc consts -- 0.8824 0.8356 1.2931 IR Inten -- 122.5790 19.7790 4.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9198 1178.7663 1194.4485 Red. masses -- 1.3692 11.6370 1.0587 Frc consts -- 1.0985 9.5268 0.8900 IR Inten -- 11.8797 266.6101 1.8119 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.02 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.20 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 16 -0.01 -0.01 0.00 0.30 0.25 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4447 1301.9728 1322.5765 Red. masses -- 1.3234 1.1477 1.2028 Frc consts -- 1.2605 1.1462 1.2396 IR Inten -- 1.0052 27.0841 23.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.07 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 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 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6409 1382.1985 1448.0325 Red. masses -- 1.9046 1.9542 6.5202 Frc consts -- 2.0744 2.1997 8.0550 IR Inten -- 7.1880 14.4505 16.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.23 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 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 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.9815 1651.2447 1658.9375 Red. masses -- 8.3427 9.6261 9.8550 Frc consts -- 12.1619 15.4640 15.9796 IR Inten -- 140.0810 98.1000 18.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.18 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.09 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.07 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.04 0.19 0.06 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2879 2707.7943 2709.9630 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7357 4.7333 IR Inten -- 48.5760 34.7586 63.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 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 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8966 2746.8380 2756.4912 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.6962 50.1057 71.9404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 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 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2403 2765.5678 2776.0300 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.2282 209.2497 112.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.16 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.19 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 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 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.700622612.491143048.91809 X 0.99981 -0.00228 -0.01924 Y 0.00238 0.99999 0.00489 Z 0.01923 -0.00494 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09648 0.03315 0.02841 Rotational constants (GHZ): 2.01040 0.69081 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346295.9 (Joules/Mol) 82.76671 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.01 137.95 154.92 227.47 313.90 (Kelvin) 344.25 419.37 436.99 500.62 603.63 628.22 644.90 704.02 803.11 1017.81 1025.29 1075.24 1170.83 1183.18 1230.92 1285.66 1291.80 1360.32 1374.90 1384.94 1418.19 1497.14 1522.17 1591.83 1678.94 1695.98 1718.54 1829.32 1873.25 1902.89 1956.22 1988.67 2083.39 2263.17 2375.77 2386.84 2495.25 3895.91 3899.03 3947.85 3952.08 3965.97 3972.80 3979.03 3994.08 Zero-point correction= 0.131897 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095798 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.226 99.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.264 27.881 Vibration 1 0.597 1.970 4.268 Vibration 2 0.603 1.952 3.536 Vibration 3 0.606 1.943 3.310 Vibration 4 0.621 1.894 2.572 Vibration 5 0.646 1.813 1.974 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.690 1.465 Vibration 8 0.695 1.667 1.396 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.894 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.863185D-44 -44.063896 -101.460870 Total V=0 0.402209D+17 16.604452 38.233164 Vib (Bot) 0.105336D-57 -57.977423 -133.497949 Vib (Bot) 1 0.312489D+01 0.494834 1.139398 Vib (Bot) 2 0.214216D+01 0.330852 0.761814 Vib (Bot) 3 0.190305D+01 0.279450 0.643457 Vib (Bot) 4 0.127949D+01 0.107035 0.246458 Vib (Bot) 5 0.907333D+00 -0.042233 -0.097246 Vib (Bot) 6 0.819790D+00 -0.086297 -0.198707 Vib (Bot) 7 0.655547D+00 -0.183396 -0.422285 Vib (Bot) 8 0.624834D+00 -0.204236 -0.470270 Vib (Bot) 9 0.530950D+00 -0.274946 -0.633087 Vib (Bot) 10 0.418668D+00 -0.378130 -0.870676 Vib (Bot) 11 0.396977D+00 -0.401235 -0.923877 Vib (Bot) 12 0.383142D+00 -0.416640 -0.959350 Vib (Bot) 13 0.339049D+00 -0.469737 -1.081610 Vib (Bot) 14 0.278929D+00 -0.554506 -1.276798 Vib (V=0) 0.490824D+03 2.690926 6.196085 Vib (V=0) 1 0.366463D+01 0.564031 1.298729 Vib (V=0) 2 0.269974D+01 0.431322 0.993155 Vib (V=0) 3 0.246764D+01 0.392281 0.903261 Vib (V=0) 4 0.187371D+01 0.272703 0.627921 Vib (V=0) 5 0.153598D+01 0.186385 0.429168 Vib (V=0) 6 0.146024D+01 0.164423 0.378599 Vib (V=0) 7 0.132446D+01 0.122040 0.281008 Vib (V=0) 8 0.130026D+01 0.114030 0.262565 Vib (V=0) 9 0.122932D+01 0.089665 0.206462 Vib (V=0) 10 0.115214D+01 0.061504 0.141619 Vib (V=0) 11 0.113843D+01 0.056306 0.129649 Vib (V=0) 12 0.112992D+01 0.053047 0.122146 Vib (V=0) 13 0.110411D+01 0.043014 0.099044 Vib (V=0) 14 0.107254D+01 0.030413 0.070029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957222D+06 5.981012 13.771790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015781 -0.000012651 0.000008478 2 6 0.000020542 0.000000640 -0.000002115 3 6 -0.000026334 0.000002974 -0.000018599 4 6 -0.000019667 0.000022590 -0.000018556 5 6 0.000024163 -0.000012637 0.000004281 6 6 -0.000008958 0.000016937 0.000013380 7 1 0.000009087 0.000000583 0.000012862 8 1 0.000005233 -0.000001256 0.000014328 9 1 -0.000009301 0.000000890 -0.000023861 10 6 -0.000000133 0.000005164 0.000038415 11 6 0.000039488 0.000003306 0.000041979 12 1 -0.000009842 0.000000273 -0.000022965 13 1 -0.000001427 0.000001027 -0.000002298 14 1 0.000003911 0.000003940 0.000022446 15 16 -0.000051257 -0.000059927 -0.000042948 16 8 0.000022112 0.000041397 -0.000011861 17 8 0.000025664 -0.000001778 0.000011958 18 1 -0.000008025 -0.000012181 -0.000021922 19 1 0.000000524 0.000000711 -0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059927 RMS 0.000020331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069484 RMS 0.000019426 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 --- -0.04890 0.00556 0.00716 0.00865 0.01094 Eigenvalues --- 0.01712 0.01973 0.02250 0.02277 0.02338 Eigenvalues --- 0.02620 0.02789 0.03048 0.03307 0.04245 Eigenvalues --- 0.04714 0.06361 0.07155 0.08027 0.08469 Eigenvalues --- 0.10303 0.10758 0.10943 0.11128 0.11241 Eigenvalues --- 0.11362 0.14273 0.14804 0.14989 0.16466 Eigenvalues --- 0.20309 0.24747 0.26096 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27552 0.27985 0.28043 Eigenvalues --- 0.31113 0.40346 0.41649 0.43530 0.45653 Eigenvalues --- 0.49729 0.64046 0.64496 0.67281 0.71100 Eigenvalues --- 0.96691 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74616 -0.32308 -0.27531 0.21040 0.16739 D30 A28 R7 R6 R9 1 0.16642 -0.15377 0.12856 -0.11345 0.11259 Angle between quadratic step and forces= 69.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102859 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 -0.00001 0.00000 0.00001 0.00001 2.55917 R2 2.73635 0.00001 0.00000 -0.00002 -0.00002 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76117 0.00000 0.00000 -0.00007 -0.00007 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75794 -0.00001 0.00000 -0.00009 -0.00009 2.75785 R7 2.59226 0.00000 0.00000 0.00014 0.00014 2.59240 R8 2.75663 0.00000 0.00000 -0.00006 -0.00006 2.75657 R9 2.58987 -0.00004 0.00000 0.00006 0.00006 2.58993 R10 2.55901 -0.00002 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05045 0.00000 0.00000 0.00004 0.00004 2.05049 R14 2.04579 0.00000 0.00000 0.00002 0.00002 2.04580 R15 2.04806 0.00000 0.00000 -0.00002 -0.00002 2.04805 R16 3.92625 0.00004 0.00000 -0.00023 -0.00023 3.92602 R17 2.04829 0.00000 0.00000 0.00002 0.00002 2.04830 R18 2.74717 0.00007 0.00000 0.00036 0.00036 2.74753 R19 2.69819 -0.00002 0.00000 0.00009 0.00009 2.69828 A1 2.10877 0.00001 0.00000 0.00001 0.00001 2.10878 A2 2.12112 0.00000 0.00000 -0.00002 -0.00002 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12254 0.00000 0.00000 -0.00006 -0.00006 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04201 0.00000 0.00000 0.00006 0.00006 2.04207 A7 2.05095 -0.00001 0.00000 0.00003 0.00003 2.05097 A8 2.10294 0.00002 0.00000 0.00009 0.00009 2.10303 A9 2.12258 -0.00002 0.00000 -0.00006 -0.00006 2.12252 A10 2.06221 0.00001 0.00000 0.00004 0.00004 2.06225 A11 2.11033 -0.00006 0.00000 -0.00017 -0.00017 2.11016 A12 2.10282 0.00004 0.00000 0.00017 0.00017 2.10299 A13 2.12393 -0.00001 0.00000 -0.00006 -0.00006 2.12387 A14 2.04198 0.00001 0.00000 0.00004 0.00004 2.04202 A15 2.11723 0.00000 0.00000 0.00002 0.00002 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05841 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.14680 -0.00001 0.00000 -0.00016 -0.00016 2.14664 A20 2.12645 0.00000 0.00000 -0.00006 -0.00006 2.12638 A21 1.94801 0.00001 0.00000 -0.00004 -0.00004 1.94797 A22 2.13112 0.00003 0.00000 0.00009 0.00009 2.13122 A23 1.67360 -0.00005 0.00000 -0.00055 -0.00055 1.67305 A24 2.16445 -0.00003 0.00000 -0.00008 -0.00008 2.16438 A25 1.72817 0.00001 0.00000 0.00086 0.00086 1.72903 A26 1.97825 0.00000 0.00000 -0.00003 -0.00003 1.97823 A27 1.43307 0.00002 0.00000 -0.00018 -0.00018 1.43289 A28 2.24735 0.00001 0.00000 -0.00039 -0.00039 2.24697 A29 2.12840 0.00002 0.00000 -0.00017 -0.00017 2.12823 D1 -0.01883 -0.00001 0.00000 -0.00130 -0.00130 -0.02013 D2 -3.14000 -0.00001 0.00000 -0.00133 -0.00133 -3.14134 D3 3.12342 -0.00001 0.00000 -0.00108 -0.00108 3.12234 D4 0.00224 -0.00001 0.00000 -0.00111 -0.00111 0.00113 D5 0.00462 0.00000 0.00000 0.00022 0.00022 0.00484 D6 -3.13550 0.00001 0.00000 0.00070 0.00070 -3.13481 D7 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D8 0.00546 0.00001 0.00000 0.00048 0.00048 0.00595 D9 0.00874 0.00001 0.00000 0.00131 0.00131 0.01005 D10 3.02799 0.00003 0.00000 0.00184 0.00184 3.02983 D11 3.13077 0.00001 0.00000 0.00134 0.00134 3.13211 D12 -0.13316 0.00003 0.00000 0.00187 0.00187 -0.13129 D13 0.01435 -0.00001 0.00000 -0.00028 -0.00028 0.01407 D14 3.02242 0.00000 0.00000 0.00007 0.00007 3.02249 D15 -3.00344 -0.00003 0.00000 -0.00083 -0.00083 -3.00427 D16 0.00463 -0.00002 0.00000 -0.00048 -0.00048 0.00415 D17 2.77327 -0.00002 0.00000 -0.00102 -0.00102 2.77225 D18 0.03380 -0.00001 0.00000 -0.00021 -0.00021 0.03359 D19 -0.49577 0.00000 0.00000 -0.00046 -0.00046 -0.49622 D20 3.04794 0.00001 0.00000 0.00035 0.00035 3.04830 D21 -0.02877 0.00000 0.00000 -0.00076 -0.00076 -0.02953 D22 3.12431 -0.00001 0.00000 -0.00109 -0.00109 3.12322 D23 -3.03744 0.00000 0.00000 -0.00108 -0.00108 -3.03852 D24 0.11564 -0.00001 0.00000 -0.00141 -0.00141 0.11423 D25 -2.90305 -0.00002 0.00000 -0.00076 -0.00076 -2.90380 D26 -1.07882 -0.00003 0.00000 -0.00006 -0.00006 -1.07889 D27 0.39493 -0.00003 0.00000 -0.00065 -0.00065 0.39428 D28 0.10192 -0.00001 0.00000 -0.00041 -0.00041 0.10151 D29 1.92615 -0.00002 0.00000 0.00028 0.00028 1.92643 D30 -2.88328 -0.00003 0.00000 -0.00031 -0.00031 -2.88359 D31 0.01961 0.00001 0.00000 0.00082 0.00082 0.02043 D32 -3.12351 0.00000 0.00000 0.00032 0.00032 -3.12319 D33 -3.13397 0.00002 0.00000 0.00117 0.00117 -3.13280 D34 0.00610 0.00001 0.00000 0.00067 0.00067 0.00677 D35 0.98693 -0.00003 0.00000 0.00152 0.00152 0.98846 D36 -3.13428 -0.00001 0.00000 0.00167 0.00167 -3.13260 D37 -1.17036 -0.00001 0.00000 0.00155 0.00155 -1.16880 D38 1.82261 -0.00004 0.00000 -0.00220 -0.00220 1.82041 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004713 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-2.067916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|PTH115|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.0392234788,0.1941753704,-0.0795563293|C,- 1.2054313255,-0.2820287157,0.417611348|C,-2.2379399427,0.6114780677,0. 9377248246|C,-1.9730747474,2.0459822347,0.8930062379|C,-0.7096770745,2 .495099638,0.3185020281|C,0.2174645903,1.6181958655,-0.1345137016|H,-4 .1267867622,0.6398001333,1.992219165|H,0.7371210867,-0.4744867889,-0.4 518827983|H,-1.4073837321,-1.3513693324,0.464573906|C,-3.4615729758,0. 1175048604,1.3124901758|C,-2.9439116439,2.9521052724,1.2316582155|H,-0 .5384693222,3.5715078303,0.2794056755|H,1.1673667384,1.949188077,-0.54 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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 07 11:42:07 2018.