Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8992. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_REACTANTSOPT_ENDO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- EX3_REACTANTSOPT_ENDO --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.62983 1.26151 0. C -0.39051 0.67826 0.25579 C 0.76913 1.46956 0.37332 C 0.66539 2.86316 0.22934 C -0.58975 3.44173 -0.03041 C -1.73137 2.65039 -0.14288 H 2.09896 -0.21106 0.17876 H -2.51781 0.638 -0.09063 H -0.31767 -0.40281 0.36323 C 2.05584 0.77973 0.67328 C 1.84062 3.80111 0.29967 H -0.67198 4.52213 -0.14752 H -2.69738 3.10967 -0.34341 H 1.6592 4.63876 1.00666 S 4.22516 1.69778 0.109 O 3.7311 3.18233 0.74063 O 4.24832 1.76403 -1.35331 H 2.12915 0.58509 1.76318 H 2.07168 4.21193 -0.70745 Add virtual bond connecting atoms O16 and C11 Dist= 3.85D+00. The following ModRedundant input section has been read: B 11 16 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 estimate D2E/DX2 ! ! R2 R(1,6) 1.3999 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4088 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,10) 1.4905 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,11) 1.5053 estimate D2E/DX2 ! ! R10 R(5,6) 1.3936 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1082 estimate D2E/DX2 ! ! R14 R(10,15) 2.4222 Frozen ! ! R15 R(10,18) 1.1096 estimate D2E/DX2 ! ! R16 R(11,14) 1.111 estimate D2E/DX2 ! ! R17 R(11,16) 2.0375 Frozen ! ! R18 R(11,19) 1.112 estimate D2E/DX2 ! ! R19 R(15,16) 1.6873 estimate D2E/DX2 ! ! R20 R(15,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9032 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0636 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0331 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8191 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5517 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6289 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1994 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8679 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9222 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5353 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7573 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6866 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8262 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6731 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5006 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7164 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1258 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1576 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9521 estimate D2E/DX2 ! ! A20 A(3,10,18) 109.6285 estimate D2E/DX2 ! ! A21 A(7,10,18) 106.196 estimate D2E/DX2 ! ! A22 A(4,11,14) 111.8405 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.0445 estimate D2E/DX2 ! ! A24 A(4,11,19) 110.4949 estimate D2E/DX2 ! ! A25 A(14,11,16) 104.0495 estimate D2E/DX2 ! ! A26 A(14,11,19) 109.3736 estimate D2E/DX2 ! ! A27 A(16,11,19) 96.6283 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.7998 estimate D2E/DX2 ! ! A29 A(11,16,15) 117.2503 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0119 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8353 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8667 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0433 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1099 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9565 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7688 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0778 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0024 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8582 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8209 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3186 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0804 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.3626 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.8805 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.8374 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2103 estimate D2E/DX2 ! ! D18 D(2,3,10,18) -81.7684 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -145.9746 estimate D2E/DX2 ! ! D20 D(4,3,10,18) 97.0466 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.1805 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.6916 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 178.5821 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -1.2901 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -129.2246 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -4.2846 estimate D2E/DX2 ! ! D27 D(3,4,11,19) 108.6797 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 52.4483 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 177.3882 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -69.6475 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.1952 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.9583 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.6772 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.1694 estimate D2E/DX2 ! ! D35 D(4,11,16,15) 38.0554 estimate D2E/DX2 ! ! D36 D(14,11,16,15) 166.3923 estimate D2E/DX2 ! ! D37 D(19,11,16,15) -81.6862 estimate D2E/DX2 ! ! D38 D(17,15,16,11) 63.72 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629834 1.261510 0.000000 2 6 0 -0.390505 0.678263 0.255791 3 6 0 0.769132 1.469563 0.373319 4 6 0 0.665395 2.863164 0.229337 5 6 0 -0.589751 3.441731 -0.030412 6 6 0 -1.731373 2.650392 -0.142884 7 1 0 2.098958 -0.211056 0.178764 8 1 0 -2.517812 0.638002 -0.090625 9 1 0 -0.317665 -0.402810 0.363225 10 6 0 2.055838 0.779730 0.673279 11 6 0 1.840624 3.801111 0.299667 12 1 0 -0.671983 4.522125 -0.147520 13 1 0 -2.697375 3.109670 -0.343413 14 1 0 1.659201 4.638764 1.006665 15 16 0 4.225162 1.697779 0.108999 16 8 0 3.731103 3.182328 0.740634 17 8 0 4.248316 1.764028 -1.353307 18 1 0 2.129154 0.585092 1.763176 19 1 0 2.071679 4.211930 -0.707451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393392 0.000000 3 C 2.436738 1.408803 0.000000 4 C 2.808196 2.426812 1.404854 0.000000 5 C 2.415794 2.785384 2.428787 1.406272 0.000000 6 C 1.399900 2.417884 2.813067 2.434814 1.393617 7 H 4.013016 2.644664 2.151922 3.392416 4.540459 8 H 1.088798 2.155704 3.422096 3.896990 3.403225 9 H 2.150275 1.088837 2.164950 3.413344 3.874207 10 C 3.777512 2.483785 1.490456 2.543838 3.818451 11 C 4.310853 3.838234 2.567029 1.505275 2.478877 12 H 3.401595 3.875199 3.415585 2.163967 1.089829 13 H 2.161775 3.404766 3.901324 3.420092 2.156458 14 H 4.820474 4.522242 3.352191 2.178220 2.750673 15 S 5.872239 4.729201 3.473628 3.747605 5.122909 16 O 5.742624 4.846965 3.441185 3.124397 4.396770 17 O 6.052818 5.028592 3.895211 4.068192 5.288821 18 H 4.206700 2.937613 2.136270 3.112051 4.332411 19 H 4.786091 4.413274 3.222618 2.162031 2.852157 6 7 8 9 10 6 C 0.000000 7 H 4.791949 0.000000 8 H 2.161234 4.701918 0.000000 9 H 3.402464 2.431226 2.475867 0.000000 10 C 4.302147 1.108179 4.639171 2.669841 0.000000 11 C 3.778779 4.022293 5.399403 4.726013 3.051991 12 H 2.150747 5.494322 4.300783 4.964009 4.703216 13 H 1.088259 5.857021 2.491041 4.301148 5.390298 14 H 4.095251 4.939591 5.887069 5.453392 3.893663 15 S 6.037485 2.858192 6.828666 5.011425 2.422229 16 O 5.558975 3.807184 6.798053 5.421086 2.929766 17 O 6.165018 3.296655 6.974438 5.337589 3.143700 18 H 4.775165 1.773450 5.003366 2.987095 1.109565 19 H 4.149740 4.510978 5.849518 5.305765 3.699549 11 12 13 14 15 11 C 0.000000 12 H 2.651986 0.000000 13 H 4.635200 2.477018 0.000000 14 H 1.111046 2.603875 4.810467 0.000000 15 S 3.185339 5.659043 7.079522 4.004916 0.000000 16 O 2.037463 4.687328 6.519645 2.546519 1.687289 17 O 3.560760 5.768047 7.146556 4.531787 1.463989 18 H 3.545121 5.195898 5.840085 4.150352 2.892684 19 H 1.111956 2.817344 4.908297 1.813979 3.409551 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 3.218302 3.948823 0.000000 19 H 2.431197 3.338728 4.388765 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 3.199597 -0.876531 0.174120 2 6 0 1.961292 -1.447724 -0.112031 3 6 0 0.812145 -0.645430 -0.255248 4 6 0 0.925382 0.746876 -0.105992 5 6 0 2.179362 1.313235 0.184479 6 6 0 3.310619 0.511078 0.322217 7 1 0 -0.537441 -2.313929 -0.095572 8 1 0 4.079364 -1.508459 0.284380 9 1 0 1.880979 -2.527872 -0.223377 10 6 0 -0.473468 -1.322681 -0.586892 11 6 0 -0.239105 1.695870 -0.202090 12 1 0 2.268829 2.392598 0.305717 13 1 0 4.275838 0.960958 0.546419 14 1 0 -0.033280 2.533093 -0.902887 15 16 0 -2.646895 -0.385481 -0.072046 16 8 0 -2.124310 1.095555 -0.688796 17 8 0 -2.703943 -0.321707 1.389440 18 1 0 -0.522841 -1.514622 -1.678613 19 1 0 -0.490046 2.106973 0.800141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1392514 0.5695197 0.4947468 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.046361465396 -1.656403977017 0.329038570124 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 3.706304291366 -2.735802204644 -0.211707181819 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 1.534731325744 -1.219685163163 -0.482349012365 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 1.748718413766 1.411391712437 -0.200294965008 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 4.118397156549 2.481653930853 0.348615000899 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 6.256162496276 0.965798233488 0.608901959591 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 -1.015616423385 -4.372692157176 -0.180604232900 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 7.708880840243 -2.850573571461 0.537399882086 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 3.554535502841 -4.776984904105 -0.422122260308 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 -0.894725516819 -2.499504267073 -1.109064856916 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 -0.451843375766 3.204729689914 -0.381895096714 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 4.287465127462 4.521354439856 0.577722133849 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 8.080163713015 1.815948355075 1.032582382637 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 -0.062889246839 4.786852206173 -1.706209150853 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 -5.001906240391 -0.728452637045 -0.136147836853 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 -4.014363450924 2.070299590848 -1.301635973734 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.109711396628 -0.607938492584 2.625661116441 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 -0.988026330652 -2.862221350970 -3.172119142493 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 -0.926052095083 3.981602660450 1.512048129227 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 328.6815702939 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) = 0.901612239331E-01 A.U. after 24 cycles NFock= 23 Conv=0.81D-08 -V/T= 1.0027 ********************************************************************** 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 -- -1.13120 -1.10757 -1.00425 -0.98428 -0.96401 Alpha occ. eigenvalues -- -0.89271 -0.83631 -0.78594 -0.76314 -0.71573 Alpha occ. eigenvalues -- -0.63018 -0.58176 -0.57833 -0.57072 -0.55444 Alpha occ. eigenvalues -- -0.52786 -0.51643 -0.51518 -0.50311 -0.48601 Alpha occ. eigenvalues -- -0.46856 -0.45731 -0.45096 -0.42957 -0.40124 Alpha occ. eigenvalues -- -0.37714 -0.36542 -0.35270 -0.30655 Alpha virt. eigenvalues -- -0.05165 -0.01520 -0.00325 0.01041 0.02894 Alpha virt. eigenvalues -- 0.04889 0.08689 0.11335 0.14411 0.16010 Alpha virt. eigenvalues -- 0.16533 0.17099 0.17294 0.17459 0.17990 Alpha virt. eigenvalues -- 0.18171 0.19233 0.19806 0.20240 0.20326 Alpha virt. eigenvalues -- 0.21256 0.21485 0.21599 0.21943 0.22101 Alpha virt. eigenvalues -- 0.22400 0.24600 0.25298 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13120 -1.10757 -1.00425 -0.98428 -0.96401 1 1 C 1S 0.01070 0.34182 -0.37904 -0.09462 0.09066 2 1PX -0.00472 -0.10718 0.04734 -0.08955 0.02409 3 1PY 0.00263 0.07881 -0.00843 -0.14178 0.03823 4 1PZ -0.00058 -0.01321 0.00840 -0.03022 0.00807 5 2 C 1S 0.01570 0.34349 -0.28870 0.29387 -0.04026 6 1PX -0.00455 0.00412 -0.10203 -0.16237 0.06246 7 1PY 0.00614 0.13398 -0.02649 0.00936 -0.00298 8 1PZ 0.00005 0.01256 -0.02139 -0.03124 0.01173 9 3 C 1S 0.03281 0.36695 0.03574 0.45437 -0.12251 10 1PX -0.00744 0.10758 -0.10105 -0.03454 0.00177 11 1PY 0.00407 0.06197 0.15795 -0.10485 0.00040 12 1PZ 0.00157 0.02443 -0.00411 -0.02208 0.00166 13 4 C 1S 0.02953 0.40053 0.41492 0.02967 -0.08042 14 1PX -0.00468 0.09887 -0.08906 -0.12626 0.01637 15 1PY -0.00581 -0.05882 0.14260 -0.19206 0.02899 16 1PZ 0.00038 0.01442 0.00210 -0.04294 0.00659 17 5 C 1S 0.01521 0.38174 0.17386 -0.34662 0.03587 18 1PX -0.00426 -0.02621 -0.18478 -0.09521 0.06026 19 1PY -0.00544 -0.12943 0.05706 0.01660 -0.00931 20 1PZ -0.00097 -0.01699 -0.02834 -0.01644 0.01064 21 6 C 1S 0.01088 0.35010 -0.20350 -0.36794 0.12680 22 1PX -0.00516 -0.12546 -0.03174 0.04973 0.00345 23 1PY -0.00156 -0.04880 0.13503 -0.05261 -0.01484 24 1PZ -0.00100 -0.02809 0.00675 0.00443 -0.00066 25 7 H 1S 0.02067 0.03767 -0.00604 0.14971 -0.02536 26 8 H 1S 0.00266 0.09743 -0.15149 -0.03909 0.04031 27 9 H 1S 0.00515 0.09853 -0.11355 0.13963 -0.02010 28 10 C 1S 0.04752 0.09627 0.02588 0.34140 -0.04648 29 1PX -0.02155 0.06988 -0.00169 0.13075 -0.05380 30 1PY 0.01606 0.02801 0.03900 0.02505 0.00563 31 1PZ 0.01393 0.01264 0.00084 0.01543 -0.00814 32 11 C 1S 0.02336 0.14614 0.47031 -0.01030 -0.00975 33 1PX -0.00346 0.07512 0.12474 -0.02693 -0.06074 34 1PY -0.01146 -0.03951 -0.02853 -0.04528 -0.00145 35 1PZ 0.00528 0.01085 0.02739 -0.00777 -0.00603 36 12 H 1S 0.00470 0.11741 0.10186 -0.15517 0.01499 37 13 H 1S 0.00270 0.09996 -0.07804 -0.15628 0.05619 38 14 H 1S 0.00580 0.05801 0.20367 -0.02139 -0.00502 39 15 S 1S 0.56050 -0.02734 0.01138 0.04951 0.20146 40 1PX 0.03530 0.00772 0.02634 0.05216 0.09422 41 1PY 0.08558 -0.00412 0.02535 0.03565 0.23174 42 1PZ 0.30515 -0.02000 -0.03133 -0.06673 -0.21095 43 1D 0 0.08180 -0.00549 -0.00827 -0.01521 -0.04409 44 1D+1 -0.01268 0.00065 -0.00063 -0.00194 -0.00728 45 1D-1 -0.00565 0.00034 -0.00136 -0.00585 -0.02877 46 1D+2 -0.00849 0.00088 -0.00106 -0.00400 -0.02810 47 1D-2 0.00663 -0.00018 0.00294 0.00329 0.02235 48 16 O 1S 0.15663 -0.00369 0.10126 0.16383 0.79611 49 1PX -0.02860 0.00980 0.03837 0.00083 -0.04256 50 1PY -0.10041 0.00399 -0.00876 -0.04476 -0.17938 51 1PZ 0.07412 -0.00153 0.01828 0.01517 0.07297 52 17 O 1S 0.65069 -0.04156 -0.05440 -0.10559 -0.31081 53 1PX 0.02229 0.00062 0.00507 0.00904 0.01459 54 1PY -0.00213 0.00044 0.00650 0.00718 0.04543 55 1PZ -0.32330 0.01884 0.01236 0.01654 0.02953 56 18 H 1S 0.01534 0.03776 0.00906 0.14602 -0.01516 57 19 H 1S 0.01417 0.05727 0.20190 -0.01203 0.00404 6 7 8 9 10 O O O O O Eigenvalues -- -0.89271 -0.83631 -0.78594 -0.76314 -0.71573 1 1 C 1S 0.36957 0.11288 0.12802 0.11797 0.24135 2 1PX -0.02377 0.17940 0.15501 0.00643 0.10688 3 1PY -0.13352 0.15323 0.17968 -0.09287 -0.16128 4 1PZ -0.01649 0.04725 0.04561 -0.00706 0.00307 5 2 C 1S 0.22002 -0.20551 -0.33351 -0.01192 -0.13739 6 1PX 0.21797 -0.01054 0.02359 0.13893 0.24696 7 1PY -0.02948 -0.04551 0.18566 -0.02682 -0.06355 8 1PZ 0.03979 -0.00846 0.02165 0.02455 0.03479 9 3 C 1S -0.18408 -0.01242 0.17327 -0.12276 -0.16934 10 1PX 0.08052 -0.27030 -0.06967 -0.02929 -0.18066 11 1PY -0.00026 -0.12909 0.33918 0.05973 0.07586 12 1PZ 0.02149 -0.07273 0.01912 0.00359 -0.04670 13 4 C 1S -0.01432 -0.18180 0.25626 0.10113 0.17191 14 1PX -0.19092 -0.18921 -0.12507 0.04298 0.11346 15 1PY 0.14600 0.05924 -0.27862 0.08601 0.14156 16 1PZ -0.01456 -0.02938 -0.04950 0.01800 0.01969 17 5 C 1S -0.30482 -0.10366 -0.30861 0.04223 0.13110 18 1PX -0.09935 0.19259 -0.06428 -0.13625 -0.25388 19 1PY 0.03248 0.02168 -0.19536 0.02349 0.06541 20 1PZ -0.01344 0.03875 -0.03020 -0.02288 -0.04711 21 6 C 1S -0.13477 0.32661 0.09714 -0.12724 -0.20991 22 1PX 0.09270 0.14235 0.11416 -0.02920 -0.05047 23 1PY -0.22376 -0.03924 -0.22852 -0.06877 -0.13958 24 1PZ -0.00267 0.02323 0.00030 -0.01150 -0.02452 25 7 H 1S -0.09972 0.23825 -0.12512 0.04071 0.17256 26 8 H 1S 0.19784 0.08676 0.07177 0.08839 0.22271 27 9 H 1S 0.10340 -0.06114 -0.26187 0.00321 -0.03553 28 10 C 1S -0.22617 0.47788 -0.12053 0.07371 0.29222 29 1PX -0.04960 0.02236 0.01298 -0.12529 -0.05315 30 1PY -0.00328 -0.04901 0.13398 -0.00435 -0.09611 31 1PZ 0.00175 -0.03107 0.01873 -0.01047 -0.07662 32 11 C 1S 0.45105 0.24814 -0.08989 -0.08047 -0.19531 33 1PX 0.02286 -0.03089 0.02733 0.10898 0.09014 34 1PY 0.07088 0.06183 -0.15981 -0.04913 -0.12550 35 1PZ 0.02361 0.00952 -0.01044 0.02067 -0.02854 36 12 H 1S -0.12306 -0.01925 -0.26176 0.02363 0.08268 37 13 H 1S -0.06564 0.21299 0.04748 -0.09129 -0.16255 38 14 H 1S 0.22453 0.13306 -0.10774 -0.05926 -0.13022 39 15 S 1S -0.05383 0.04616 -0.00399 0.53526 -0.23843 40 1PX -0.02006 0.06359 -0.00424 0.04544 0.03472 41 1PY 0.00086 -0.06549 0.01405 -0.01986 -0.02544 42 1PZ 0.03104 -0.01286 0.00099 -0.10527 0.00637 43 1D 0 0.00528 -0.00541 0.00023 -0.01898 0.00110 44 1D+1 0.00154 -0.00052 -0.00025 -0.00171 -0.00198 45 1D-1 0.00456 0.00637 -0.00128 -0.00872 -0.00015 46 1D+2 0.00250 0.00867 -0.00034 -0.00548 0.00269 47 1D-2 0.00132 -0.00646 0.00197 0.00176 -0.00738 48 16 O 1S 0.00858 -0.11131 -0.01147 -0.40420 0.17740 49 1PX 0.06224 0.05867 -0.00667 -0.11104 -0.00475 50 1PY 0.04732 0.01236 -0.01768 -0.23460 0.07127 51 1PZ 0.01141 0.00644 -0.00043 0.06064 -0.06580 52 17 O 1S 0.05048 -0.05044 0.00165 -0.47252 0.23206 53 1PX -0.00324 0.01784 -0.00123 0.02469 0.00211 54 1PY 0.00241 -0.01498 0.00434 -0.01163 -0.00876 55 1PZ 0.00521 -0.00796 0.00049 -0.21307 0.14221 56 18 H 1S -0.10399 0.24422 -0.08055 0.04774 0.19711 57 19 H 1S 0.22282 0.13370 -0.08494 -0.05480 -0.15005 11 12 13 14 15 O O O O O Eigenvalues -- -0.63018 -0.58176 -0.57833 -0.57072 -0.55444 1 1 C 1S -0.00197 0.08149 0.15189 0.02490 -0.04204 2 1PX 0.25436 -0.15456 0.26510 0.07052 0.11603 3 1PY -0.22797 -0.28221 -0.00543 0.05021 -0.03397 4 1PZ 0.02956 -0.04603 0.04072 0.10195 0.05207 5 2 C 1S 0.07407 -0.05603 -0.14972 -0.03208 0.00793 6 1PX -0.04449 0.31969 -0.18802 -0.11673 -0.06760 7 1PY -0.28131 0.08730 0.25942 0.02001 -0.15462 8 1PZ -0.02986 0.07875 -0.02283 0.09682 0.02406 9 3 C 1S 0.10839 0.06886 0.23475 0.02176 -0.03525 10 1PX -0.13345 -0.18420 0.02424 -0.01483 0.02769 11 1PY 0.03185 0.24605 -0.15384 -0.11357 0.03494 12 1PZ -0.01230 0.00692 -0.02819 0.18967 0.09283 13 4 C 1S 0.11335 -0.11014 -0.17627 -0.02421 0.08610 14 1PX -0.23269 -0.16580 0.19238 0.01814 0.09496 15 1PY 0.00752 -0.31984 -0.04780 0.02821 -0.02728 16 1PZ -0.03689 -0.00534 -0.02129 0.33597 0.08271 17 5 C 1S 0.01623 0.10034 0.11541 0.02574 -0.00155 18 1PX 0.04397 0.34148 -0.10955 -0.11993 -0.10785 19 1PY 0.30226 0.10040 0.30772 0.01099 -0.10117 20 1PZ 0.03999 0.10331 -0.01890 0.15863 0.01048 21 6 C 1S 0.04673 -0.09673 -0.16167 -0.02393 0.01938 22 1PX 0.34250 -0.24826 0.04549 -0.00623 0.08151 23 1PY 0.20318 0.23667 -0.16653 -0.10302 0.02113 24 1PZ 0.08530 -0.00953 -0.02068 0.09329 0.04675 25 7 H 1S -0.12760 -0.08557 -0.07993 0.07926 0.11069 26 8 H 1S 0.22507 0.06618 0.23376 0.03990 0.06271 27 9 H 1S 0.21748 -0.11310 -0.24358 -0.02933 0.11640 28 10 C 1S -0.12388 0.03896 -0.05235 0.00188 -0.00798 29 1PX 0.12787 -0.01765 0.18231 0.03199 -0.06574 30 1PY 0.15095 0.17702 0.09632 -0.05806 -0.11116 31 1PZ 0.06898 -0.00076 0.07024 0.15628 0.12147 32 11 C 1S -0.06477 0.04378 -0.02390 -0.01903 -0.02917 33 1PX 0.13416 -0.22358 -0.09735 -0.13285 -0.11752 34 1PY -0.22433 -0.01877 0.29475 -0.07198 -0.03983 35 1PZ 0.00040 0.10063 -0.10371 0.59038 0.02023 36 12 H 1S 0.21049 0.15180 0.27448 0.02471 -0.08092 37 13 H 1S 0.28846 -0.13553 -0.10719 -0.03268 0.07478 38 14 H 1S -0.12861 -0.05181 0.18973 -0.34582 -0.05866 39 15 S 1S -0.01556 0.00407 0.02974 -0.04689 0.03773 40 1PX -0.02817 0.09104 -0.09362 0.03262 -0.05971 41 1PY 0.06721 -0.08361 0.00775 0.09735 -0.35204 42 1PZ -0.00754 0.04996 0.05341 -0.00594 0.23597 43 1D 0 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85938 37 13 H 1S 0.00000 0.84615 38 14 H 1S 0.00000 0.00000 0.85829 39 15 S 1S 0.00000 0.00000 0.00000 1.88010 40 1PX 0.00000 0.00000 0.00000 0.00000 0.98673 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.83291 42 1PZ 0.00000 0.78849 43 1D 0 0.00000 0.00000 0.09918 44 1D+1 0.00000 0.00000 0.00000 0.08873 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.11683 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02168 47 1D-2 0.00000 0.02530 48 16 O 1S 0.00000 0.00000 1.94220 49 1PX 0.00000 0.00000 0.00000 1.49905 50 1PY 0.00000 0.00000 0.00000 0.00000 1.49545 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.74955 52 17 O 1S 0.00000 1.88646 53 1PX 0.00000 0.00000 1.70946 54 1PY 0.00000 0.00000 0.00000 1.69904 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.34663 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84255 57 19 H 1S 0.00000 0.85323 Gross orbital populations: 1 1 1 C 1S 1.10604 2 1PX 1.02592 3 1PY 0.99634 4 1PZ 0.95053 5 2 C 1S 1.11241 6 1PX 0.98933 7 1PY 1.08363 8 1PZ 1.05939 9 3 C 1S 1.08738 10 1PX 0.93719 11 1PY 0.91480 12 1PZ 0.86413 13 4 C 1S 1.09886 14 1PX 0.96050 15 1PY 1.01162 16 1PZ 1.12459 17 5 C 1S 1.10064 18 1PX 0.95555 19 1PY 1.05742 20 1PZ 0.99209 21 6 C 1S 1.10242 22 1PX 1.04538 23 1PY 0.99671 24 1PZ 1.04767 25 7 H 1S 0.84866 26 8 H 1S 0.85615 27 9 H 1S 0.83926 28 10 C 1S 1.17034 29 1PX 1.11324 30 1PY 1.15303 31 1PZ 1.15169 32 11 C 1S 1.16327 33 1PX 0.67450 34 1PY 0.91662 35 1PZ 1.06532 36 12 H 1S 0.85938 37 13 H 1S 0.84615 38 14 H 1S 0.85829 39 15 S 1S 1.88010 40 1PX 0.98673 41 1PY 0.83291 42 1PZ 0.78849 43 1D 0 0.09918 44 1D+1 0.08873 45 1D-1 0.11683 46 1D+2 0.02168 47 1D-2 0.02530 48 16 O 1S 1.94220 49 1PX 1.49905 50 1PY 1.49545 51 1PZ 1.74955 52 17 O 1S 1.88646 53 1PX 1.70946 54 1PY 1.69904 55 1PZ 1.34663 56 18 H 1S 0.84255 57 19 H 1S 0.85323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195573 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105702 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.192175 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 0.848656 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856153 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.588299 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.819711 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859377 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 0.846146 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.839942 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.686252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.641587 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842548 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 0.853234 Mulliken charges: 1 1 C -0.078824 2 C -0.244766 3 C 0.196499 4 C -0.195573 5 C -0.105702 6 C -0.192175 7 H 0.151344 8 H 0.143847 9 H 0.160739 10 C -0.588299 11 C 0.180289 12 H 0.140623 13 H 0.153854 14 H 0.141708 15 S 1.160058 16 O -0.686252 17 O -0.641587 18 H 0.157452 19 H 0.146766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065023 2 C -0.084027 3 C 0.196499 4 C -0.195573 5 C 0.034921 6 C -0.038321 10 C -0.279503 11 C 0.468762 15 S 1.160058 16 O -0.686252 17 O -0.641587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3298 Y= 0.2347 Z= -2.0670 Tot= 3.1234 N-N= 3.286815702939D+02 E-N=-5.869582921189D+02 KE=-3.370732727897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.131197 -0.862442 2 O -1.107567 -1.107763 3 O -1.004248 -0.994481 4 O -0.984282 -0.988601 5 O -0.964012 -0.787399 6 O -0.892708 -0.889886 7 O -0.836311 -0.853731 8 O -0.785939 -0.778935 9 O -0.763138 -0.644484 10 O -0.715725 -0.700665 11 O -0.630176 -0.621341 12 O -0.581758 -0.527706 13 O -0.578325 -0.576813 14 O -0.570717 -0.561050 15 O -0.554440 -0.425379 16 O -0.527856 -0.500236 17 O -0.516434 -0.461759 18 O -0.515182 -0.500784 19 O -0.503113 -0.432093 20 O -0.486015 -0.367137 21 O -0.468558 -0.472772 22 O -0.457310 -0.444996 23 O -0.450959 -0.426730 24 O -0.429571 -0.316445 25 O -0.401244 -0.253575 26 O -0.377136 -0.267244 27 O -0.365423 -0.390503 28 O -0.352703 -0.388052 29 O -0.306554 -0.310662 30 V -0.051648 -0.281404 31 V -0.015204 -0.192716 32 V -0.003246 -0.284211 33 V 0.010411 -0.275775 34 V 0.028944 -0.089410 35 V 0.048888 -0.093933 36 V 0.086887 -0.242472 37 V 0.113348 -0.211199 38 V 0.144107 -0.200896 39 V 0.160104 -0.245094 40 V 0.165334 -0.208453 41 V 0.170993 -0.250525 42 V 0.172942 -0.191671 43 V 0.174588 -0.209506 44 V 0.179899 -0.219582 45 V 0.181707 -0.200571 46 V 0.192327 -0.086941 47 V 0.198065 -0.235038 48 V 0.202402 -0.116738 49 V 0.203255 -0.232961 50 V 0.212561 -0.119934 51 V 0.214847 -0.213255 52 V 0.215988 -0.116590 53 V 0.219427 -0.240482 54 V 0.221009 -0.211105 55 V 0.223995 -0.222577 56 V 0.245997 -0.260803 57 V 0.252977 -0.018887 Total kinetic energy from orbitals=-3.370732727897D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122194 -0.001605716 0.000594876 2 6 -0.004428333 -0.000406399 -0.001381532 3 6 0.030766933 -0.001246743 0.000349869 4 6 0.028536492 -0.003927127 0.007800392 5 6 0.000846122 0.004115942 -0.000196233 6 6 0.001297790 0.002000507 -0.000231080 7 1 0.007379145 0.013377536 0.000619104 8 1 -0.000326097 -0.000127561 0.000021920 9 1 0.000393402 -0.000128557 0.000114709 10 6 0.022015284 -0.003199734 -0.004497970 11 6 0.023731268 -0.003518222 -0.007743566 12 1 -0.000690202 0.000167034 -0.000059623 13 1 0.000264118 0.000172021 0.000090299 14 1 0.020755960 -0.015481343 0.005677230 15 16 -0.089229902 0.033087521 0.017953964 16 8 -0.066390449 -0.016864709 -0.029930742 17 8 -0.000322312 -0.006149364 0.014155274 18 1 0.009349086 0.009337514 -0.012002079 19 1 0.013929502 -0.009602599 0.008665188 ------------------------------------------------------------------- Cartesian Forces: Max 0.089229902 RMS 0.018668318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099862153 RMS 0.016895855 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00523 0.00892 0.01165 0.01464 0.01505 Eigenvalues --- 0.01739 0.02050 0.02067 0.02083 0.02118 Eigenvalues --- 0.02127 0.02148 0.02170 0.04556 0.05572 Eigenvalues --- 0.06863 0.12891 0.14735 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22476 0.23596 0.24489 0.24995 0.24997 Eigenvalues --- 0.25000 0.31643 0.32394 0.32490 0.32646 Eigenvalues --- 0.32794 0.33331 0.34832 0.34947 0.34952 Eigenvalues --- 0.35015 0.37465 0.41160 0.41201 0.44502 Eigenvalues --- 0.45289 0.45819 0.46522 0.899551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.84523294D-02 EMin= 5.22500931D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.07256290 RMS(Int)= 0.00387281 Iteration 2 RMS(Cart)= 0.00438544 RMS(Int)= 0.00207876 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00207874 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00207874 Iteration 1 RMS(Cart)= 0.00010956 RMS(Int)= 0.00001400 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00210 0.00000 -0.00419 -0.00406 2.62907 R2 2.64543 -0.00015 0.00000 -0.00154 -0.00137 2.64406 R3 2.05753 0.00034 0.00000 0.00074 0.00074 2.05827 R4 2.66225 0.00365 0.00000 0.00707 0.00703 2.66928 R5 2.05760 0.00017 0.00000 0.00036 0.00036 2.05797 R6 2.65479 0.01136 0.00000 0.02178 0.02133 2.67612 R7 2.81655 -0.01803 0.00000 -0.04251 -0.04223 2.77432 R8 2.65747 0.00086 0.00000 0.00219 0.00206 2.65953 R9 2.84456 -0.02140 0.00000 -0.04851 -0.04912 2.79544 R10 2.63355 -0.00298 0.00000 -0.00560 -0.00556 2.62799 R11 2.05948 0.00022 0.00000 0.00049 0.00049 2.05997 R12 2.05651 -0.00018 0.00000 -0.00039 -0.00039 2.05612 R13 2.09416 -0.01195 0.00000 -0.02770 -0.02770 2.06646 R14 4.57735 -0.07126 0.00000 0.00000 0.00000 4.57735 R15 2.09677 -0.01281 0.00000 -0.02981 -0.02981 2.06696 R16 2.09957 -0.01145 0.00000 -0.02676 -0.02676 2.07281 R17 3.85025 -0.09986 0.00000 0.00000 0.00000 3.85025 R18 2.10129 -0.00850 0.00000 -0.01992 -0.01992 2.08137 R19 3.18851 -0.06080 0.00000 -0.12496 -0.12489 3.06362 R20 2.76654 -0.01442 0.00000 -0.01306 -0.01306 2.75348 A1 2.09271 0.00089 0.00000 0.00011 0.00017 2.09287 A2 2.09550 -0.00037 0.00000 0.00027 0.00024 2.09575 A3 2.09497 -0.00052 0.00000 -0.00038 -0.00041 2.09457 A4 2.10869 0.00316 0.00000 0.01125 0.01109 2.11979 A5 2.08657 -0.00118 0.00000 -0.00389 -0.00381 2.08276 A6 2.08792 -0.00199 0.00000 -0.00736 -0.00728 2.08063 A7 2.08042 -0.00608 0.00000 -0.01597 -0.01594 2.06448 A8 2.05718 -0.01234 0.00000 -0.04083 -0.04010 2.01709 A9 2.14540 0.01841 0.00000 0.05665 0.05586 2.20126 A10 2.08629 0.00025 0.00000 0.00029 0.00073 2.08701 A11 2.15997 0.01948 0.00000 0.06497 0.06326 2.22323 A12 2.03656 -0.01972 0.00000 -0.06517 -0.06390 1.97267 A13 2.10882 0.00148 0.00000 0.00603 0.00570 2.11451 A14 2.08869 -0.00005 0.00000 -0.00005 0.00012 2.08881 A15 2.08568 -0.00143 0.00000 -0.00598 -0.00581 2.07987 A16 2.08945 0.00030 0.00000 -0.00171 -0.00173 2.08771 A17 2.09659 0.00013 0.00000 0.00203 0.00205 2.09864 A18 2.09715 -0.00042 0.00000 -0.00032 -0.00031 2.09683 A19 1.93648 0.01118 0.00000 0.06964 0.06452 2.00100 A20 1.91338 0.01349 0.00000 0.08012 0.07495 1.98833 A21 1.85347 0.00189 0.00000 0.05295 0.04479 1.89826 A22 1.95198 0.01665 0.00000 0.06997 0.06401 2.01599 A23 2.14753 -0.01112 0.00000 -0.04138 -0.04265 2.10488 A24 1.92850 0.01233 0.00000 0.07196 0.06718 1.99569 A25 1.81601 -0.01542 0.00000 -0.10777 -0.10651 1.70949 A26 1.90893 0.00332 0.00000 0.06108 0.05179 1.96072 A27 1.68648 -0.00840 0.00000 -0.06100 -0.05853 1.62795 A28 1.91637 0.01441 0.00000 0.04244 0.04244 1.95881 A29 2.04640 -0.02761 0.00000 -0.07362 -0.07502 1.97138 D1 -0.00021 -0.00003 0.00000 -0.00111 -0.00103 -0.00124 D2 -3.13872 0.00002 0.00000 -0.00213 -0.00201 -3.14073 D3 3.13927 -0.00001 0.00000 0.00026 0.00027 3.13953 D4 0.00076 0.00003 0.00000 -0.00076 -0.00071 0.00004 D5 0.00192 -0.00013 0.00000 -0.00086 -0.00088 0.00103 D6 3.14083 0.00007 0.00000 0.00148 0.00142 -3.14093 D7 -3.13756 -0.00014 0.00000 -0.00223 -0.00218 -3.13974 D8 0.00136 0.00006 0.00000 0.00011 0.00012 0.00148 D9 -0.00004 0.00016 0.00000 0.00173 0.00167 0.00163 D10 3.12166 0.00005 0.00000 -0.00573 -0.00542 3.11625 D11 3.13847 0.00012 0.00000 0.00276 0.00266 3.14113 D12 -0.02301 0.00000 0.00000 -0.00470 -0.00443 -0.02745 D13 -0.00140 -0.00015 0.00000 -0.00039 -0.00043 -0.00183 D14 -3.11301 0.00000 0.00000 -0.00309 -0.00327 -3.11628 D15 -3.12205 0.00036 0.00000 0.00869 0.00876 -3.11329 D16 0.04952 0.00051 0.00000 0.00599 0.00592 0.05544 D17 0.61454 0.00745 0.00000 0.05728 0.06019 0.67472 D18 -1.42713 -0.00977 0.00000 -0.09801 -0.10088 -1.52801 D19 -2.54774 0.00701 0.00000 0.04858 0.05145 -2.49628 D20 1.69378 -0.01021 0.00000 -0.10671 -0.10961 1.58417 D21 0.00315 0.00000 0.00000 -0.00156 -0.00145 0.00170 D22 -3.13621 -0.00014 0.00000 -0.00185 -0.00178 -3.13799 D23 3.11684 0.00050 0.00000 0.00308 0.00301 3.11986 D24 -0.02252 0.00037 0.00000 0.00279 0.00268 -0.01983 D25 -2.25539 0.01358 0.00000 0.10861 0.11220 -2.14320 D26 -0.07478 -0.00247 0.00000 -0.01922 -0.01945 -0.09423 D27 1.89682 -0.01093 0.00000 -0.06900 -0.07288 1.82393 D28 0.91540 0.01343 0.00000 0.10502 0.10865 1.02404 D29 3.09601 -0.00262 0.00000 -0.02281 -0.02300 3.07301 D30 -1.21558 -0.01108 0.00000 -0.07259 -0.07643 -1.29201 D31 -0.00341 0.00014 0.00000 0.00220 0.00213 -0.00128 D32 3.14086 -0.00006 0.00000 -0.00014 -0.00018 3.14068 D33 3.13596 0.00028 0.00000 0.00250 0.00246 3.13842 D34 -0.00296 0.00008 0.00000 0.00016 0.00016 -0.00280 D35 0.66419 -0.00006 0.00000 0.00508 0.00304 0.66723 D36 2.90409 -0.00092 0.00000 -0.03829 -0.03783 2.86627 D37 -1.42569 -0.00356 0.00000 -0.01748 -0.01717 -1.44286 D38 1.11212 -0.00461 0.00000 -0.07373 -0.07373 1.03839 Item Value Threshold Converged? Maximum Force 0.060803 0.000450 NO RMS Force 0.010729 0.000300 NO Maximum Displacement 0.431276 0.001800 NO RMS Displacement 0.073653 0.001200 NO Predicted change in Energy=-2.213086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607053 1.267327 -0.003291 2 6 0 -0.376594 0.673188 0.258478 3 6 0 0.803027 1.441431 0.374768 4 6 0 0.707258 2.845805 0.219763 5 6 0 -0.544664 3.431694 -0.044998 6 6 0 -1.693259 2.655509 -0.155638 7 1 0 2.100492 -0.281898 0.182578 8 1 0 -2.502304 0.653104 -0.090385 9 1 0 -0.320210 -0.408169 0.374547 10 6 0 2.023078 0.686164 0.685226 11 6 0 1.808442 3.832221 0.271311 12 1 0 -0.619761 4.512219 -0.167964 13 1 0 -2.652906 3.125863 -0.359856 14 1 0 1.696824 4.626079 1.019970 15 16 0 4.097589 1.808243 0.133378 16 8 0 3.699801 3.250818 0.757100 17 8 0 4.020094 1.796409 -1.321591 18 1 0 2.194826 0.541470 1.755713 19 1 0 2.113577 4.223842 -0.711865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391241 0.000000 3 C 2.445756 1.412524 0.000000 4 C 2.810227 2.428270 1.416144 0.000000 5 C 2.411408 2.780233 2.440004 1.407364 0.000000 6 C 1.399175 2.415511 2.826086 2.437134 1.390674 7 H 4.022504 2.655919 2.165691 3.424180 4.565020 8 H 1.089188 2.154240 3.429728 3.899412 3.399261 9 H 2.146162 1.089029 2.163950 3.415844 3.869230 10 C 3.740275 2.437357 1.468107 2.571398 3.829420 11 C 4.280151 3.841098 2.595658 1.479284 2.407817 12 H 3.395759 3.870289 3.427626 2.165236 1.090090 13 H 2.162198 3.402873 3.914135 3.421270 2.153451 14 H 4.821190 4.528165 3.370036 2.188366 2.754085 15 S 5.731859 4.617609 3.323697 3.546596 4.921171 16 O 5.716215 4.848689 3.436765 3.067259 4.323373 17 O 5.803673 4.805113 3.654198 3.801564 5.014067 18 H 4.251499 2.978466 2.157323 3.143559 4.370441 19 H 4.804804 4.444059 3.261921 2.178222 2.852799 6 7 8 9 10 6 C 0.000000 7 H 4.809917 0.000000 8 H 2.160657 4.704728 0.000000 9 H 3.398894 2.431583 2.470626 0.000000 10 C 4.289118 1.093522 4.591486 2.604819 0.000000 11 C 3.718716 4.125426 5.368440 4.745811 3.180420 12 H 2.144743 5.523243 4.294503 4.959260 4.727709 13 H 1.088053 5.873828 2.491954 4.297696 5.376723 14 H 4.093637 4.995238 5.886433 5.461560 3.967546 15 S 5.859634 2.891281 6.703954 4.948494 2.422229 16 O 5.502052 3.920197 6.777348 5.449313 3.064965 17 O 5.894057 3.204178 6.735331 5.155122 3.041057 18 H 4.820750 1.778085 5.048125 3.022389 1.093790 19 H 4.154644 4.593680 5.868796 5.344075 3.804631 11 12 13 14 15 11 C 0.000000 12 H 2.559596 0.000000 13 H 4.560805 2.468295 0.000000 14 H 1.096886 2.605901 4.803615 0.000000 15 S 3.058710 5.445704 6.895548 3.806563 0.000000 16 O 2.037463 4.594071 6.451363 2.443841 1.621199 17 O 3.401951 5.498613 6.871776 4.345978 1.457079 18 H 3.630673 5.233477 5.886868 4.180114 2.803068 19 H 1.101413 2.801809 4.903961 1.826125 3.238188 16 17 18 19 16 O 0.000000 17 O 2.557117 0.000000 18 H 3.256185 3.791606 0.000000 19 H 2.370810 3.146268 4.433442 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 3.164640 -0.809796 0.156903 2 6 0 1.947076 -1.426102 -0.113757 3 6 0 0.757078 -0.677934 -0.252950 4 6 0 0.828785 0.729337 -0.111849 5 6 0 2.067900 1.337767 0.162158 6 6 0 3.227075 0.581107 0.295402 7 1 0 -0.515442 -2.419505 -0.058426 8 1 0 4.068272 -1.408790 0.261714 9 1 0 1.909174 -2.509380 -0.218904 10 6 0 -0.446933 -1.455687 -0.570434 11 6 0 -0.287041 1.697565 -0.187675 12 1 0 2.124437 2.420583 0.274444 13 1 0 4.176554 1.068748 0.506479 14 1 0 -0.178493 2.485161 -0.943366 15 16 0 -2.545627 -0.360902 -0.056508 16 8 0 -2.162746 1.081149 -0.690682 17 8 0 -2.486304 -0.356175 1.399355 18 1 0 -0.602875 -1.614358 -1.641360 19 1 0 -0.610667 2.094634 0.787370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1061776 0.6052750 0.5191220 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 331.2015517014 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.005018 -0.005314 -0.008108 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669263303766E-01 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321467 -0.002513860 0.000334166 2 6 -0.006028816 0.000770264 -0.002312944 3 6 0.015329099 0.002754501 0.000964681 4 6 0.018705405 -0.012233936 0.006827711 5 6 -0.002590929 0.002706379 -0.001160271 6 6 -0.000397851 0.002205438 -0.000420972 7 1 0.005244782 0.009352813 -0.001270848 8 1 -0.000360510 -0.000101788 0.000025011 9 1 0.000383351 -0.000481722 0.000187170 10 6 0.037680067 0.022528443 -0.003579095 11 6 0.045116090 -0.007505465 0.003054312 12 1 -0.000740195 0.000524122 -0.000148314 13 1 -0.000042716 0.000045145 0.000067136 14 1 0.012973374 -0.009258282 0.005078368 15 16 -0.066763103 0.004044009 0.015965178 16 8 -0.073093864 -0.009436340 -0.026805843 17 8 0.001816710 -0.002577856 0.005419058 18 1 0.003180255 0.005197842 -0.006640721 19 1 0.008267384 -0.006019708 0.004416217 ------------------------------------------------------------------- Cartesian Forces: Max 0.073093864 RMS 0.016974333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085633896 RMS 0.013004001 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-02 DEPred=-2.21D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1851D+00 Trust test= 1.05D+00 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00902 0.01062 0.01500 0.01503 Eigenvalues --- 0.01686 0.01987 0.02058 0.02071 0.02085 Eigenvalues --- 0.02126 0.02131 0.02148 0.04355 0.05134 Eigenvalues --- 0.06101 0.12361 0.14725 0.15943 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.22000 Eigenvalues --- 0.22456 0.23335 0.23903 0.24534 0.24995 Eigenvalues --- 0.28451 0.30777 0.32124 0.32421 0.32623 Eigenvalues --- 0.32827 0.33321 0.34654 0.34841 0.34951 Eigenvalues --- 0.34957 0.35015 0.41161 0.41775 0.45123 Eigenvalues --- 0.45821 0.46487 0.47115 0.897781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.81789422D-02 EMin= 5.43011106D-03 Quartic linear search produced a step of 0.73964. Iteration 1 RMS(Cart)= 0.18187555 RMS(Int)= 0.03633148 Iteration 2 RMS(Cart)= 0.06099767 RMS(Int)= 0.01079266 Iteration 3 RMS(Cart)= 0.00470650 RMS(Int)= 0.01040545 Iteration 4 RMS(Cart)= 0.00013577 RMS(Int)= 0.01040537 Iteration 5 RMS(Cart)= 0.00000643 RMS(Int)= 0.01040537 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01040537 Iteration 1 RMS(Cart)= 0.00163039 RMS(Int)= 0.00022045 Iteration 2 RMS(Cart)= 0.00006072 RMS(Int)= 0.00022435 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00022464 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 -0.00090 -0.00301 -0.00129 -0.00263 2.62644 R2 2.64406 0.00180 -0.00101 0.00827 0.00963 2.65369 R3 2.05827 0.00035 0.00055 0.00141 0.00196 2.06022 R4 2.66928 0.00470 0.00520 0.01435 0.01891 2.68820 R5 2.05797 0.00052 0.00027 0.00213 0.00240 2.06037 R6 2.67612 -0.00741 0.01578 -0.03095 -0.02220 2.65392 R7 2.77432 -0.01221 -0.03124 -0.04649 -0.07541 2.69891 R8 2.65953 0.00484 0.00153 0.01456 0.01444 2.67397 R9 2.79544 -0.00958 -0.03633 -0.04728 -0.09211 2.70333 R10 2.62799 -0.00021 -0.00411 0.00060 -0.00281 2.62518 R11 2.05997 0.00059 0.00036 0.00242 0.00278 2.06275 R12 2.05612 0.00004 -0.00029 0.00022 -0.00007 2.05605 R13 2.06646 -0.00732 -0.02049 -0.03012 -0.05061 2.01585 R14 4.57735 -0.06824 0.00000 0.00000 0.00000 4.57735 R15 2.06696 -0.00669 -0.02205 -0.02725 -0.04930 2.01767 R16 2.07281 -0.00455 -0.01979 -0.01811 -0.03790 2.03491 R17 3.85025 -0.08563 0.00000 0.00000 0.00000 3.85025 R18 2.08137 -0.00379 -0.01474 -0.01531 -0.03005 2.05132 R19 3.06362 -0.03327 -0.09237 -0.11991 -0.21358 2.85004 R20 2.75348 -0.00549 -0.00966 -0.00885 -0.01851 2.73497 A1 2.09287 -0.00034 0.00012 0.00081 0.00169 2.09456 A2 2.09575 0.00028 0.00018 0.00049 0.00022 2.09596 A3 2.09457 0.00006 -0.00030 -0.00129 -0.00203 2.09253 A4 2.11979 0.00074 0.00821 0.00004 0.00580 2.12559 A5 2.08276 0.00002 -0.00282 0.00298 0.00127 2.08404 A6 2.08063 -0.00076 -0.00539 -0.00297 -0.00730 2.07334 A7 2.06448 -0.00071 -0.01179 -0.00417 -0.01635 2.04813 A8 2.01709 0.00441 -0.02966 0.04184 0.02209 2.03917 A9 2.20126 -0.00375 0.04132 -0.03878 -0.00796 2.19331 A10 2.08701 0.00142 0.00054 0.01364 0.01985 2.10687 A11 2.22323 0.00131 0.04679 -0.02609 -0.00237 2.22086 A12 1.97267 -0.00272 -0.04726 0.01240 -0.01750 1.95517 A13 2.11451 -0.00039 0.00421 -0.00808 -0.00821 2.10630 A14 2.08881 0.00092 0.00009 0.00968 0.01182 2.10063 A15 2.07987 -0.00053 -0.00430 -0.00163 -0.00388 2.07599 A16 2.08771 -0.00072 -0.00128 -0.00217 -0.00365 2.08407 A17 2.09864 0.00038 0.00151 0.00108 0.00269 2.10133 A18 2.09683 0.00034 -0.00023 0.00108 0.00094 2.09778 A19 2.00100 0.00633 0.04772 0.06705 0.09264 2.09364 A20 1.98833 0.00393 0.05544 0.04584 0.07900 2.06733 A21 1.89826 0.00164 0.03313 0.05199 0.05838 1.95663 A22 2.01599 0.00572 0.04734 0.06090 0.07841 2.09440 A23 2.10488 -0.00674 -0.03155 -0.10662 -0.16033 1.94455 A24 1.99569 0.00886 0.04969 0.08619 0.10175 2.09744 A25 1.70949 -0.00623 -0.07878 -0.07100 -0.13870 1.57079 A26 1.96072 0.00129 0.03831 0.06210 0.06111 2.02183 A27 1.62795 -0.00767 -0.04329 -0.08065 -0.09690 1.53105 A28 1.95881 0.00812 0.03139 0.04162 0.07301 2.03182 A29 1.97138 0.00108 -0.05549 -0.00819 -0.07413 1.89725 D1 -0.00124 -0.00030 -0.00076 -0.00732 -0.00740 -0.00864 D2 -3.14073 -0.00118 -0.00149 -0.03244 -0.03258 3.10987 D3 3.13953 0.00037 0.00020 0.01078 0.01080 -3.13286 D4 0.00004 -0.00052 -0.00053 -0.01434 -0.01439 -0.01434 D5 0.00103 0.00062 -0.00065 0.01819 0.01686 0.01790 D6 -3.14093 0.00042 0.00105 0.01107 0.01133 -3.12961 D7 -3.13974 -0.00004 -0.00162 0.00010 -0.00130 -3.14104 D8 0.00148 -0.00024 0.00009 -0.00702 -0.00684 -0.00536 D9 0.00163 -0.00086 0.00124 -0.02634 -0.02441 -0.02277 D10 3.11625 -0.00246 -0.00401 -0.06878 -0.07005 3.04619 D11 3.14113 0.00002 0.00197 -0.00124 0.00064 -3.14142 D12 -0.02745 -0.00158 -0.00328 -0.04368 -0.04501 -0.07245 D13 -0.00183 0.00170 -0.00032 0.04893 0.04700 0.04517 D14 -3.11628 0.00160 -0.00242 0.05098 0.04794 -3.06834 D15 -3.11329 0.00334 0.00648 0.09487 0.09665 -3.01664 D16 0.05544 0.00324 0.00438 0.09692 0.09759 0.15304 D17 0.67472 0.00731 0.04452 0.15935 0.20939 0.88411 D18 -1.52801 -0.00413 -0.07462 -0.01443 -0.09653 -1.62454 D19 -2.49628 0.00563 0.03806 0.11385 0.15939 -2.33690 D20 1.58417 -0.00581 -0.08107 -0.05994 -0.14654 1.43764 D21 0.00170 -0.00142 -0.00107 -0.03931 -0.03891 -0.03721 D22 -3.13799 -0.00058 -0.00132 -0.01497 -0.01544 3.12975 D23 3.11986 -0.00128 0.00223 -0.04166 -0.03959 3.08027 D24 -0.01983 -0.00045 0.00198 -0.01733 -0.01613 -0.03596 D25 -2.14320 0.01289 0.08299 0.27931 0.37220 -1.77100 D26 -0.09423 0.00348 -0.01439 0.14300 0.12243 0.02820 D27 1.82393 -0.00457 -0.05391 0.02800 -0.04532 1.77862 D28 1.02404 0.01275 0.08036 0.28118 0.37259 1.39664 D29 3.07301 0.00334 -0.01701 0.14487 0.12283 -3.08735 D30 -1.29201 -0.00471 -0.05653 0.02987 -0.04492 -1.33693 D31 -0.00128 0.00024 0.00157 0.00524 0.00593 0.00465 D32 3.14068 0.00044 -0.00013 0.01236 0.01146 -3.13105 D33 3.13842 -0.00059 0.00182 -0.01896 -0.01719 3.12123 D34 -0.00280 -0.00039 0.00012 -0.01185 -0.01166 -0.01446 D35 0.66723 0.00704 0.00225 0.26047 0.24815 0.91538 D36 2.86627 0.00528 -0.02798 0.21686 0.18688 3.05315 D37 -1.44286 0.00448 -0.01270 0.25717 0.23504 -1.20782 D38 1.03839 0.00181 -0.05454 0.11297 0.05843 1.09682 Item Value Threshold Converged? Maximum Force 0.033319 0.000450 NO RMS Force 0.005653 0.000300 NO Maximum Displacement 0.797706 0.001800 NO RMS Displacement 0.227423 0.001200 NO Predicted change in Energy=-2.599730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572879 1.257879 -0.085486 2 6 0 -0.363696 0.670753 0.267851 3 6 0 0.813916 1.443073 0.468717 4 6 0 0.717986 2.829807 0.268492 5 6 0 -0.520368 3.427992 -0.064516 6 6 0 -1.657719 2.650656 -0.243456 7 1 0 2.293103 -0.141565 0.455973 8 1 0 -2.460417 0.640205 -0.224558 9 1 0 -0.315865 -0.408235 0.417012 10 6 0 1.967052 0.748339 0.945566 11 6 0 1.777817 3.788724 0.329171 12 1 0 -0.590535 4.507803 -0.208010 13 1 0 -2.603686 3.117979 -0.509034 14 1 0 1.898527 4.403101 1.205260 15 16 0 3.776075 1.783276 -0.288749 16 8 0 3.568879 2.894904 0.709224 17 8 0 3.863838 2.174559 -1.679372 18 1 0 2.141315 0.714611 1.998412 19 1 0 2.214913 4.177455 -0.585253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389851 0.000000 3 C 2.457281 1.422532 0.000000 4 C 2.800772 2.414861 1.404395 0.000000 5 C 2.411972 2.781615 2.450419 1.415005 0.000000 6 C 1.404272 2.419906 2.841554 2.436834 1.389186 7 H 4.146979 2.784570 2.167771 3.368263 4.574741 8 H 1.090223 2.153981 3.441873 3.890977 3.400171 9 H 2.146747 1.090299 2.169429 3.402326 3.871734 10 C 3.722071 2.428519 1.428203 2.520140 3.793160 11 C 4.219512 3.783065 2.539813 1.430540 2.359400 12 H 3.397355 3.873094 3.438461 2.180585 1.091561 13 H 2.168393 3.407347 3.929543 3.423608 2.152654 14 H 4.858921 4.463946 3.237382 2.178639 2.900728 15 S 5.378538 4.322641 3.076342 3.279887 4.605952 16 O 5.454273 4.539472 3.123376 2.885494 4.195807 17 O 5.739221 4.891335 3.801497 3.757646 4.837366 18 H 4.293368 3.044970 2.152350 3.080997 4.324657 19 H 4.808436 4.435535 3.248151 2.187653 2.883508 6 7 8 9 10 6 C 0.000000 7 H 4.888219 0.000000 8 H 2.164855 4.865206 0.000000 9 H 3.404938 2.622850 2.471829 0.000000 10 C 4.262810 1.066742 4.580760 2.613186 0.000000 11 C 3.664152 3.965950 5.308711 4.691021 3.108004 12 H 2.142226 5.511158 4.295934 4.963217 4.691009 13 H 1.088014 5.961073 2.498162 4.304168 5.350019 14 H 4.220987 4.622890 5.933310 5.354794 3.664618 15 S 5.502774 2.541423 6.340707 4.695188 2.422229 16 O 5.318325 3.303314 6.504462 5.107578 2.688764 17 O 5.725043 3.520133 6.668352 5.341869 3.538672 18 H 4.817354 1.770648 5.111073 3.130390 1.067703 19 H 4.176747 4.443444 5.873751 5.332722 3.763466 11 12 13 14 15 11 C 0.000000 12 H 2.532732 0.000000 13 H 4.511104 2.464752 0.000000 14 H 1.076830 2.864215 4.986007 0.000000 15 S 2.897703 5.147510 6.521603 3.552567 0.000000 16 O 2.037463 4.554502 6.295592 2.304514 1.508177 17 O 3.315306 5.239311 6.639924 4.141249 1.447285 18 H 3.516911 5.169101 5.880348 3.780608 3.007589 19 H 1.085512 2.849909 4.934287 1.832198 2.873541 16 17 18 19 16 O 0.000000 17 O 2.512227 0.000000 18 H 2.907512 4.315626 0.000000 19 H 2.270205 2.815607 4.321114 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 3.053117 -0.742818 0.391175 2 6 0 1.887335 -1.407249 0.029001 3 6 0 0.704598 -0.703454 -0.330727 4 6 0 0.747865 0.699352 -0.279856 5 6 0 1.943793 1.373587 0.062782 6 6 0 3.087986 0.661001 0.398761 7 1 0 -0.726981 -2.328540 -0.236345 8 1 0 3.946343 -1.309953 0.654026 9 1 0 1.879964 -2.497074 -0.002300 10 6 0 -0.393978 -1.486250 -0.799900 11 6 0 -0.332048 1.607935 -0.513757 12 1 0 1.973797 2.464402 0.089791 13 1 0 4.000502 1.187569 0.670454 14 1 0 -0.410960 2.118666 -1.458474 15 16 0 -2.310078 -0.387667 0.194518 16 8 0 -2.067756 0.615365 -0.905394 17 8 0 -2.501863 0.149294 1.524753 18 1 0 -0.496228 -1.640496 -1.851443 19 1 0 -0.840235 2.078196 0.322266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0510007 0.6439212 0.5734151 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 335.4373073357 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997274 0.073429 0.002852 -0.006679 Ang= 8.46 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) = 0.740291693016E-01 A.U. after 21 cycles NFock= 20 Conv=0.60D-08 -V/T= 1.0022 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 0.004319869 -0.004249696 0.001768208 2 6 -0.008984093 0.001397156 -0.005461281 3 6 -0.010325362 -0.008400986 0.008797723 4 6 -0.008543452 -0.001693749 -0.001608676 5 6 -0.008944312 -0.003171960 -0.008024968 6 6 0.002225348 0.003759541 -0.000148439 7 1 -0.006212470 -0.009960824 0.001475520 8 1 0.000152888 0.000400940 -0.000118207 9 1 0.000923363 0.000508908 -0.000025156 10 6 0.029483428 0.010267537 -0.039443513 11 6 0.064795220 -0.014197467 0.015103698 12 1 0.000614199 -0.000704028 0.000897000 13 1 -0.000124096 -0.000475675 0.000795695 14 1 0.004407953 0.000280569 0.006946289 15 16 -0.007432086 -0.021452409 0.024670799 16 8 -0.050670471 0.041231188 -0.006649495 17 8 -0.013313833 -0.006645760 0.003673168 18 1 0.009537564 0.009912661 0.001010338 19 1 -0.001909656 0.003194054 -0.003658704 ------------------------------------------------------------------- Cartesian Forces: Max 0.064795220 RMS 0.015625758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053005437 RMS 0.012072996 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.10D-03 DEPred=-2.60D-02 R=-2.73D-01 Trust test=-2.73D-01 RLast= 8.82D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60917. Iteration 1 RMS(Cart)= 0.12394642 RMS(Int)= 0.01237990 Iteration 2 RMS(Cart)= 0.02101441 RMS(Int)= 0.00208043 Iteration 3 RMS(Cart)= 0.00032402 RMS(Int)= 0.00206641 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00206641 Iteration 1 RMS(Cart)= 0.00030836 RMS(Int)= 0.00004007 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62644 -0.00607 0.00160 0.00000 0.00125 2.62769 R2 2.65369 0.00050 -0.00587 0.00000 -0.00637 2.64732 R3 2.06022 -0.00034 -0.00119 0.00000 -0.00119 2.05903 R4 2.68820 0.00391 -0.01152 0.00000 -0.01138 2.67682 R5 2.06037 -0.00047 -0.00146 0.00000 -0.00146 2.05890 R6 2.65392 0.00984 0.01353 0.00000 0.01485 2.66877 R7 2.69891 0.00227 0.04594 0.00000 0.04527 2.74418 R8 2.67397 0.00696 -0.00880 0.00000 -0.00845 2.66552 R9 2.70333 0.02539 0.05611 0.00000 0.05780 2.76113 R10 2.62518 -0.00293 0.00171 0.00000 0.00156 2.62674 R11 2.06275 -0.00085 -0.00169 0.00000 -0.00169 2.06106 R12 2.05605 -0.00029 0.00004 0.00000 0.00004 2.05609 R13 2.01585 0.00573 0.03083 0.00000 0.03083 2.04668 R14 4.57735 -0.03072 0.00000 0.00000 0.00000 4.57735 R15 2.01767 0.00224 0.03003 0.00000 0.03003 2.04770 R16 2.03491 0.00631 0.02309 0.00000 0.02309 2.05800 R17 3.85025 -0.05301 0.00000 0.00000 0.00000 3.85025 R18 2.05132 0.00346 0.01831 0.00000 0.01831 2.06962 R19 2.85004 0.00294 0.13011 0.00000 0.13004 2.98008 R20 2.73497 -0.00613 0.01127 0.00000 0.01127 2.74625 A1 2.09456 0.00035 -0.00103 0.00000 -0.00119 2.09337 A2 2.09596 0.00011 -0.00013 0.00000 -0.00003 2.09593 A3 2.09253 -0.00042 0.00124 0.00000 0.00134 2.09387 A4 2.12559 0.00219 -0.00353 0.00000 -0.00302 2.12257 A5 2.08404 -0.00001 -0.00078 0.00000 -0.00100 2.08303 A6 2.07334 -0.00211 0.00445 0.00000 0.00422 2.07755 A7 2.04813 0.00036 0.00996 0.00000 0.01005 2.05818 A8 2.03917 0.00332 -0.01345 0.00000 -0.01546 2.02371 A9 2.19331 -0.00308 0.00485 0.00000 0.00699 2.20029 A10 2.10687 -0.00714 -0.01209 0.00000 -0.01324 2.09362 A11 2.22086 0.00816 0.00145 0.00000 0.00615 2.22700 A12 1.95517 -0.00104 0.01066 0.00000 0.00711 1.96228 A13 2.10630 0.00351 0.00500 0.00000 0.00590 2.11220 A14 2.10063 -0.00251 -0.00720 0.00000 -0.00762 2.09300 A15 2.07599 -0.00091 0.00236 0.00000 0.00194 2.07793 A16 2.08407 0.00101 0.00222 0.00000 0.00224 2.08631 A17 2.10133 -0.00099 -0.00164 0.00000 -0.00164 2.09968 A18 2.09778 -0.00001 -0.00058 0.00000 -0.00058 2.09720 A19 2.09364 -0.00517 -0.05643 0.00000 -0.05284 2.04080 A20 2.06733 0.00568 -0.04812 0.00000 -0.04450 2.02283 A21 1.95663 0.00090 -0.03556 0.00000 -0.03051 1.92612 A22 2.09440 0.01201 -0.04776 0.00000 -0.04215 2.05225 A23 1.94455 0.01890 0.09767 0.00000 0.10320 2.04775 A24 2.09744 -0.01541 -0.06198 0.00000 -0.05602 2.04142 A25 1.57079 -0.02614 0.08449 0.00000 0.08254 1.65333 A26 2.02183 0.00136 -0.03723 0.00000 -0.02925 1.99259 A27 1.53105 0.01154 0.05903 0.00000 0.05466 1.58571 A28 2.03182 0.01028 -0.04447 0.00000 -0.04447 1.98734 A29 1.89725 0.01990 0.04516 0.00000 0.04838 1.94562 D1 -0.00864 0.00161 0.00451 0.00000 0.00442 -0.00423 D2 3.10987 0.00509 0.01985 0.00000 0.01968 3.12955 D3 -3.13286 -0.00100 -0.00658 0.00000 -0.00655 -3.13941 D4 -0.01434 0.00247 0.00876 0.00000 0.00872 -0.00563 D5 0.01790 -0.00243 -0.01027 0.00000 -0.01018 0.00772 D6 -3.12961 -0.00114 -0.00690 0.00000 -0.00677 -3.13638 D7 -3.14104 0.00019 0.00079 0.00000 0.00076 -3.14028 D8 -0.00536 0.00148 0.00416 0.00000 0.00417 -0.00119 D9 -0.02277 0.00303 0.01487 0.00000 0.01475 -0.00803 D10 3.04619 0.01119 0.04267 0.00000 0.04238 3.08858 D11 -3.14142 -0.00045 -0.00039 0.00000 -0.00041 3.14136 D12 -0.07245 0.00771 0.02742 0.00000 0.02723 -0.04523 D13 0.04517 -0.00712 -0.02863 0.00000 -0.02843 0.01674 D14 -3.06834 -0.00624 -0.02920 0.00000 -0.02915 -3.09749 D15 -3.01664 -0.01640 -0.05888 0.00000 -0.05816 -3.07480 D16 0.15304 -0.01552 -0.05945 0.00000 -0.05888 0.09415 D17 0.88411 -0.01344 -0.12755 0.00000 -0.12902 0.75509 D18 -1.62454 -0.01622 0.05880 0.00000 0.06050 -1.56404 D19 -2.33690 -0.00433 -0.09709 0.00000 -0.09879 -2.43569 D20 1.43764 -0.00710 0.08926 0.00000 0.09073 1.52837 D21 -0.03721 0.00641 0.02370 0.00000 0.02354 -0.01367 D22 3.12975 0.00198 0.00941 0.00000 0.00931 3.13906 D23 3.08027 0.00582 0.02412 0.00000 0.02420 3.10447 D24 -0.03596 0.00139 0.00982 0.00000 0.00997 -0.02599 D25 -1.77100 -0.01043 -0.22673 0.00000 -0.22963 -2.00062 D26 0.02820 -0.02434 -0.07458 0.00000 -0.07398 -0.04578 D27 1.77862 -0.00504 0.02761 0.00000 0.03200 1.81062 D28 1.39664 -0.00951 -0.22697 0.00000 -0.23002 1.16662 D29 -3.08735 -0.02343 -0.07482 0.00000 -0.07438 3.12146 D30 -1.33693 -0.00412 0.02737 0.00000 0.03160 -1.30533 D31 0.00465 -0.00138 -0.00361 0.00000 -0.00346 0.00119 D32 -3.13105 -0.00267 -0.00698 0.00000 -0.00686 -3.13790 D33 3.12123 0.00296 0.01047 0.00000 0.01051 3.13174 D34 -0.01446 0.00168 0.00710 0.00000 0.00712 -0.00735 D35 0.91538 -0.02827 -0.15116 0.00000 -0.14867 0.76671 D36 3.05315 -0.02247 -0.11384 0.00000 -0.11429 2.93886 D37 -1.20782 -0.02017 -0.14318 0.00000 -0.14098 -1.34880 D38 1.09682 -0.03315 -0.03560 0.00000 -0.03560 1.06123 Item Value Threshold Converged? Maximum Force 0.033150 0.000450 NO RMS Force 0.010246 0.000300 NO Maximum Displacement 0.467906 0.001800 NO RMS Displacement 0.138325 0.001200 NO Predicted change in Energy=-4.564880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597537 1.263901 -0.035969 2 6 0 -0.376137 0.670987 0.264308 3 6 0 0.804882 1.438540 0.414520 4 6 0 0.711579 2.836849 0.239917 5 6 0 -0.534770 3.428335 -0.053949 6 6 0 -1.680545 2.653591 -0.192153 7 1 0 2.173030 -0.240567 0.291603 8 1 0 -2.491013 0.649700 -0.143995 9 1 0 -0.324781 -0.409470 0.394849 10 6 0 1.997241 0.702143 0.794996 11 6 0 1.794463 3.816272 0.294545 12 1 0 -0.606595 4.508550 -0.186335 13 1 0 -2.634160 3.124179 -0.422351 14 1 0 1.772347 4.548088 1.100758 15 16 0 3.988047 1.799756 -0.041144 16 8 0 3.657851 3.126301 0.745079 17 8 0 3.969818 1.952688 -1.486211 18 1 0 2.170197 0.598952 1.859710 19 1 0 2.154339 4.212523 -0.660931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390515 0.000000 3 C 2.450521 1.416512 0.000000 4 C 2.807543 2.423775 1.412253 0.000000 5 C 2.411342 2.780184 2.444056 1.410531 0.000000 6 C 1.400900 2.416724 2.832269 2.437730 1.390011 7 H 4.072825 2.707384 2.169410 3.407199 4.573011 8 H 1.089592 2.154034 3.434695 3.897128 3.399383 9 H 2.146086 1.089525 2.166025 3.411251 3.869659 10 C 3.732091 2.432185 1.452159 2.553040 3.816269 11 C 4.257875 3.821680 2.578231 1.461127 2.386895 12 H 3.395927 3.870799 3.431946 2.171142 1.090665 13 H 2.164374 3.404163 3.920298 3.422737 2.153061 14 H 4.840884 4.510826 3.328093 2.189661 2.812469 15 S 5.611231 4.518133 3.235838 3.448159 4.807110 16 O 5.630069 4.746870 3.331252 3.003247 4.278755 17 O 5.794227 4.857406 3.727458 3.791752 4.951789 18 H 4.269845 3.005713 2.158140 3.124016 4.357103 19 H 4.812642 4.449928 3.266896 2.187593 2.866127 6 7 8 9 10 6 C 0.000000 7 H 4.843574 0.000000 8 H 2.162118 4.768188 0.000000 9 H 3.400737 2.505643 2.470781 0.000000 10 C 4.278869 1.083056 4.585725 2.605299 0.000000 11 C 3.696537 4.074465 5.346476 4.728441 3.160596 12 H 2.143427 5.523482 4.294595 4.960254 4.715051 13 H 1.088038 5.911034 2.494197 4.299736 5.366383 14 H 4.145263 4.873038 5.909575 5.428963 3.864630 15 S 5.734525 2.750986 6.581141 4.865311 2.422229 16 O 5.440619 3.707578 6.688238 5.337199 2.938819 17 O 5.838874 3.346556 6.726191 5.249929 3.264786 18 H 4.822851 1.778696 5.073883 3.063926 1.083594 19 H 4.166097 4.553865 5.877093 5.350096 3.803573 11 12 13 14 15 11 C 0.000000 12 H 2.544715 0.000000 13 H 4.539343 2.466416 0.000000 14 H 1.089047 2.705095 4.874904 0.000000 15 S 2.998472 5.335671 6.764100 3.710336 0.000000 16 O 2.037463 4.578608 6.399399 2.388119 1.576990 17 O 3.372863 5.400524 6.790929 4.272867 1.453252 18 H 3.597508 5.213620 5.887820 4.041035 2.891323 19 H 1.095198 2.817025 4.916415 1.833595 3.093229 16 17 18 19 16 O 0.000000 17 O 2.540344 0.000000 18 H 3.137356 4.033165 0.000000 19 H 2.327508 3.013951 4.405879 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 3.130076 -0.786354 0.247210 2 6 0 1.933334 -1.419358 -0.070041 3 6 0 0.741831 -0.686337 -0.292549 4 6 0 0.798250 0.719720 -0.173056 5 6 0 2.020177 1.351618 0.138711 6 6 0 3.177049 0.610103 0.348314 7 1 0 -0.592694 -2.390522 -0.147166 8 1 0 4.032416 -1.374622 0.411330 9 1 0 1.910305 -2.505139 -0.157293 10 6 0 -0.419917 -1.465254 -0.682924 11 6 0 -0.303223 1.670560 -0.305540 12 1 0 2.063597 2.437711 0.228519 13 1 0 4.111394 1.111809 0.591451 14 1 0 -0.268663 2.369244 -1.140208 15 16 0 -2.462599 -0.381261 0.037911 16 8 0 -2.133961 0.919501 -0.790891 17 8 0 -2.498809 -0.169206 1.475152 18 1 0 -0.552832 -1.615741 -1.747755 19 1 0 -0.705238 2.096896 0.619707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0843160 0.6167613 0.5373957 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 332.5000575767 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.024817 0.001467 -0.002851 Ang= 2.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998811 -0.048574 -0.001378 0.003791 Ang= -5.59 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) = 0.601259359614E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0018 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 0.002145722 -0.002936112 0.000768926 2 6 -0.006499531 0.001175713 -0.002917169 3 6 0.004335897 -0.000139436 0.003766808 4 6 0.008889850 -0.009128844 0.003558512 5 6 -0.004523248 0.000639576 -0.003352009 6 6 0.000505807 0.002588688 -0.000306043 7 1 -0.000926274 0.002166293 0.000335885 8 1 -0.000182732 0.000061396 -0.000095766 9 1 0.000601967 -0.000159622 0.000079750 10 6 0.041653925 0.020828683 -0.024644186 11 6 0.055467544 -0.010909031 0.008819482 12 1 -0.000221178 0.000101273 0.000198453 13 1 -0.000092410 -0.000122915 0.000294757 14 1 0.008541769 -0.005734246 0.004659893 15 16 -0.043123319 -0.006501896 0.029699810 16 8 -0.068976096 0.009953052 -0.023000992 17 8 -0.007105388 -0.005443172 0.004813296 18 1 0.005697957 0.006796472 -0.004080812 19 1 0.003809739 -0.003235873 0.001401404 ------------------------------------------------------------------- Cartesian Forces: Max 0.068976096 RMS 0.016163638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074785253 RMS 0.011397142 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00889 0.01207 0.01492 0.01576 Eigenvalues --- 0.01858 0.02055 0.02070 0.02084 0.02126 Eigenvalues --- 0.02129 0.02148 0.03308 0.04688 0.05662 Eigenvalues --- 0.10604 0.12185 0.15761 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16028 0.19277 0.22000 Eigenvalues --- 0.22437 0.23409 0.23751 0.24531 0.25194 Eigenvalues --- 0.28488 0.30763 0.32286 0.32422 0.32764 Eigenvalues --- 0.32827 0.33446 0.34577 0.34846 0.34951 Eigenvalues --- 0.34959 0.35015 0.41181 0.41910 0.45122 Eigenvalues --- 0.45820 0.46539 0.47017 0.896791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14305649D-02 EMin= 5.28876382D-03 Quartic linear search produced a step of 0.00150. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.06738282 RMS(Int)= 0.01188956 Iteration 2 RMS(Cart)= 0.02639192 RMS(Int)= 0.00219215 Iteration 3 RMS(Cart)= 0.00126350 RMS(Int)= 0.00181726 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00181726 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00181726 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 -0.00236 0.00000 -0.00544 -0.00544 2.62225 R2 2.64732 0.00148 0.00000 0.00673 0.00674 2.65406 R3 2.05903 0.00012 0.00000 0.00137 0.00137 2.06040 R4 2.67682 0.00381 0.00001 0.01754 0.01755 2.69437 R5 2.05890 0.00020 0.00000 0.00206 0.00206 2.06096 R6 2.66877 -0.00326 -0.00001 -0.02457 -0.02460 2.64417 R7 2.74418 -0.00550 -0.00005 -0.05228 -0.05231 2.69187 R8 2.66552 0.00512 0.00001 0.01996 0.01997 2.68549 R9 2.76113 0.00173 -0.00005 -0.02801 -0.02810 2.73303 R10 2.62674 -0.00098 0.00000 -0.00155 -0.00155 2.62519 R11 2.06106 0.00009 0.00000 0.00211 0.00211 2.06317 R12 2.05609 -0.00003 0.00000 0.00010 0.00010 2.05620 R13 2.04668 -0.00219 -0.00003 -0.02904 -0.02907 2.01761 R14 4.57735 -0.05943 0.00000 0.00000 0.00000 4.57735 R15 2.04770 -0.00375 -0.00003 -0.02978 -0.02981 2.01789 R16 2.05800 -0.00058 -0.00002 -0.01656 -0.01658 2.04142 R17 3.85025 -0.07479 0.00000 0.00000 0.00000 3.85025 R18 2.06962 -0.00114 -0.00002 -0.01509 -0.01511 2.05452 R19 2.98008 -0.01987 -0.00013 -0.13431 -0.13444 2.84564 R20 2.74625 -0.00527 -0.00001 -0.01149 -0.01150 2.73475 A1 2.09337 -0.00021 0.00000 -0.00288 -0.00288 2.09048 A2 2.09593 0.00028 0.00000 0.00272 0.00272 2.09865 A3 2.09387 -0.00006 0.00000 0.00015 0.00015 2.09402 A4 2.12257 0.00086 0.00000 0.00590 0.00589 2.12846 A5 2.08303 0.00020 0.00000 0.00155 0.00156 2.08459 A6 2.07755 -0.00105 0.00000 -0.00746 -0.00746 2.07010 A7 2.05818 0.00006 -0.00001 -0.00291 -0.00293 2.05525 A8 2.02371 0.00485 0.00001 0.02849 0.02852 2.05224 A9 2.20029 -0.00477 0.00000 -0.02508 -0.02516 2.17514 A10 2.09362 -0.00099 0.00001 0.00094 0.00098 2.09460 A11 2.22700 0.00157 0.00001 0.01812 0.01802 2.24502 A12 1.96228 -0.00059 -0.00002 -0.01896 -0.01891 1.94338 A13 2.11220 0.00052 0.00000 0.00225 0.00223 2.11442 A14 2.09300 -0.00008 0.00001 0.00391 0.00392 2.09693 A15 2.07793 -0.00042 0.00000 -0.00613 -0.00612 2.07181 A16 2.08631 -0.00020 0.00000 -0.00336 -0.00337 2.08294 A17 2.09968 -0.00006 0.00000 0.00116 0.00117 2.10085 A18 2.09720 0.00026 0.00000 0.00220 0.00220 2.09940 A19 2.04080 -0.00073 0.00006 0.04479 0.03953 2.08033 A20 2.02283 0.00516 0.00005 0.05032 0.04503 2.06786 A21 1.92612 0.00149 0.00004 0.04286 0.03643 1.96256 A22 2.05225 0.00739 0.00005 0.03697 0.02999 2.08224 A23 2.04775 0.00207 -0.00009 -0.02022 -0.01932 2.02844 A24 2.04142 -0.00251 0.00007 0.05194 0.04664 2.08806 A25 1.65333 -0.01343 -0.00008 -0.11856 -0.11800 1.53533 A26 1.99259 0.00107 0.00005 0.03829 0.02961 2.02219 A27 1.58571 0.00165 -0.00006 -0.05770 -0.05603 1.52969 A28 1.98734 0.00848 0.00004 0.05399 0.05404 2.04138 A29 1.94562 0.00916 -0.00004 0.03949 0.03939 1.98501 D1 -0.00423 0.00056 0.00000 0.00121 0.00125 -0.00298 D2 3.12955 0.00179 -0.00002 -0.00010 -0.00007 3.12949 D3 -3.13941 -0.00037 0.00001 0.00252 0.00252 -3.13688 D4 -0.00563 0.00087 -0.00001 0.00120 0.00121 -0.00442 D5 0.00772 -0.00085 0.00001 0.00249 0.00248 0.01020 D6 -3.13638 -0.00041 0.00001 0.00367 0.00364 -3.13273 D7 -3.14028 0.00008 0.00000 0.00120 0.00122 -3.13906 D8 -0.00119 0.00051 0.00000 0.00238 0.00238 0.00119 D9 -0.00803 0.00105 -0.00001 -0.00529 -0.00534 -0.01337 D10 3.08858 0.00398 -0.00004 0.00517 0.00529 3.09386 D11 3.14136 -0.00018 0.00000 -0.00402 -0.00408 3.13728 D12 -0.04523 0.00274 -0.00003 0.00644 0.00655 -0.03868 D13 0.01674 -0.00241 0.00003 0.00558 0.00557 0.02231 D14 -3.09749 -0.00206 0.00003 0.00089 0.00082 -3.09667 D15 -3.07480 -0.00596 0.00006 -0.00767 -0.00746 -3.08227 D16 0.09415 -0.00561 0.00006 -0.01236 -0.01222 0.08194 D17 0.75509 -0.00187 0.00012 0.02765 0.02938 0.78447 D18 -1.56404 -0.00931 -0.00005 -0.14908 -0.15074 -1.71478 D19 -2.43569 0.00150 0.00009 0.03991 0.04161 -2.39408 D20 1.52837 -0.00595 -0.00008 -0.13682 -0.13852 1.38985 D21 -0.01367 0.00219 -0.00002 -0.00207 -0.00206 -0.01573 D22 3.13906 0.00067 -0.00001 -0.00518 -0.00519 3.13387 D23 3.10447 0.00192 -0.00002 0.00245 0.00243 3.10690 D24 -0.02599 0.00040 -0.00001 -0.00066 -0.00070 -0.02669 D25 -2.00062 0.00226 0.00021 0.13961 0.14159 -1.85903 D26 -0.04578 -0.00880 0.00007 -0.00944 -0.00925 -0.05503 D27 1.81062 -0.00694 -0.00002 -0.06343 -0.06534 1.74528 D28 1.16662 0.00259 0.00021 0.13500 0.13696 1.30358 D29 3.12146 -0.00847 0.00007 -0.01404 -0.01388 3.10758 D30 -1.30533 -0.00660 -0.00002 -0.06804 -0.06996 -1.37529 D31 0.00119 -0.00053 0.00000 -0.00215 -0.00218 -0.00100 D32 -3.13790 -0.00096 0.00001 -0.00333 -0.00334 -3.14125 D33 3.13174 0.00098 -0.00001 0.00100 0.00096 3.13271 D34 -0.00735 0.00055 -0.00001 -0.00018 -0.00020 -0.00755 D35 0.76671 -0.00953 0.00015 0.02099 0.01976 0.78647 D36 2.93886 -0.00880 0.00011 -0.02434 -0.02483 2.91403 D37 -1.34880 -0.00829 0.00014 0.00213 0.00417 -1.34462 D38 1.06123 -0.02040 0.00003 -0.30180 -0.30176 0.75946 Item Value Threshold Converged? Maximum Force 0.020400 0.000450 NO RMS Force 0.005047 0.000300 NO Maximum Displacement 0.502978 0.001800 NO RMS Displacement 0.086304 0.001200 NO Predicted change in Energy=-1.282879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602480 1.260138 -0.052246 2 6 0 -0.382595 0.669326 0.245005 3 6 0 0.808722 1.436544 0.403274 4 6 0 0.718810 2.822414 0.232584 5 6 0 -0.535512 3.422573 -0.060685 6 6 0 -1.684300 2.654253 -0.201497 7 1 0 2.240389 -0.171156 0.267737 8 1 0 -2.497194 0.646925 -0.162935 9 1 0 -0.327542 -0.412594 0.370936 10 6 0 1.997735 0.741189 0.766411 11 6 0 1.774704 3.809219 0.287050 12 1 0 -0.609463 4.504480 -0.187160 13 1 0 -2.637454 3.128431 -0.426438 14 1 0 1.843092 4.463650 1.143808 15 16 0 4.014287 1.858958 0.023916 16 8 0 3.631367 3.115840 0.759578 17 8 0 3.703653 1.804884 -1.388485 18 1 0 2.290433 0.734871 1.793314 19 1 0 2.201605 4.191373 -0.636922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387636 0.000000 3 C 2.460185 1.425802 0.000000 4 C 2.812511 2.418478 1.399234 0.000000 5 C 2.411352 2.774383 2.442649 1.421098 0.000000 6 C 1.404468 2.415313 2.839669 2.447782 1.389193 7 H 4.113226 2.754446 2.157021 3.358258 4.552842 8 H 1.090319 2.153705 3.445747 3.902802 3.400422 9 H 2.145362 1.090614 2.170588 3.402833 3.864978 10 C 3.728411 2.437827 1.424478 2.500424 3.780376 11 C 4.244797 3.809808 2.564414 1.446258 2.368018 12 H 3.395591 3.866089 3.431048 2.183996 1.091782 13 H 2.168343 3.403295 3.927726 3.434015 2.153707 14 H 4.854379 4.489814 3.283547 2.188149 2.862237 15 S 5.649111 4.560338 3.255456 3.439762 4.811727 16 O 5.612116 4.728860 3.303682 2.974359 4.257910 17 O 5.498848 4.544800 3.424427 3.545775 4.727630 18 H 4.340134 3.089763 2.149424 3.043635 4.318219 19 H 4.837876 4.456535 3.257486 2.197446 2.900847 6 7 8 9 10 6 C 0.000000 7 H 4.858631 0.000000 8 H 2.166022 4.826948 0.000000 9 H 3.402062 2.581320 2.472850 0.000000 10 C 4.260756 1.067675 4.590964 2.625743 0.000000 11 C 3.679311 4.007570 5.334014 4.717010 3.113252 12 H 2.139817 5.494557 4.294746 4.956669 4.676445 13 H 1.088092 5.929797 2.499395 4.302366 5.348531 14 H 4.186437 4.733579 5.925626 5.393212 3.744737 15 S 5.758228 2.706940 6.625958 4.912419 2.422229 16 O 5.421535 3.602925 6.671269 5.317317 2.882321 17 O 5.582150 2.964616 6.425990 4.925780 2.947064 18 H 4.843738 1.775042 5.172622 3.192747 1.067821 19 H 4.201498 4.455509 5.904785 5.348726 3.730238 11 12 13 14 15 11 C 0.000000 12 H 2.528342 0.000000 13 H 4.521025 2.462420 0.000000 14 H 1.080273 2.790729 4.931914 0.000000 15 S 2.981357 5.331266 6.786754 3.571087 0.000000 16 O 2.037463 4.561718 6.380040 2.272037 1.505848 17 O 3.247402 5.228190 6.548813 4.116215 1.447167 18 H 3.462142 5.151856 5.911048 3.811268 2.714041 19 H 1.087203 2.863988 4.958895 1.836754 3.026991 16 17 18 19 16 O 0.000000 17 O 2.517539 0.000000 18 H 2.921597 3.642247 0.000000 19 H 2.269626 2.918274 4.226268 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 3.118541 -0.796558 0.179441 2 6 0 1.915143 -1.417303 -0.123947 3 6 0 0.709405 -0.678132 -0.304861 4 6 0 0.767431 0.711334 -0.150350 5 6 0 2.005099 1.342123 0.149320 6 6 0 3.168542 0.600714 0.312325 7 1 0 -0.688654 -2.314801 -0.165279 8 1 0 4.024978 -1.388795 0.307597 9 1 0 1.884896 -2.501612 -0.237080 10 6 0 -0.460127 -1.403516 -0.672491 11 6 0 -0.308841 1.674227 -0.228697 12 1 0 2.054233 2.426836 0.263208 13 1 0 4.108626 1.098187 0.541906 14 1 0 -0.381640 2.316574 -1.094192 15 16 0 -2.508624 -0.320906 0.033771 16 8 0 -2.144629 0.934982 -0.713109 17 8 0 -2.212908 -0.351077 1.450081 18 1 0 -0.740974 -1.428651 -1.702411 19 1 0 -0.754331 2.058195 0.685698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1535846 0.6332683 0.5492307 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 335.3119955363 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.020350 -0.009452 0.000248 Ang= -2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.553992847953E-01 A.U. after 19 cycles NFock= 18 Conv=0.60D-08 -V/T= 1.0016 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 0.004770964 -0.004607368 0.001469034 2 6 -0.006502307 0.000497704 -0.003321034 3 6 -0.006747221 -0.004137374 0.000668851 4 6 -0.006243331 0.006252668 -0.000985199 5 6 -0.006343538 -0.001928123 -0.004159602 6 6 0.003868846 0.005377645 0.000149701 7 1 -0.002927825 -0.005828856 -0.001681451 8 1 0.000282314 0.000469079 -0.000035235 9 1 0.001037777 0.000600605 0.000054489 10 6 0.056706992 0.016709446 -0.011481030 11 6 0.058792613 -0.012959685 0.014093672 12 1 0.000753699 -0.000885754 0.000337397 13 1 0.000304902 -0.000419870 0.000401532 14 1 0.003334810 0.000023884 0.005740751 15 16 -0.048441143 -0.036213458 0.008560899 16 8 -0.058481609 0.034798843 -0.006319127 17 8 0.005825216 0.000201946 -0.005057957 18 1 0.000661068 0.001780702 0.004601963 19 1 -0.000652229 0.000267967 -0.003037654 ------------------------------------------------------------------- Cartesian Forces: Max 0.058792613 RMS 0.016955186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065616397 RMS 0.009972436 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.73D-03 DEPred=-1.28D-02 R= 3.68D-01 Trust test= 3.68D-01 RLast= 4.94D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00526 0.00857 0.01443 0.01516 0.01779 Eigenvalues --- 0.02030 0.02061 0.02072 0.02084 0.02126 Eigenvalues --- 0.02132 0.02148 0.02526 0.04357 0.05863 Eigenvalues --- 0.10827 0.12539 0.15824 0.15953 0.15972 Eigenvalues --- 0.15999 0.16000 0.16002 0.19277 0.21597 Eigenvalues --- 0.22000 0.22641 0.23875 0.24588 0.25271 Eigenvalues --- 0.30012 0.30996 0.32177 0.32451 0.32598 Eigenvalues --- 0.32837 0.33707 0.34816 0.34938 0.34951 Eigenvalues --- 0.35002 0.35263 0.41126 0.42484 0.45173 Eigenvalues --- 0.45824 0.46603 0.49173 0.897551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.58239276D-03 EMin= 5.26336212D-03 Quartic linear search produced a step of -0.30501. Iteration 1 RMS(Cart)= 0.07378813 RMS(Int)= 0.00528065 Iteration 2 RMS(Cart)= 0.00558096 RMS(Int)= 0.00045595 Iteration 3 RMS(Cart)= 0.00003622 RMS(Int)= 0.00045477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045477 Iteration 1 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62225 -0.00474 0.00166 -0.01014 -0.00844 2.61381 R2 2.65406 0.00294 -0.00206 0.00554 0.00354 2.65759 R3 2.06040 -0.00049 -0.00042 -0.00054 -0.00096 2.05944 R4 2.69437 0.00111 -0.00535 0.00851 0.00315 2.69753 R5 2.06096 -0.00054 -0.00063 -0.00039 -0.00102 2.05995 R6 2.64417 0.01572 0.00750 0.01579 0.02316 2.66733 R7 2.69187 0.01734 0.01595 0.01804 0.03406 2.72594 R8 2.68549 0.00107 -0.00609 0.01068 0.00455 2.69004 R9 2.73303 0.00807 0.00857 0.01830 0.02669 2.75973 R10 2.62519 -0.00513 0.00047 -0.00831 -0.00783 2.61736 R11 2.06317 -0.00097 -0.00064 -0.00130 -0.00194 2.06123 R12 2.05620 -0.00053 -0.00003 -0.00098 -0.00101 2.05519 R13 2.01761 0.00510 0.00887 0.00333 0.01219 2.02980 R14 4.57735 -0.05042 0.00000 0.00000 0.00000 4.57735 R15 2.01789 0.00460 0.00909 0.00060 0.00969 2.02758 R16 2.04142 0.00478 0.00506 0.00715 0.01221 2.05363 R17 3.85025 -0.06562 0.00000 0.00000 0.00000 3.85025 R18 2.05452 0.00242 0.00461 0.00169 0.00630 2.06082 R19 2.84564 0.01631 0.04100 -0.01151 0.02950 2.87514 R20 2.73475 0.00368 0.00351 -0.00118 0.00233 2.73708 A1 2.09048 0.00203 0.00088 0.00151 0.00241 2.09289 A2 2.09865 -0.00077 -0.00083 0.00087 0.00003 2.09868 A3 2.09402 -0.00126 -0.00005 -0.00235 -0.00241 2.09161 A4 2.12846 0.00112 -0.00180 0.00549 0.00365 2.13211 A5 2.08459 0.00054 -0.00048 0.00388 0.00342 2.08801 A6 2.07010 -0.00166 0.00227 -0.00932 -0.00703 2.06306 A7 2.05525 -0.00372 0.00089 -0.00677 -0.00593 2.04932 A8 2.05224 -0.00434 -0.00870 0.00057 -0.00799 2.04424 A9 2.17514 0.00804 0.00767 0.00703 0.01441 2.18955 A10 2.09460 -0.00089 -0.00030 -0.00337 -0.00355 2.09105 A11 2.24502 0.00018 -0.00550 0.00912 0.00313 2.24815 A12 1.94338 0.00071 0.00577 -0.00568 0.00046 1.94383 A13 2.11442 0.00006 -0.00068 0.00294 0.00212 2.11654 A14 2.09693 -0.00077 -0.00120 -0.00312 -0.00430 2.09262 A15 2.07181 0.00071 0.00187 0.00030 0.00218 2.07398 A16 2.08294 0.00139 0.00103 0.00043 0.00144 2.08438 A17 2.10085 -0.00094 -0.00036 -0.00176 -0.00211 2.09873 A18 2.09940 -0.00045 -0.00067 0.00133 0.00066 2.10006 A19 2.08033 -0.00380 -0.01206 -0.01165 -0.02220 2.05812 A20 2.06786 -0.00105 -0.01373 0.01266 0.00043 2.06829 A21 1.96256 0.00244 -0.01111 0.01994 0.01068 1.97324 A22 2.08224 0.00013 -0.00915 0.01524 0.00741 2.08965 A23 2.02844 -0.00976 0.00589 -0.02856 -0.02370 2.00473 A24 2.08806 0.00126 -0.01423 0.01168 -0.00155 2.08651 A25 1.53533 0.00366 0.03599 -0.07110 -0.03522 1.50011 A26 2.02219 0.00073 -0.00903 0.02858 0.02142 2.04361 A27 1.52969 0.00199 0.01709 -0.01873 -0.00182 1.52787 A28 2.04138 0.00649 -0.01648 0.03773 0.02125 2.06263 A29 1.98501 -0.00722 -0.01201 0.01362 0.00129 1.98630 D1 -0.00298 -0.00005 -0.00038 0.00595 0.00553 0.00255 D2 3.12949 -0.00045 0.00002 0.01209 0.01208 3.14157 D3 -3.13688 0.00022 -0.00077 0.00093 0.00012 -3.13676 D4 -0.00442 -0.00018 -0.00037 0.00706 0.00668 0.00226 D5 0.01020 0.00034 -0.00076 -0.00188 -0.00264 0.00756 D6 -3.13273 0.00032 -0.00111 0.00340 0.00229 -3.13045 D7 -3.13906 0.00007 -0.00037 0.00315 0.00275 -3.13631 D8 0.00119 0.00005 -0.00073 0.00843 0.00768 0.00887 D9 -0.01337 -0.00040 0.00163 0.00121 0.00291 -0.01046 D10 3.09386 -0.00117 -0.00161 0.02648 0.02471 3.11857 D11 3.13728 -0.00001 0.00124 -0.00494 -0.00361 3.13367 D12 -0.03868 -0.00078 -0.00200 0.02033 0.01820 -0.02048 D13 0.02231 0.00064 -0.00170 -0.01222 -0.01391 0.00840 D14 -3.09667 0.00044 -0.00025 -0.01632 -0.01651 -3.11318 D15 -3.08227 0.00176 0.00228 -0.03928 -0.03720 -3.11947 D16 0.08194 0.00155 0.00373 -0.04338 -0.03980 0.04214 D17 0.78447 -0.00298 -0.00896 -0.19587 -0.20538 0.57910 D18 -1.71478 0.00013 0.04598 -0.23771 -0.19132 -1.90611 D19 -2.39408 -0.00409 -0.01269 -0.16900 -0.18211 -2.57618 D20 1.38985 -0.00097 0.04225 -0.21084 -0.16805 1.22180 D21 -0.01573 -0.00044 0.00063 0.01645 0.01707 0.00134 D22 3.13387 -0.00033 0.00158 -0.00177 -0.00016 3.13371 D23 3.10690 -0.00028 -0.00074 0.02007 0.01929 3.12619 D24 -0.02669 -0.00016 0.00021 0.00185 0.00206 -0.02463 D25 -1.85903 0.00618 -0.04319 0.17226 0.12880 -1.73024 D26 -0.05503 0.00431 0.00282 0.06883 0.07147 0.01644 D27 1.74528 0.00090 0.01993 0.03168 0.05181 1.79709 D28 1.30358 0.00601 -0.04177 0.16844 0.12642 1.43000 D29 3.10758 0.00413 0.00423 0.06501 0.06910 -3.10651 D30 -1.37529 0.00073 0.02134 0.02786 0.04944 -1.32586 D31 -0.00100 -0.00004 0.00067 -0.00917 -0.00851 -0.00951 D32 -3.14125 -0.00002 0.00102 -0.01444 -0.01344 3.12849 D33 3.13271 -0.00016 -0.00029 0.00879 0.00851 3.14122 D34 -0.00755 -0.00014 0.00006 0.00351 0.00358 -0.00397 D35 0.78647 0.00392 -0.00603 -0.01881 -0.02495 0.76152 D36 2.91403 0.00353 0.00757 -0.04859 -0.04060 2.87343 D37 -1.34462 0.00392 -0.00127 -0.01433 -0.01634 -1.36097 D38 0.75946 0.01549 0.09204 0.05487 0.14691 0.90637 Item Value Threshold Converged? Maximum Force 0.017170 0.000450 NO RMS Force 0.004598 0.000300 NO Maximum Displacement 0.250790 0.001800 NO RMS Displacement 0.072954 0.001200 NO Predicted change in Energy=-4.622804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603136 1.255996 -0.062441 2 6 0 -0.391698 0.668641 0.254721 3 6 0 0.801633 1.433039 0.425967 4 6 0 0.710017 2.830049 0.246331 5 6 0 -0.542871 3.420612 -0.082114 6 6 0 -1.684324 2.650039 -0.229291 7 1 0 2.120226 -0.283445 0.400449 8 1 0 -2.496075 0.642679 -0.181560 9 1 0 -0.333975 -0.412317 0.383028 10 6 0 1.998636 0.712290 0.784471 11 6 0 1.766983 3.834535 0.327277 12 1 0 -0.616867 4.500830 -0.214006 13 1 0 -2.636139 3.118671 -0.468492 14 1 0 1.887047 4.418453 1.235913 15 16 0 3.968262 1.841283 -0.060006 16 8 0 3.622480 3.095138 0.729371 17 8 0 3.804575 1.871970 -1.498799 18 1 0 2.389953 0.830817 1.776458 19 1 0 2.183532 4.252038 -0.590030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383170 0.000000 3 C 2.460245 1.427470 0.000000 4 C 2.814900 2.426011 1.411488 0.000000 5 C 2.410417 2.776626 2.452811 1.423506 0.000000 6 C 1.406338 2.414764 2.844369 2.447751 1.385048 7 H 4.055561 2.690254 2.164637 3.421445 4.587482 8 H 1.089810 2.149283 3.445089 3.904703 3.397323 9 H 2.143007 1.090076 2.167208 3.409038 3.866696 10 C 3.739738 2.448721 1.442504 2.536737 3.813821 11 C 4.261273 3.832499 2.590139 1.460385 2.382091 12 H 3.394798 3.867309 3.439920 2.182668 1.090753 13 H 2.168301 3.400470 3.931881 3.433808 2.149937 14 H 4.885513 4.496277 3.278236 2.210814 2.938943 15 S 5.602058 4.525858 3.229608 3.418722 4.779653 16 O 5.596113 4.714531 3.288130 2.964126 4.256124 17 O 5.629022 4.704417 3.593750 3.679631 4.827584 18 H 4.416683 3.174833 2.170082 3.026615 4.331603 19 H 4.857312 4.492899 3.299795 2.211968 2.895258 6 7 8 9 10 6 C 0.000000 7 H 4.845256 0.000000 8 H 2.165806 4.744120 0.000000 9 H 3.402411 2.457644 2.471124 0.000000 10 C 4.283314 1.074126 4.597879 2.620491 0.000000 11 C 3.691113 4.133751 5.349816 4.738448 3.164032 12 H 2.136615 5.546036 4.291597 4.957367 4.710716 13 H 1.087559 5.912061 2.496494 4.300340 5.370449 14 H 4.246033 4.781236 5.956296 5.384858 3.735223 15 S 5.712659 2.853371 6.575643 4.876909 2.422229 16 O 5.411036 3.712113 6.654402 5.298654 2.884071 17 O 5.687270 3.330163 6.553202 5.087910 3.133623 18 H 4.892068 1.791015 5.267115 3.302547 1.072947 19 H 4.202004 4.642808 5.923938 5.388960 3.801743 11 12 13 14 15 11 C 0.000000 12 H 2.533708 0.000000 13 H 4.531357 2.460201 0.000000 14 H 1.086735 2.894587 5.005361 0.000000 15 S 2.994774 5.302859 6.739191 3.557058 0.000000 16 O 2.037463 4.564865 6.372264 2.240418 1.521457 17 O 3.367194 5.301956 6.640677 4.200016 1.448399 18 H 3.392718 5.145086 5.961181 3.662818 2.623871 19 H 1.090539 2.836463 4.952628 1.857327 3.045969 16 17 18 19 16 O 0.000000 17 O 2.548340 0.000000 18 H 2.782564 3.716512 0.000000 19 H 2.269319 3.019663 4.165048 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 3.115048 -0.793645 0.222401 2 6 0 1.926611 -1.415854 -0.114695 3 6 0 0.720968 -0.683598 -0.333547 4 6 0 0.775260 0.718526 -0.180581 5 6 0 2.004739 1.345153 0.168831 6 6 0 3.159333 0.605010 0.362372 7 1 0 -0.557681 -2.430034 -0.307568 8 1 0 4.018402 -1.383072 0.378006 9 1 0 1.897470 -2.500242 -0.222020 10 6 0 -0.448826 -1.439627 -0.708806 11 6 0 -0.302123 1.695809 -0.310533 12 1 0 2.050062 2.429260 0.280188 13 1 0 4.093182 1.100822 0.617091 14 1 0 -0.410976 2.258299 -1.233978 15 16 0 -2.466302 -0.340927 0.059207 16 8 0 -2.128376 0.904634 -0.746534 17 8 0 -2.342498 -0.277399 1.500907 18 1 0 -0.815706 -1.350419 -1.713125 19 1 0 -0.752993 2.121693 0.586469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886184 0.6277794 0.5476592 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 333.8876009729 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008490 0.003758 -0.000519 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.510570022007E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0015 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 0.002424287 -0.003269184 0.000562328 2 6 -0.001847562 -0.000007301 -0.003651907 3 6 0.005516127 -0.001445539 0.003934079 4 6 0.001588655 0.004452142 -0.000079018 5 6 -0.000669756 -0.002266281 -0.003306843 6 6 0.001609561 0.003654030 0.000261710 7 1 0.000266081 -0.000183567 -0.000524795 8 1 -0.000221945 0.000304668 0.000103712 9 1 0.000398487 0.000075390 0.000413477 10 6 0.036616601 0.027816448 -0.018347604 11 6 0.054317011 -0.025116084 0.015197520 12 1 0.000924194 -0.000271755 -0.000153846 13 1 -0.000140143 -0.000352220 0.000185851 14 1 0.001617554 -0.001938571 0.001488118 15 16 -0.039522667 -0.027352125 0.012240391 16 8 -0.057579068 0.024053970 -0.012415034 17 8 -0.000648650 -0.001102354 0.002651578 18 1 -0.000534266 0.001234718 0.001927371 19 1 -0.004114500 0.001713617 -0.000487088 ------------------------------------------------------------------- Cartesian Forces: Max 0.057579068 RMS 0.015074526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060715717 RMS 0.008842558 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.34D-03 DEPred=-4.62D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 4.2426D-01 1.4241D+00 Trust test= 9.39D-01 RLast= 4.75D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00949 0.01451 0.01546 0.01809 Eigenvalues --- 0.02054 0.02069 0.02082 0.02126 0.02127 Eigenvalues --- 0.02148 0.02508 0.03180 0.04634 0.06202 Eigenvalues --- 0.10319 0.12357 0.15690 0.15969 0.15981 Eigenvalues --- 0.16000 0.16001 0.16112 0.19199 0.21184 Eigenvalues --- 0.22001 0.22645 0.23825 0.24570 0.24851 Eigenvalues --- 0.27411 0.31240 0.32235 0.32415 0.32683 Eigenvalues --- 0.32860 0.33535 0.34834 0.34950 0.34952 Eigenvalues --- 0.35014 0.38154 0.41179 0.43718 0.44968 Eigenvalues --- 0.45845 0.46141 0.53359 0.902081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.36889550D-03 EMin= 2.95437050D-03 Quartic linear search produced a step of 0.12266. Iteration 1 RMS(Cart)= 0.16610972 RMS(Int)= 0.02132315 Iteration 2 RMS(Cart)= 0.06033898 RMS(Int)= 0.00326766 Iteration 3 RMS(Cart)= 0.00198822 RMS(Int)= 0.00283204 Iteration 4 RMS(Cart)= 0.00001154 RMS(Int)= 0.00283204 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00283204 Iteration 1 RMS(Cart)= 0.00078324 RMS(Int)= 0.00010889 Iteration 2 RMS(Cart)= 0.00003027 RMS(Int)= 0.00011089 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00011105 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 -0.00204 -0.00104 -0.01026 -0.01065 2.60317 R2 2.65759 0.00260 0.00043 0.00729 0.00872 2.66631 R3 2.05944 0.00000 -0.00012 -0.00094 -0.00106 2.05839 R4 2.69753 0.00002 0.00039 0.00088 0.00096 2.69849 R5 2.05995 0.00000 -0.00012 -0.00115 -0.00127 2.05868 R6 2.66733 -0.00245 0.00284 0.01981 0.01956 2.68689 R7 2.72594 -0.00700 0.00418 0.01356 0.01863 2.74457 R8 2.69004 -0.00178 0.00056 -0.00257 -0.00265 2.68738 R9 2.75973 -0.00624 0.00327 0.00378 0.00341 2.76314 R10 2.61736 -0.00183 -0.00096 -0.01028 -0.01090 2.60647 R11 2.06123 -0.00031 -0.00024 -0.00269 -0.00292 2.05830 R12 2.05519 -0.00007 -0.00012 -0.00108 -0.00120 2.05398 R13 2.02980 0.00039 0.00150 0.01257 0.01407 2.04387 R14 4.57735 -0.05217 0.00000 0.00000 0.00000 4.57735 R15 2.02758 0.00172 0.00119 0.01383 0.01501 2.04259 R16 2.05363 0.00038 0.00150 0.01091 0.01241 2.06604 R17 3.85025 -0.06072 0.00000 0.00000 0.00000 3.85025 R18 2.06082 -0.00051 0.00077 0.00407 0.00485 2.06567 R19 2.87514 0.00563 0.00362 0.04371 0.04720 2.92233 R20 2.73708 -0.00258 0.00029 -0.00040 -0.00012 2.73696 A1 2.09289 -0.00005 0.00030 0.00326 0.00383 2.09672 A2 2.09868 0.00038 0.00000 0.00111 0.00097 2.09965 A3 2.09161 -0.00033 -0.00030 -0.00438 -0.00482 2.08679 A4 2.13211 -0.00092 0.00045 -0.00017 -0.00082 2.13129 A5 2.08801 0.00095 0.00042 0.00651 0.00740 2.09540 A6 2.06306 -0.00003 -0.00086 -0.00639 -0.00681 2.05625 A7 2.04932 0.00063 -0.00073 -0.00452 -0.00509 2.04423 A8 2.04424 0.00149 -0.00098 -0.00768 -0.00428 2.03996 A9 2.18955 -0.00213 0.00177 0.01211 0.00933 2.19887 A10 2.09105 0.00092 -0.00044 0.00007 0.00178 2.09284 A11 2.24815 -0.00351 0.00038 -0.00938 -0.01937 2.22878 A12 1.94383 0.00258 0.00006 0.00857 0.01585 1.95969 A13 2.11654 -0.00048 0.00026 -0.00065 -0.00211 2.11443 A14 2.09262 -0.00064 -0.00053 -0.00739 -0.00707 2.08556 A15 2.07398 0.00113 0.00027 0.00808 0.00919 2.08317 A16 2.08438 -0.00010 0.00018 0.00172 0.00184 2.08622 A17 2.09873 -0.00034 -0.00026 -0.00386 -0.00411 2.09463 A18 2.10006 0.00044 0.00008 0.00217 0.00226 2.10232 A19 2.05812 0.00090 -0.00272 -0.01106 -0.01383 2.04429 A20 2.06829 -0.00234 0.00005 -0.00910 -0.00910 2.05919 A21 1.97324 0.00111 0.00131 0.01463 0.01588 1.98912 A22 2.08965 0.00112 0.00091 0.02136 0.02489 2.11454 A23 2.00473 -0.00231 -0.00291 -0.03370 -0.05163 1.95310 A24 2.08651 -0.00209 -0.00019 -0.02491 -0.02696 2.05955 A25 1.50011 0.00257 -0.00432 -0.00067 -0.00198 1.49812 A26 2.04361 0.00082 0.00263 0.01887 0.02061 2.06422 A27 1.52787 0.00050 -0.00022 -0.00010 0.00688 1.53474 A28 2.06263 0.00188 0.00261 0.02138 0.02399 2.08662 A29 1.98630 0.00188 0.00016 -0.00914 -0.01603 1.97027 D1 0.00255 0.00010 0.00068 0.00897 0.01009 0.01263 D2 3.14157 -0.00095 0.00148 -0.01341 -0.01124 3.13033 D3 -3.13676 0.00058 0.00002 0.01543 0.01545 -3.12131 D4 0.00226 -0.00047 0.00082 -0.00695 -0.00587 -0.00361 D5 0.00756 0.00059 -0.00032 0.01148 0.01089 0.01844 D6 -3.13045 0.00014 0.00028 0.00269 0.00262 -3.12783 D7 -3.13631 0.00012 0.00034 0.00505 0.00556 -3.13075 D8 0.00887 -0.00033 0.00094 -0.00374 -0.00270 0.00617 D9 -0.01046 -0.00103 0.00036 -0.02239 -0.02173 -0.03219 D10 3.11857 -0.00187 0.00303 -0.02917 -0.02467 3.09390 D11 3.13367 0.00000 -0.00044 -0.00034 -0.00088 3.13279 D12 -0.02048 -0.00084 0.00223 -0.00712 -0.00382 -0.02430 D13 0.00840 0.00127 -0.00171 0.01580 0.01315 0.02155 D14 -3.11318 0.00262 -0.00203 0.06686 0.06435 -3.04883 D15 -3.11947 0.00216 -0.00456 0.02339 0.01651 -3.10296 D16 0.04214 0.00351 -0.00488 0.07445 0.06771 0.10985 D17 0.57910 0.00059 -0.02519 -0.10152 -0.12736 0.45174 D18 -1.90611 0.00068 -0.02347 -0.09816 -0.12231 -2.02841 D19 -2.57618 -0.00030 -0.02234 -0.10906 -0.13072 -2.70690 D20 1.22180 -0.00021 -0.02061 -0.10570 -0.12567 1.09613 D21 0.00134 -0.00061 0.00209 0.00380 0.00693 0.00827 D22 3.13371 0.00011 -0.00002 0.00872 0.00942 -3.14006 D23 3.12619 -0.00181 0.00237 -0.03911 -0.03720 3.08899 D24 -0.02463 -0.00108 0.00025 -0.03418 -0.03472 -0.05935 D25 -1.73024 0.00284 0.01580 0.24245 0.25878 -1.47146 D26 0.01644 0.00526 0.00877 0.23150 0.23511 0.25155 D27 1.79709 0.00310 0.00636 0.19370 0.19591 1.99300 D28 1.43000 0.00411 0.01551 0.29009 0.30684 1.73684 D29 -3.10651 0.00652 0.00848 0.27914 0.28317 -2.82334 D30 -1.32586 0.00436 0.00606 0.24134 0.24397 -1.08189 D31 -0.00951 -0.00034 -0.00104 -0.01779 -0.01924 -0.02875 D32 3.12849 0.00011 -0.00165 -0.00901 -0.01095 3.11755 D33 3.14122 -0.00105 0.00104 -0.02259 -0.02164 3.11958 D34 -0.00397 -0.00060 0.00044 -0.01381 -0.01334 -0.01731 D35 0.76152 -0.00191 -0.00306 -0.17167 -0.17937 0.58214 D36 2.87343 0.00017 -0.00498 -0.15469 -0.16213 2.71130 D37 -1.36097 0.00073 -0.00200 -0.13564 -0.14194 -1.50290 D38 0.90637 -0.00297 0.01802 -0.07126 -0.05324 0.85313 Item Value Threshold Converged? Maximum Force 0.007216 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 1.070458 0.001800 NO RMS Displacement 0.218960 0.001200 NO Predicted change in Energy=-6.373514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499308 1.236189 -0.184962 2 6 0 -0.310054 0.670677 0.219361 3 6 0 0.842086 1.459078 0.519555 4 6 0 0.728406 2.865649 0.345582 5 6 0 -0.504220 3.429673 -0.084400 6 6 0 -1.605124 2.635722 -0.329498 7 1 0 2.121811 -0.285050 0.698667 8 1 0 -2.365554 0.607883 -0.388231 9 1 0 -0.232760 -0.409185 0.340700 10 6 0 2.017447 0.750120 0.994179 11 6 0 1.781568 3.871148 0.479055 12 1 0 -0.583321 4.507900 -0.216843 13 1 0 -2.548071 3.080865 -0.636250 14 1 0 2.044725 4.288512 1.454691 15 16 0 3.735679 1.764377 -0.379194 16 8 0 3.637002 3.029732 0.504319 17 8 0 3.238112 1.801862 -1.738864 18 1 0 2.364617 0.957753 1.996521 19 1 0 2.085215 4.418415 -0.417143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377536 0.000000 3 C 2.455229 1.427978 0.000000 4 C 2.810574 2.431508 1.421840 0.000000 5 C 2.410744 2.782450 2.461818 1.422102 0.000000 6 C 1.410951 2.416579 2.845034 2.440073 1.379282 7 H 4.025850 2.656524 2.170659 3.463113 4.616103 8 H 1.089252 2.144339 3.440577 3.899818 3.394021 9 H 2.141897 1.089404 2.162797 3.412975 3.871852 10 C 3.740882 2.454366 1.452364 2.560814 3.834337 11 C 4.260056 3.832145 2.588889 1.462188 2.395247 12 H 3.397667 3.871592 3.445197 2.175761 1.089206 13 H 2.169423 3.398499 3.931825 3.427187 2.145584 14 H 4.956340 4.489962 3.213489 2.233240 3.098956 15 S 5.265149 4.233486 3.045297 3.283563 4.564741 16 O 5.483939 4.607125 3.206047 2.917542 4.201936 17 O 5.017743 4.207578 3.310423 3.431499 4.403644 18 H 4.445932 3.224062 2.179646 3.007134 4.320978 19 H 4.798882 4.493105 3.343717 2.198582 2.791684 6 7 8 9 10 6 C 0.000000 7 H 4.845418 0.000000 8 H 2.166527 4.702672 0.000000 9 H 3.406466 2.384859 2.472768 0.000000 10 C 4.293091 1.081571 4.598041 2.614278 0.000000 11 C 3.694552 4.175880 5.347869 4.732643 3.172035 12 H 2.135842 5.579271 4.291371 4.960995 4.727735 13 H 1.086922 5.909246 2.492081 4.300645 5.379091 14 H 4.385936 4.636268 6.032740 5.338190 3.568338 15 S 5.411643 2.822500 6.209880 4.581607 2.422229 16 O 5.322629 3.649843 6.533964 5.179573 2.838936 17 O 5.112590 3.397483 5.886499 4.610886 3.172650 18 H 4.897427 1.813267 5.308858 3.369960 1.080893 19 H 4.099301 4.834144 5.859209 5.408609 3.931006 11 12 13 14 15 11 C 0.000000 12 H 2.546061 0.000000 13 H 4.540289 2.464259 0.000000 14 H 1.093303 3.122304 5.188856 0.000000 15 S 2.998937 5.119280 6.425320 3.548763 0.000000 16 O 2.037463 4.529479 6.289566 2.241224 1.546433 17 O 3.364912 4.923672 6.027564 4.219763 1.448337 18 H 3.336243 5.117896 5.964360 3.389671 2.859104 19 H 1.093103 2.677538 4.827462 1.876774 3.125602 16 17 18 19 16 O 0.000000 17 O 2.588175 0.000000 18 H 2.852846 3.927928 0.000000 19 H 2.277186 3.149995 4.228477 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 2.937544 -0.830020 0.295826 2 6 0 1.778105 -1.406956 -0.173696 3 6 0 0.628991 -0.631470 -0.516155 4 6 0 0.711620 0.773621 -0.314850 5 6 0 1.913181 1.349313 0.182346 6 6 0 3.013830 0.568400 0.467243 7 1 0 -0.612537 -2.391822 -0.783607 8 1 0 3.803153 -1.448238 0.530341 9 1 0 1.724055 -2.485731 -0.315556 10 6 0 -0.510923 -1.350446 -1.057479 11 6 0 -0.350058 1.764921 -0.482657 12 1 0 1.968533 2.426296 0.335357 13 1 0 3.933848 1.022830 0.825657 14 1 0 -0.573237 2.194220 -1.463067 15 16 0 -2.308582 -0.385410 0.248017 16 8 0 -2.188411 0.895693 -0.609764 17 8 0 -1.876859 -0.362709 1.630327 18 1 0 -0.813365 -1.131673 -2.071874 19 1 0 -0.704720 2.292629 0.406507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9073994 0.6871739 0.6066039 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 336.3404199358 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.017156 -0.016709 -0.002791 Ang= -2.76 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) = 0.456849556996E-01 A.U. after 20 cycles NFock= 19 Conv=0.49D-08 -V/T= 1.0013 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 0.000118493 -0.002522806 0.000158673 2 6 -0.001027617 -0.001358610 -0.002891166 3 6 0.012075578 -0.000755404 0.012940636 4 6 0.013469964 0.003312313 0.000778517 5 6 -0.000882794 -0.001915628 -0.005760538 6 6 -0.000894407 0.002685130 -0.000157574 7 1 0.000111467 0.002596413 0.003132723 8 1 -0.000663032 0.000092733 -0.000226933 9 1 -0.000189741 -0.000576459 -0.000236989 10 6 0.013417106 0.027994729 -0.035926366 11 6 0.047157342 -0.034804737 0.007706904 12 1 0.000336010 0.000694139 0.000015130 13 1 -0.000692029 -0.000348154 0.000202502 14 1 0.000974212 -0.004517014 -0.003463925 15 16 -0.031774008 -0.010296861 0.038353899 16 8 -0.051345316 0.012861222 -0.016652130 17 8 -0.000339913 -0.000331961 0.005987500 18 1 0.005060535 0.003624813 -0.007415375 19 1 -0.004911849 0.003566141 0.003454513 ------------------------------------------------------------------- Cartesian Forces: Max 0.051345316 RMS 0.014639263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053969238 RMS 0.009296083 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.37D-03 DEPred=-6.37D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 7.1352D-01 2.2562D+00 Trust test= 8.43D-01 RLast= 7.52D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00946 0.01428 0.01619 0.01894 Eigenvalues --- 0.02054 0.02072 0.02083 0.02127 0.02128 Eigenvalues --- 0.02147 0.02717 0.04256 0.05318 0.08158 Eigenvalues --- 0.10281 0.12334 0.15548 0.15953 0.15974 Eigenvalues --- 0.16000 0.16002 0.16154 0.18830 0.21994 Eigenvalues --- 0.22405 0.22918 0.23948 0.24461 0.25108 Eigenvalues --- 0.29672 0.32046 0.32122 0.32417 0.32661 Eigenvalues --- 0.32904 0.33952 0.34832 0.34950 0.34952 Eigenvalues --- 0.35012 0.41135 0.41235 0.44409 0.44959 Eigenvalues --- 0.45845 0.46269 0.70790 0.905581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01292704D-02 EMin= 1.20217360D-03 Quartic linear search produced a step of 0.29314. Iteration 1 RMS(Cart)= 0.13239364 RMS(Int)= 0.01799616 Iteration 2 RMS(Cart)= 0.04371472 RMS(Int)= 0.00285015 Iteration 3 RMS(Cart)= 0.00109799 RMS(Int)= 0.00274564 Iteration 4 RMS(Cart)= 0.00001163 RMS(Int)= 0.00274564 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00274564 Iteration 1 RMS(Cart)= 0.00085832 RMS(Int)= 0.00012734 Iteration 2 RMS(Cart)= 0.00004014 RMS(Int)= 0.00013014 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00013040 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60317 0.00027 -0.00312 -0.00766 -0.01028 2.59288 R2 2.66631 0.00220 0.00255 0.01059 0.01393 2.68024 R3 2.05839 0.00052 -0.00031 0.00041 0.00010 2.05848 R4 2.69849 0.00316 0.00028 0.00846 0.00850 2.70698 R5 2.05868 0.00053 -0.00037 0.00046 0.00009 2.05876 R6 2.68689 -0.01170 0.00573 -0.00548 -0.00261 2.68428 R7 2.74457 -0.02374 0.00546 -0.03635 -0.03051 2.71406 R8 2.68738 0.00326 -0.00078 0.00615 0.00487 2.69226 R9 2.76314 -0.01255 0.00100 -0.02870 -0.03083 2.73230 R10 2.60647 0.00134 -0.00319 -0.00622 -0.00912 2.59735 R11 2.05830 0.00066 -0.00086 -0.00039 -0.00124 2.05706 R12 2.05398 0.00040 -0.00035 -0.00020 -0.00055 2.05343 R13 2.04387 -0.00333 0.00412 -0.00351 0.00062 2.04449 R14 4.57735 -0.04852 0.00000 0.00000 0.00000 4.57735 R15 2.04259 -0.00455 0.00440 -0.00420 0.00020 2.04279 R16 2.06604 -0.00458 0.00364 -0.00398 -0.00034 2.06570 R17 3.85025 -0.05397 0.00000 0.00000 0.00000 3.85025 R18 2.06567 -0.00241 0.00142 -0.00468 -0.00326 2.06241 R19 2.92233 -0.01740 0.01384 -0.02393 -0.01028 2.91205 R20 2.73696 -0.00551 -0.00003 -0.00553 -0.00557 2.73139 A1 2.09672 -0.00140 0.00112 0.00027 0.00154 2.09826 A2 2.09965 0.00120 0.00028 0.00362 0.00383 2.10348 A3 2.08679 0.00021 -0.00141 -0.00389 -0.00537 2.08142 A4 2.13129 -0.00129 -0.00024 -0.00199 -0.00313 2.12816 A5 2.09540 0.00036 0.00217 0.00543 0.00802 2.10343 A6 2.05625 0.00094 -0.00200 -0.00355 -0.00517 2.05108 A7 2.04423 0.00394 -0.00149 0.00224 0.00091 2.04515 A8 2.03996 0.00609 -0.00126 0.01363 0.01591 2.05587 A9 2.19887 -0.01000 0.00273 -0.01550 -0.01674 2.18213 A10 2.09284 -0.00117 0.00052 -0.00128 0.00099 2.09383 A11 2.22878 -0.00207 -0.00568 -0.01077 -0.02500 2.20378 A12 1.95969 0.00325 0.00465 0.01169 0.02259 1.98227 A13 2.11443 0.00073 -0.00062 0.00044 -0.00161 2.11283 A14 2.08556 -0.00077 -0.00207 -0.00566 -0.00704 2.07852 A15 2.08317 0.00004 0.00269 0.00516 0.00855 2.09173 A16 2.08622 -0.00081 0.00054 -0.00023 0.00022 2.08644 A17 2.09463 -0.00021 -0.00120 -0.00397 -0.00514 2.08949 A18 2.10232 0.00102 0.00066 0.00419 0.00489 2.10722 A19 2.04429 0.00212 -0.00405 0.01473 0.00963 2.05392 A20 2.05919 0.00371 -0.00267 0.01742 0.01371 2.07289 A21 1.98912 -0.00126 0.00466 0.02077 0.02419 2.01331 A22 2.11454 0.00277 0.00730 0.01680 0.02645 2.14099 A23 1.95310 0.00785 -0.01514 -0.01212 -0.04107 1.91203 A24 2.05955 -0.00401 -0.00790 -0.01488 -0.02448 2.03507 A25 1.49812 -0.00726 -0.00058 -0.02210 -0.02053 1.47759 A26 2.06422 0.00000 0.00604 0.00425 0.00967 2.07389 A27 1.53474 0.00334 0.00202 0.01661 0.02637 1.56111 A28 2.08662 -0.00142 0.00703 0.02350 0.03053 2.11714 A29 1.97027 0.01279 -0.00470 0.01913 0.00644 1.97671 D1 0.01263 0.00050 0.00296 0.00973 0.01322 0.02585 D2 3.13033 0.00145 -0.00330 0.00409 0.00172 3.13205 D3 -3.12131 -0.00021 0.00453 0.00891 0.01340 -3.10791 D4 -0.00361 0.00074 -0.00172 0.00328 0.00190 -0.00171 D5 0.01844 -0.00057 0.00319 0.00511 0.00792 0.02636 D6 -3.12783 -0.00029 0.00077 0.00272 0.00302 -3.12480 D7 -3.13075 0.00014 0.00163 0.00595 0.00778 -3.12297 D8 0.00617 0.00042 -0.00079 0.00356 0.00289 0.00905 D9 -0.03219 0.00053 -0.00637 -0.01336 -0.01943 -0.05162 D10 3.09390 0.00316 -0.00723 0.01056 0.00538 3.09928 D11 3.13279 -0.00040 -0.00026 -0.00797 -0.00844 3.12435 D12 -0.02430 0.00224 -0.00112 0.01595 0.01637 -0.00793 D13 0.02155 -0.00166 0.00385 0.00260 0.00530 0.02684 D14 -3.04883 -0.00207 0.01886 0.00887 0.02714 -3.02169 D15 -3.10296 -0.00475 0.00484 -0.02408 -0.02185 -3.12481 D16 0.10985 -0.00516 0.01985 -0.01780 0.00000 0.10985 D17 0.45174 -0.00281 -0.03733 -0.13201 -0.16987 0.28187 D18 -2.02841 -0.00928 -0.03585 -0.22020 -0.25716 -2.28557 D19 -2.70690 0.00025 -0.03832 -0.10550 -0.14271 -2.84961 D20 1.09613 -0.00622 -0.03684 -0.19368 -0.22999 0.86614 D21 0.00827 0.00178 0.00203 0.01193 0.01531 0.02359 D22 -3.14006 0.00047 0.00276 0.00201 0.00572 -3.13435 D23 3.08899 0.00195 -0.01091 0.00577 -0.00565 3.08334 D24 -0.05935 0.00064 -0.01018 -0.00415 -0.01524 -0.07459 D25 -1.47146 -0.00082 0.07586 0.19051 0.26650 -1.20496 D26 0.25155 -0.00338 0.06892 0.16266 0.22491 0.47646 D27 1.99300 0.00353 0.05743 0.16841 0.22138 2.21438 D28 1.73684 -0.00108 0.08994 0.19676 0.28774 2.02458 D29 -2.82334 -0.00363 0.08301 0.16891 0.24615 -2.57718 D30 -1.08189 0.00328 0.07151 0.17465 0.24263 -0.83926 D31 -0.02875 -0.00063 -0.00564 -0.01587 -0.02204 -0.05078 D32 3.11755 -0.00090 -0.00321 -0.01345 -0.01707 3.10048 D33 3.11958 0.00068 -0.00634 -0.00593 -0.01231 3.10727 D34 -0.01731 0.00041 -0.00391 -0.00350 -0.00734 -0.02465 D35 0.58214 -0.00822 -0.05258 -0.16199 -0.21962 0.36252 D36 2.71130 -0.00702 -0.04753 -0.15515 -0.20502 2.50628 D37 -1.50290 -0.00677 -0.04161 -0.15079 -0.19665 -1.69956 D38 0.85313 -0.00554 -0.01561 0.07913 0.06352 0.91665 Item Value Threshold Converged? Maximum Force 0.023887 0.000450 NO RMS Force 0.005126 0.000300 NO Maximum Displacement 0.746341 0.001800 NO RMS Displacement 0.169773 0.001200 NO Predicted change in Energy=-7.814623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421859 1.223396 -0.273694 2 6 0 -0.256130 0.669918 0.192549 3 6 0 0.860605 1.475765 0.586880 4 6 0 0.739456 2.880674 0.415835 5 6 0 -0.469132 3.433484 -0.097425 6 6 0 -1.540442 2.630360 -0.407933 7 1 0 2.102774 -0.258840 0.940515 8 1 0 -2.267999 0.590225 -0.537746 9 1 0 -0.162868 -0.409593 0.305954 10 6 0 2.017543 0.805994 1.111881 11 6 0 1.784750 3.859742 0.614161 12 1 0 -0.544007 4.511438 -0.229128 13 1 0 -2.472758 3.060931 -0.763125 14 1 0 2.189274 4.099346 1.601007 15 16 0 3.519660 1.710617 -0.559195 16 8 0 3.600385 2.993848 0.290194 17 8 0 2.843166 1.696759 -1.836424 18 1 0 2.450044 1.162148 2.036359 19 1 0 1.975797 4.545104 -0.213420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372095 0.000000 3 C 2.452330 1.432474 0.000000 4 C 2.809503 2.434849 1.420459 0.000000 5 C 2.413141 2.786889 2.463562 1.424681 0.000000 6 C 1.418320 2.419374 2.843901 2.437044 1.374456 7 H 4.011778 2.643193 2.162613 3.462726 4.617929 8 H 1.089303 2.141799 3.440513 3.898751 3.393218 9 H 2.141892 1.089451 2.163559 3.413520 3.876306 10 C 3.731425 2.456273 1.436219 2.534223 3.814404 11 C 4.245109 3.810239 2.556978 1.445873 2.401673 12 H 3.403503 3.875301 3.442980 2.173164 1.088548 13 H 2.172664 3.397602 3.930213 3.426478 2.143938 14 H 4.982557 4.441252 3.110786 2.234226 3.224153 15 S 4.973682 3.988077 2.905033 3.170055 4.369434 16 O 5.354943 4.503653 3.146267 2.865923 4.111508 17 O 4.566907 3.844055 3.138756 3.301503 4.124517 18 H 4.509072 3.311390 2.173859 2.916427 4.270081 19 H 4.751995 4.490365 3.362288 2.166755 2.688277 6 7 8 9 10 6 C 0.000000 7 H 4.841365 0.000000 8 H 2.169871 4.691463 0.000000 9 H 3.413014 2.357652 2.478517 0.000000 10 C 4.277547 1.081898 4.597140 2.623235 0.000000 11 C 3.689575 4.143713 5.333049 4.702704 3.102788 12 H 2.136190 5.579342 4.294567 4.964687 4.700017 13 H 1.086630 5.904131 2.489400 4.303843 5.363133 14 H 4.483809 4.408800 6.062629 5.247881 3.333901 15 S 5.145235 2.852272 5.895145 4.336448 2.422229 16 O 5.200732 3.639470 6.395376 5.074025 2.822635 17 O 4.704064 3.476195 5.388413 4.250028 3.188670 18 H 4.904508 1.827752 5.404910 3.505992 1.081000 19 H 4.008494 4.942223 5.809997 5.421500 3.967255 11 12 13 14 15 11 C 0.000000 12 H 2.561046 0.000000 13 H 4.545481 2.471680 0.000000 14 H 1.093121 3.315123 5.329349 0.000000 15 S 3.000902 4.946406 6.146056 3.484598 0.000000 16 O 2.037463 4.443958 6.164175 2.220719 1.540993 17 O 3.435710 4.688151 5.592136 4.244518 1.445390 18 H 3.121262 5.031353 5.972978 2.980715 2.860384 19 H 1.091380 2.520078 4.721715 1.880536 3.246134 16 17 18 19 16 O 0.000000 17 O 2.603522 0.000000 18 H 2.779839 3.929224 0.000000 19 H 2.302022 3.391098 4.090331 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 2.794968 -0.867715 0.289724 2 6 0 1.660564 -1.387621 -0.280777 3 6 0 0.558199 -0.558342 -0.666870 4 6 0 0.656674 0.828585 -0.376286 5 6 0 1.831426 1.344225 0.243221 6 6 0 2.892781 0.524247 0.543707 7 1 0 -0.647000 -2.265019 -1.225123 8 1 0 3.632252 -1.515733 0.545865 9 1 0 1.583785 -2.454784 -0.486128 10 6 0 -0.563235 -1.189317 -1.304822 11 6 0 -0.386257 1.814916 -0.549473 12 1 0 1.888906 2.408247 0.465686 13 1 0 3.801084 0.929452 0.981384 14 1 0 -0.741019 2.131970 -1.533615 15 16 0 -2.159194 -0.431998 0.352457 16 8 0 -2.207874 0.915736 -0.393131 17 8 0 -1.550183 -0.546262 1.658290 18 1 0 -0.950316 -0.761337 -2.218913 19 1 0 -0.626852 2.429512 0.319720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8095063 0.7415502 0.6606979 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 339.1414158219 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 -0.035573 -0.015426 -0.003094 Ang= -4.46 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) = 0.343162120882E-01 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0010 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 0.001681188 -0.005082558 0.000988692 2 6 -0.005343881 -0.003786753 -0.004292523 3 6 0.015988165 -0.007915735 0.019135536 4 6 0.020636735 0.013924124 0.003728032 5 6 -0.008097645 -0.002535032 -0.009579760 6 6 0.000391835 0.006157192 -0.000408436 7 1 0.001520890 0.003069674 0.003750484 8 1 -0.000631989 0.000119890 -0.000342367 9 1 -0.000532320 -0.000476484 -0.000584049 10 6 -0.002745299 0.023047194 -0.035192537 11 6 0.029617566 -0.032641718 -0.000289127 12 1 -0.000052094 0.001056347 -0.000012463 13 1 -0.000710772 -0.000443699 0.000139805 14 1 0.001274197 -0.005019183 -0.005629827 15 16 -0.017866369 0.004327098 0.040169320 16 8 -0.040970615 -0.000484756 -0.016337864 17 8 0.002541240 -0.000240243 0.007278125 18 1 0.006076883 0.001553709 -0.008524869 19 1 -0.002777715 0.005370933 0.006003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.040970615 RMS 0.012950620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038917430 RMS 0.008358770 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.14D-02 DEPred=-7.81D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 1.2000D+00 2.4895D+00 Trust test= 1.45D+00 RLast= 8.30D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01158 0.00739 0.01262 0.01627 0.01918 Eigenvalues --- 0.02052 0.02077 0.02081 0.02126 0.02128 Eigenvalues --- 0.02143 0.02165 0.03584 0.05044 0.05800 Eigenvalues --- 0.10187 0.10764 0.13884 0.15261 0.15970 Eigenvalues --- 0.15991 0.16000 0.16098 0.16301 0.18174 Eigenvalues --- 0.21987 0.22493 0.23479 0.23908 0.24743 Eigenvalues --- 0.25309 0.29527 0.30894 0.32237 0.32401 Eigenvalues --- 0.32568 0.32733 0.33094 0.34833 0.34950 Eigenvalues --- 0.34953 0.35015 0.39357 0.41286 0.44176 Eigenvalues --- 0.45692 0.46094 0.46522 0.893811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.26318358D-02 EMin=-1.15772198D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17903595 RMS(Int)= 0.03650531 Iteration 2 RMS(Cart)= 0.04180879 RMS(Int)= 0.00478481 Iteration 3 RMS(Cart)= 0.00140958 RMS(Int)= 0.00461169 Iteration 4 RMS(Cart)= 0.00002627 RMS(Int)= 0.00461168 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00461168 Iteration 1 RMS(Cart)= 0.00131761 RMS(Int)= 0.00018284 Iteration 2 RMS(Cart)= 0.00006713 RMS(Int)= 0.00018718 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00018763 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59288 -0.00101 0.00000 -0.04538 -0.04485 2.54804 R2 2.68024 0.00475 0.00000 0.07202 0.07268 2.75291 R3 2.05848 0.00050 0.00000 0.00298 0.00298 2.06146 R4 2.70698 0.00764 0.00000 0.10171 0.10169 2.80867 R5 2.05876 0.00037 0.00000 0.00052 0.00052 2.05928 R6 2.68428 -0.00279 0.00000 0.07300 0.06979 2.75407 R7 2.71406 -0.02618 0.00000 -0.26271 -0.26048 2.45358 R8 2.69226 0.01031 0.00000 0.12724 0.12666 2.81891 R9 2.73230 -0.01417 0.00000 -0.18560 -0.19019 2.54211 R10 2.59735 -0.00035 0.00000 -0.04276 -0.04260 2.55475 R11 2.05706 0.00105 0.00000 0.00784 0.00784 2.06490 R12 2.05343 0.00039 0.00000 0.00026 0.00026 2.05369 R13 2.04449 -0.00350 0.00000 -0.03762 -0.03762 2.00687 R14 4.57735 -0.03520 0.00000 0.00000 0.00000 4.57735 R15 2.04279 -0.00435 0.00000 -0.03126 -0.03126 2.01154 R16 2.06570 -0.00571 0.00000 -0.05666 -0.05666 2.00904 R17 3.85025 -0.03892 0.00000 0.00000 0.00000 3.85025 R18 2.06241 -0.00167 0.00000 -0.01655 -0.01655 2.04586 R19 2.91205 -0.02746 0.00000 -0.33441 -0.33465 2.57741 R20 2.73139 -0.00762 0.00000 -0.04904 -0.04904 2.68235 A1 2.09826 -0.00009 0.00000 0.01301 0.01281 2.11107 A2 2.10348 0.00058 0.00000 0.00797 0.00796 2.11143 A3 2.08142 -0.00048 0.00000 -0.02083 -0.02085 2.06057 A4 2.12816 -0.00121 0.00000 -0.00975 -0.01041 2.11774 A5 2.10343 -0.00010 0.00000 0.00218 0.00235 2.10578 A6 2.05108 0.00135 0.00000 0.00843 0.00858 2.05966 A7 2.04515 0.00359 0.00000 0.02195 0.02126 2.06641 A8 2.05587 0.00634 0.00000 0.05836 0.05958 2.11545 A9 2.18213 -0.00997 0.00000 -0.08133 -0.08830 2.09383 A10 2.09383 -0.00406 0.00000 -0.06248 -0.05870 2.03513 A11 2.20378 -0.00185 0.00000 -0.01982 -0.03235 2.17144 A12 1.98227 0.00594 0.00000 0.08351 0.09211 2.07438 A13 2.11283 0.00135 0.00000 0.02330 0.02129 2.13412 A14 2.07852 -0.00073 0.00000 -0.01693 -0.01604 2.06248 A15 2.09173 -0.00064 0.00000 -0.00665 -0.00576 2.08597 A16 2.08644 0.00042 0.00000 0.01369 0.01313 2.09956 A17 2.08949 -0.00091 0.00000 -0.02400 -0.02373 2.06576 A18 2.10722 0.00049 0.00000 0.01038 0.01065 2.11787 A19 2.05392 0.00364 0.00000 0.10348 0.09076 2.14468 A20 2.07289 0.00455 0.00000 0.07121 0.05849 2.13138 A21 2.01331 -0.00329 0.00000 -0.03366 -0.04696 1.96635 A22 2.14099 0.00265 0.00000 0.04100 0.04421 2.18520 A23 1.91203 0.00979 0.00000 0.08404 0.06322 1.97525 A24 2.03507 -0.00200 0.00000 0.02793 0.02482 2.05989 A25 1.47759 -0.00936 0.00000 -0.13687 -0.13291 1.34468 A26 2.07389 -0.00161 0.00000 -0.07873 -0.07770 1.99619 A27 1.56111 0.00296 0.00000 0.07505 0.08137 1.64248 A28 2.11714 0.00004 0.00000 0.11554 0.11554 2.23269 A29 1.97671 0.01652 0.00000 0.18561 0.17255 2.14926 D1 0.02585 0.00059 0.00000 0.01742 0.01912 0.04497 D2 3.13205 0.00200 0.00000 0.04694 0.05026 -3.10087 D3 -3.10791 -0.00040 0.00000 -0.00476 -0.00520 -3.11311 D4 -0.00171 0.00100 0.00000 0.02477 0.02594 0.02423 D5 0.02636 -0.00080 0.00000 -0.01245 -0.01367 0.01269 D6 -3.12480 -0.00039 0.00000 -0.00352 -0.00503 -3.12984 D7 -3.12297 0.00019 0.00000 0.00957 0.01009 -3.11288 D8 0.00905 0.00059 0.00000 0.01850 0.01872 0.02778 D9 -0.05162 0.00069 0.00000 -0.00339 -0.00331 -0.05494 D10 3.09928 0.00438 0.00000 0.11083 0.11870 -3.06521 D11 3.12435 -0.00064 0.00000 -0.03196 -0.03355 3.09080 D12 -0.00793 0.00304 0.00000 0.08225 0.08846 0.08053 D13 0.02684 -0.00195 0.00000 -0.01543 -0.01689 0.00995 D14 -3.02169 -0.00277 0.00000 -0.03656 -0.03700 -3.05869 D15 -3.12481 -0.00583 0.00000 -0.13794 -0.13648 3.02189 D16 0.10985 -0.00665 0.00000 -0.15906 -0.15659 -0.04674 D17 0.28187 -0.00292 0.00000 -0.07733 -0.07562 0.20625 D18 -2.28557 -0.01075 0.00000 -0.32294 -0.32451 -2.61008 D19 -2.84961 0.00099 0.00000 0.04606 0.04762 -2.80198 D20 0.86614 -0.00683 0.00000 -0.19955 -0.20126 0.66488 D21 0.02359 0.00192 0.00000 0.02067 0.02295 0.04653 D22 -3.13435 0.00046 0.00000 0.00059 0.00135 -3.13300 D23 3.08334 0.00232 0.00000 0.03505 0.03608 3.11942 D24 -0.07459 0.00086 0.00000 0.01498 0.01448 -0.06012 D25 -1.20496 -0.00011 0.00000 0.22735 0.22856 -0.97639 D26 0.47646 -0.00409 0.00000 0.12960 0.12149 0.59794 D27 2.21438 0.00413 0.00000 0.28006 0.27595 2.49034 D28 2.02458 -0.00045 0.00000 0.21378 0.21509 2.23968 D29 -2.57718 -0.00443 0.00000 0.11603 0.10801 -2.46917 D30 -0.83926 0.00379 0.00000 0.26650 0.26248 -0.57678 D31 -0.05078 -0.00054 0.00000 -0.00706 -0.00863 -0.05942 D32 3.10048 -0.00094 0.00000 -0.01589 -0.01734 3.08314 D33 3.10727 0.00094 0.00000 0.01326 0.01333 3.12061 D34 -0.02465 0.00054 0.00000 0.00443 0.00463 -0.02002 D35 0.36252 -0.00882 0.00000 -0.23211 -0.23236 0.13016 D36 2.50628 -0.00823 0.00000 -0.22801 -0.22896 2.27732 D37 -1.69956 -0.00960 0.00000 -0.30705 -0.31522 -2.01478 D38 0.91665 -0.00281 0.00000 0.26607 0.26607 1.18272 Item Value Threshold Converged? Maximum Force 0.027436 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 1.008188 0.001800 NO RMS Displacement 0.196767 0.001200 NO Predicted change in Energy=-4.611432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502123 1.213748 -0.216222 2 6 0 -0.365378 0.646525 0.235614 3 6 0 0.808859 1.471085 0.623310 4 6 0 0.733099 2.914821 0.439261 5 6 0 -0.541873 3.451038 -0.119399 6 6 0 -1.600667 2.656347 -0.393429 7 1 0 2.133975 -0.112574 0.839806 8 1 0 -2.369533 0.604588 -0.474177 9 1 0 -0.284281 -0.436027 0.330497 10 6 0 1.929931 0.920431 0.977954 11 6 0 1.752253 3.764162 0.661929 12 1 0 -0.623443 4.529427 -0.275635 13 1 0 -2.540560 3.069681 -0.749550 14 1 0 2.287109 3.853324 1.576394 15 16 0 3.725730 1.763519 -0.411831 16 8 0 3.572215 2.969752 0.205964 17 8 0 3.376676 1.414242 -1.742610 18 1 0 2.589913 1.379123 1.675878 19 1 0 1.866354 4.608106 -0.006508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348364 0.000000 3 C 2.472180 1.486284 0.000000 4 C 2.884358 2.528496 1.457391 0.000000 5 C 2.436580 2.832398 2.509245 1.491705 0.000000 6 C 1.456779 2.441520 2.871310 2.491314 1.351914 7 H 4.011923 2.681053 2.076241 3.359763 4.558461 8 H 1.090879 2.126546 3.472387 3.974654 3.401248 9 H 2.122215 1.089724 2.217605 3.503580 3.921484 10 C 3.645693 2.427866 1.298381 2.387506 3.703778 11 C 4.226904 3.792857 2.479856 1.345227 2.443672 12 H 3.430647 3.924907 3.494717 2.226709 1.092696 13 H 2.192551 3.402007 3.957128 3.486273 2.130087 14 H 4.953696 4.372292 2.961191 2.142150 3.322753 15 S 5.260319 4.289991 3.108886 3.317483 4.598443 16 O 5.386158 4.571970 3.171170 2.849215 4.154903 17 O 5.115929 4.301828 3.492061 3.741763 4.705144 18 H 4.511335 3.368205 2.070872 2.708385 4.162203 19 H 4.786678 4.553392 3.369847 2.085711 2.674156 6 7 8 9 10 6 C 0.000000 7 H 4.809921 0.000000 8 H 2.192576 4.745783 0.000000 9 H 3.437982 2.492385 2.465493 0.000000 10 C 4.166439 1.061988 4.549047 2.676175 0.000000 11 C 3.685527 3.899543 5.316273 4.679626 2.866748 12 H 2.115956 5.513232 4.300303 5.013797 4.595220 13 H 1.086768 5.874017 2.486316 4.306656 5.252507 14 H 4.519708 4.036627 6.036840 5.153915 3.014559 15 S 5.400740 2.760435 6.204775 4.633491 2.422229 16 O 5.216916 3.459917 6.431249 5.146592 2.737295 17 O 5.304437 3.247206 5.939981 4.596071 3.120639 18 H 4.845028 1.769762 5.460654 3.655928 1.064459 19 H 3.997413 4.803404 5.847189 5.493822 3.817349 11 12 13 14 15 11 C 0.000000 12 H 2.666193 0.000000 13 H 4.571960 2.455767 0.000000 14 H 1.063140 3.515457 5.415764 0.000000 15 S 3.008347 5.155977 6.409876 3.223345 0.000000 16 O 2.037463 4.502007 6.187812 2.076120 1.363905 17 O 3.733991 5.278005 6.224172 4.260524 1.419439 18 H 2.723633 4.904944 5.921355 2.494646 2.407565 19 H 1.082621 2.505536 4.726495 1.803415 3.422462 16 17 18 19 16 O 0.000000 17 O 2.500958 0.000000 18 H 2.378164 3.508032 0.000000 19 H 2.374723 3.936482 3.712181 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 2.897195 -0.948049 0.263668 2 6 0 1.785420 -1.428429 -0.329016 3 6 0 0.651638 -0.535557 -0.684484 4 6 0 0.735305 0.871645 -0.314662 5 6 0 1.977376 1.304771 0.388792 6 6 0 3.004037 0.458371 0.628050 7 1 0 -0.678248 -2.049358 -1.185073 8 1 0 3.736629 -1.604106 0.498099 9 1 0 1.695557 -2.488446 -0.565208 10 6 0 -0.450790 -1.012040 -1.177851 11 6 0 -0.254482 1.764920 -0.493595 12 1 0 2.063534 2.352957 0.685217 13 1 0 3.923669 0.802545 1.093761 14 1 0 -0.725449 1.980026 -1.422134 15 16 0 -2.323692 -0.309618 0.188178 16 8 0 -2.112004 0.960782 -0.260720 17 8 0 -2.069709 -0.830726 1.483843 18 1 0 -1.055889 -0.454741 -1.853386 19 1 0 -0.401226 2.520768 0.267476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9386803 0.6814103 0.6018986 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 338.2594430761 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 -0.037048 0.021602 0.013916 Ang= -5.17 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) = 0.341781454991E-01 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0010 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 -0.001959376 0.004469393 -0.002322330 2 6 0.007472742 0.007337059 -0.002344264 3 6 -0.082073433 0.029603473 -0.026317208 4 6 -0.049742930 -0.009780590 -0.012883686 5 6 0.014147161 -0.006199151 -0.004526655 6 6 0.003287078 -0.004882636 0.002410132 7 1 0.001025036 -0.014970438 0.003188951 8 1 -0.000516285 0.001688369 0.000096017 9 1 0.002555869 0.001723683 0.002069619 10 6 0.068958545 -0.043328630 0.027007432 11 6 0.003685148 0.028953127 0.006310297 12 1 0.004008003 -0.001636613 0.001766421 13 1 -0.000741855 -0.001140190 0.000238647 14 1 0.013655017 -0.006720555 0.006316374 15 16 0.005134606 -0.069890147 -0.042096167 16 8 -0.001076103 0.077151106 0.034135321 17 8 0.002033195 -0.006809197 -0.005676952 18 1 0.010429386 0.004789440 0.009654780 19 1 -0.000281805 0.009642497 0.002973271 ------------------------------------------------------------------- Cartesian Forces: Max 0.082073433 RMS 0.024601203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104652285 RMS 0.016603366 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.38D-04 DEPred=-4.61D-02 R= 2.99D-03 Trust test= 2.99D-03 RLast= 1.08D+00 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.01271 0.01448 0.01598 0.01860 Eigenvalues --- 0.02054 0.02071 0.02083 0.02126 0.02129 Eigenvalues --- 0.02148 0.03815 0.04697 0.06057 0.07572 Eigenvalues --- 0.10753 0.11715 0.15283 0.15968 0.15995 Eigenvalues --- 0.15999 0.16053 0.16119 0.20658 0.21980 Eigenvalues --- 0.22466 0.22668 0.23851 0.24364 0.24874 Eigenvalues --- 0.29622 0.31520 0.32247 0.32428 0.32692 Eigenvalues --- 0.32959 0.33688 0.34836 0.34950 0.34961 Eigenvalues --- 0.35029 0.38725 0.41259 0.44231 0.45456 Eigenvalues --- 0.45784 0.46126 0.88303 2.033021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17818917D-02 EMin= 6.15277557D-03 Quartic linear search produced a step of -0.45714. Iteration 1 RMS(Cart)= 0.08023691 RMS(Int)= 0.00846765 Iteration 2 RMS(Cart)= 0.01715738 RMS(Int)= 0.00140070 Iteration 3 RMS(Cart)= 0.00044777 RMS(Int)= 0.00134222 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00134222 Iteration 1 RMS(Cart)= 0.00024528 RMS(Int)= 0.00003464 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00003546 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00003554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54804 0.00180 0.02050 -0.00588 0.01457 2.56261 R2 2.75291 -0.00710 -0.03322 0.01566 -0.01772 2.73519 R3 2.06146 -0.00055 -0.00136 0.00120 -0.00016 2.06130 R4 2.80867 -0.01053 -0.04649 0.01701 -0.02939 2.77928 R5 2.05928 -0.00134 -0.00024 -0.00052 -0.00076 2.05852 R6 2.75407 0.01558 -0.03190 0.00760 -0.02371 2.73036 R7 2.45358 0.10465 0.11908 0.04291 0.16168 2.61527 R8 2.81891 -0.01930 -0.05790 0.01437 -0.04345 2.77546 R9 2.54211 0.03492 0.08695 -0.02266 0.06508 2.60720 R10 2.55475 -0.00263 0.01947 -0.00870 0.01065 2.56539 R11 2.06490 -0.00217 -0.00358 0.00050 -0.00308 2.06181 R12 2.05369 0.00013 -0.00012 0.00162 0.00150 2.05519 R13 2.00687 0.01434 0.01720 0.01277 0.02997 2.03683 R14 4.57735 0.00489 0.00000 0.00000 0.00000 4.57735 R15 2.01154 0.01486 0.01429 0.00972 0.02401 2.03555 R16 2.00904 0.01174 0.02590 -0.00382 0.02208 2.03112 R17 3.85025 0.00512 0.00000 0.00000 0.00000 3.85025 R18 2.04586 0.00565 0.00757 0.00299 0.01056 2.05642 R19 2.57741 0.09011 0.15298 0.03476 0.18786 2.76527 R20 2.68235 0.00650 0.02242 -0.01142 0.01100 2.69335 A1 2.11107 -0.00020 -0.00585 -0.00158 -0.00732 2.10375 A2 2.11143 0.00178 -0.00364 0.01102 0.00733 2.11876 A3 2.06057 -0.00156 0.00953 -0.00938 0.00010 2.06067 A4 2.11774 0.00360 0.00476 -0.00185 0.00317 2.12092 A5 2.10578 0.00155 -0.00107 0.00695 0.00570 2.11147 A6 2.05966 -0.00516 -0.00392 -0.00512 -0.00917 2.05049 A7 2.06641 -0.00906 -0.00972 0.00613 -0.00387 2.06254 A8 2.11545 -0.00835 -0.02724 0.02111 -0.00709 2.10836 A9 2.09383 0.01786 0.04036 -0.02324 0.01775 2.11158 A10 2.03513 0.00500 0.02684 -0.01164 0.01434 2.04946 A11 2.17144 0.00105 0.01479 -0.02941 -0.01259 2.15885 A12 2.07438 -0.00616 -0.04211 0.03880 -0.00525 2.06913 A13 2.13412 0.00073 -0.00973 0.00663 -0.00275 2.13137 A14 2.06248 -0.00466 0.00733 -0.02129 -0.01414 2.04834 A15 2.08597 0.00396 0.00263 0.01379 0.01624 2.10221 A16 2.09956 -0.00007 -0.00600 0.00132 -0.00463 2.09493 A17 2.06576 -0.00133 0.01085 -0.01139 -0.00057 2.06519 A18 2.11787 0.00140 -0.00487 0.01008 0.00518 2.12305 A19 2.14468 -0.00115 -0.04149 0.01917 -0.01711 2.12757 A20 2.13138 0.00215 -0.02674 0.04171 0.02018 2.15156 A21 1.96635 -0.00199 0.02147 -0.02645 0.00044 1.96679 A22 2.18520 -0.00054 -0.02021 0.00952 -0.01143 2.17377 A23 1.97525 -0.01508 -0.02890 -0.00255 -0.02734 1.94790 A24 2.05989 0.00520 -0.01135 -0.00142 -0.01129 2.04860 A25 1.34468 0.00787 0.06076 -0.02755 0.03235 1.37704 A26 1.99619 -0.00261 0.03552 -0.01391 0.02067 2.01686 A27 1.64248 0.00052 -0.03720 0.04687 0.00916 1.65165 A28 2.23269 0.01642 -0.05282 0.02886 -0.02396 2.20873 A29 2.14926 -0.00796 -0.07888 0.05794 -0.01855 2.13070 D1 0.04497 -0.00071 -0.00874 0.00304 -0.00630 0.03867 D2 -3.10087 -0.00272 -0.02298 -0.00510 -0.02934 -3.13022 D3 -3.11311 0.00083 0.00238 0.00719 0.00983 -3.10328 D4 0.02423 -0.00117 -0.01186 -0.00094 -0.01321 0.01102 D5 0.01269 0.00112 0.00625 0.00037 0.00705 0.01975 D6 -3.12984 0.00086 0.00230 -0.00095 0.00193 -3.12791 D7 -3.11288 -0.00041 -0.00461 -0.00386 -0.00862 -3.12150 D8 0.02778 -0.00067 -0.00856 -0.00518 -0.01374 0.01403 D9 -0.05494 -0.00026 0.00151 0.01854 0.01986 -0.03507 D10 -3.06521 -0.00551 -0.05426 -0.01455 -0.07138 -3.13659 D11 3.09080 0.00167 0.01534 0.02644 0.04210 3.13289 D12 0.08053 -0.00357 -0.04044 -0.00665 -0.04914 0.03138 D13 0.00995 0.00114 0.00772 -0.04084 -0.03293 -0.02298 D14 -3.05869 0.00299 0.01692 -0.00609 0.01096 -3.04773 D15 3.02189 0.00431 0.06239 -0.00476 0.05656 3.07846 D16 -0.04674 0.00617 0.07158 0.02998 0.10045 0.05371 D17 0.20625 -0.00268 0.03457 -0.10400 -0.07009 0.13616 D18 -2.61008 0.00150 0.14835 -0.23307 -0.08411 -2.69419 D19 -2.80198 -0.00597 -0.02177 -0.13985 -0.16224 -2.96422 D20 0.66488 -0.00179 0.09200 -0.26892 -0.17626 0.48862 D21 0.04653 -0.00100 -0.01049 0.04627 0.03533 0.08186 D22 -3.13300 -0.00008 -0.00062 0.01977 0.01941 -3.11359 D23 3.11942 -0.00246 -0.01649 0.01070 -0.00661 3.11281 D24 -0.06012 -0.00154 -0.00662 -0.01580 -0.02253 -0.08265 D25 -0.97639 0.01235 -0.10449 0.04745 -0.05727 -1.03366 D26 0.59794 0.01166 -0.05554 0.01401 -0.03956 0.55838 D27 2.49034 0.00499 -0.12615 0.07203 -0.05341 2.43692 D28 2.23968 0.01380 -0.09833 0.08495 -0.01367 2.22600 D29 -2.46917 0.01311 -0.04938 0.05151 0.00404 -2.46513 D30 -0.57678 0.00644 -0.11999 0.10954 -0.00981 -0.58659 D31 -0.05942 -0.00011 0.00395 -0.02628 -0.02177 -0.08119 D32 3.08314 0.00016 0.00793 -0.02491 -0.01647 3.06668 D33 3.12061 -0.00086 -0.00610 0.00130 -0.00471 3.11590 D34 -0.02002 -0.00059 -0.00212 0.00267 0.00059 -0.01943 D35 0.13016 -0.00053 0.10622 -0.02941 0.07654 0.20671 D36 2.27732 0.00166 0.10467 -0.02901 0.07523 2.35254 D37 -2.01478 -0.00132 0.14410 -0.05293 0.09410 -1.92068 D38 1.18272 0.00369 -0.12163 -0.13667 -0.25830 0.92442 Item Value Threshold Converged? Maximum Force 0.104672 0.000450 NO RMS Force 0.016780 0.000300 NO Maximum Displacement 0.589124 0.001800 NO RMS Displacement 0.089544 0.001200 NO Predicted change in Energy=-2.226251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472885 1.216700 -0.270889 2 6 0 -0.323608 0.659836 0.185186 3 6 0 0.823898 1.486419 0.588966 4 6 0 0.715573 2.920151 0.446648 5 6 0 -0.529896 3.451289 -0.122395 6 6 0 -1.586371 2.652026 -0.419000 7 1 0 2.148926 -0.163516 1.008021 8 1 0 -2.335093 0.603577 -0.536417 9 1 0 -0.226693 -0.420145 0.289462 10 6 0 1.991925 0.902128 1.046797 11 6 0 1.755642 3.793970 0.687858 12 1 0 -0.600052 4.532074 -0.254321 13 1 0 -2.528893 3.061101 -0.775509 14 1 0 2.267999 3.886959 1.628116 15 16 0 3.668048 1.702865 -0.507752 16 8 0 3.558028 2.957743 0.236877 17 8 0 3.064925 1.405949 -1.764513 18 1 0 2.682822 1.400174 1.706266 19 1 0 1.873962 4.632018 0.003844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356076 0.000000 3 C 2.467248 1.470731 0.000000 4 C 2.864604 2.501456 1.444844 0.000000 5 C 2.429952 2.815914 2.489881 1.468711 0.000000 6 C 1.447403 2.434838 2.860775 2.473901 1.357548 7 H 4.081437 2.732835 2.157219 3.446540 4.639045 8 H 1.090792 2.137744 3.467726 3.954680 3.397001 9 H 2.132194 1.089323 2.197370 3.474212 3.905069 10 C 3.720237 2.482493 1.383941 2.462045 3.771579 11 C 4.240861 3.794569 2.490525 1.379668 2.449004 12 H 3.428383 3.906893 3.466233 2.195569 1.091064 13 H 2.184401 3.398867 3.947483 3.469885 2.138878 14 H 4.972999 4.383241 2.987951 2.177294 3.329011 15 S 5.169299 4.183466 3.055949 3.333132 4.563795 16 O 5.347817 4.511114 3.124776 2.850433 4.133254 17 O 4.781050 3.979970 3.250774 3.563915 4.450023 18 H 4.605725 3.449696 2.170575 2.786940 4.227603 19 H 4.789703 4.543174 3.367460 2.113866 2.681154 6 7 8 9 10 6 C 0.000000 7 H 4.890410 0.000000 8 H 2.184150 4.804180 0.000000 9 H 3.433493 2.495146 2.485041 0.000000 10 C 4.244397 1.077845 4.617226 2.691511 0.000000 11 C 3.701111 3.989846 5.330250 4.674093 2.923597 12 H 2.129443 5.585602 4.303839 4.995955 4.646262 13 H 1.087561 5.954925 2.476721 4.307361 5.331019 14 H 4.535627 4.099395 6.054276 5.154283 3.053418 15 S 5.340197 2.844060 6.103028 4.506854 2.422229 16 O 5.195044 3.510341 6.392883 5.073166 2.708174 17 O 4.999767 3.314999 5.595731 4.288144 3.051005 18 H 4.930507 1.793799 5.553707 3.712974 1.077166 19 H 4.009124 4.907252 5.851184 5.478931 3.874757 11 12 13 14 15 11 C 0.000000 12 H 2.642307 0.000000 13 H 4.586478 2.481094 0.000000 14 H 1.074822 3.490767 5.428594 0.000000 15 S 3.075631 5.126922 6.349692 3.360407 0.000000 16 O 2.037463 4.473189 6.171404 2.112620 1.463317 17 O 3.664831 5.048305 5.916794 4.277900 1.425259 18 H 2.761717 4.942667 6.006652 2.522357 2.442165 19 H 1.088209 2.489454 4.739231 1.829929 3.472811 16 17 18 19 16 O 0.000000 17 O 2.580073 0.000000 18 H 2.313247 3.491753 0.000000 19 H 2.386122 3.866910 3.741298 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 2.834931 -0.971896 0.222245 2 6 0 1.699664 -1.408698 -0.377184 3 6 0 0.596475 -0.490037 -0.696688 4 6 0 0.731127 0.896790 -0.314389 5 6 0 1.955530 1.286600 0.396945 6 6 0 2.974452 0.415387 0.610775 7 1 0 -0.742510 -2.004892 -1.448971 8 1 0 3.666130 -1.648124 0.426332 9 1 0 1.582784 -2.453324 -0.663051 10 6 0 -0.558067 -0.952980 -1.303326 11 6 0 -0.272698 1.831919 -0.460520 12 1 0 2.044188 2.328374 0.708821 13 1 0 3.905312 0.729530 1.077255 14 1 0 -0.729772 2.094158 -1.397300 15 16 0 -2.298075 -0.362701 0.275007 16 8 0 -2.116863 0.992759 -0.245752 17 8 0 -1.772839 -0.880742 1.494484 18 1 0 -1.199196 -0.331418 -1.905739 19 1 0 -0.408600 2.550258 0.345532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8668306 0.7069422 0.6233267 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 338.3469070390 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.016972 -0.012943 -0.000649 Ang= -2.45 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) = 0.173847042335E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0005 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 0.001525830 0.001484787 0.000394301 2 6 0.005939190 0.004727517 -0.000305931 3 6 0.003718294 -0.008661550 0.013145403 4 6 -0.013782844 -0.004023682 -0.010894859 5 6 0.007035853 -0.003048672 -0.003421027 6 6 0.002931431 -0.001153256 0.000582743 7 1 -0.002722477 -0.000574741 0.001734366 8 1 0.000442485 0.000756608 -0.000035214 9 1 0.001379692 0.000972803 0.000439482 10 6 -0.000950684 -0.000525796 -0.011267615 11 6 0.001539060 0.006092624 0.002212930 12 1 0.001133059 -0.000723366 0.000279275 13 1 0.000218767 -0.000460158 0.000176683 14 1 0.008674552 -0.006653715 0.001209280 15 16 -0.015430174 -0.002885745 0.010243752 16 8 -0.002991976 0.008605794 -0.009908460 17 8 0.003869854 -0.000609518 -0.004392598 18 1 -0.002400382 0.000953703 0.004974004 19 1 -0.000129530 0.005726361 0.004833485 ------------------------------------------------------------------- Cartesian Forces: Max 0.015430174 RMS 0.005452645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013981810 RMS 0.004842672 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.68D-02 DEPred=-2.23D-02 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 1.0091D+00 1.5606D+00 Trust test= 7.54D-01 RLast= 5.20D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.01232 0.01430 0.01621 0.01879 Eigenvalues --- 0.02055 0.02075 0.02086 0.02127 0.02129 Eigenvalues --- 0.02148 0.03838 0.04831 0.06028 0.07355 Eigenvalues --- 0.10868 0.11683 0.15271 0.15897 0.15970 Eigenvalues --- 0.15994 0.16000 0.16137 0.21614 0.21975 Eigenvalues --- 0.22583 0.22763 0.23915 0.24385 0.25610 Eigenvalues --- 0.29596 0.31624 0.32244 0.32470 0.32687 Eigenvalues --- 0.32992 0.34827 0.34937 0.34950 0.35007 Eigenvalues --- 0.38606 0.39049 0.41258 0.44304 0.45754 Eigenvalues --- 0.46103 0.49841 0.87595 1.833831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.65600311D-03 EMin= 6.73238984D-03 Quartic linear search produced a step of -0.08884. Iteration 1 RMS(Cart)= 0.10229530 RMS(Int)= 0.00645168 Iteration 2 RMS(Cart)= 0.00714553 RMS(Int)= 0.00246463 Iteration 3 RMS(Cart)= 0.00007406 RMS(Int)= 0.00246393 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00246393 Iteration 1 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56261 -0.00178 -0.00129 0.00090 -0.00037 2.56225 R2 2.73519 -0.00271 0.00157 -0.00616 -0.00459 2.73060 R3 2.06130 -0.00077 0.00001 -0.00092 -0.00091 2.06039 R4 2.77928 -0.01015 0.00261 -0.01634 -0.01368 2.76560 R5 2.05852 -0.00080 0.00007 -0.00127 -0.00120 2.05732 R6 2.73036 0.00690 0.00211 0.00102 0.00303 2.73339 R7 2.61527 -0.00788 -0.01436 -0.01220 -0.02653 2.58874 R8 2.77546 -0.00977 0.00386 -0.01417 -0.01035 2.76511 R9 2.60720 0.00736 -0.00578 0.02108 0.01512 2.62231 R10 2.56539 -0.00352 -0.00095 -0.00206 -0.00304 2.56235 R11 2.06181 -0.00082 0.00027 -0.00070 -0.00042 2.06139 R12 2.05519 -0.00042 -0.00013 0.00013 0.00000 2.05519 R13 2.03683 0.00011 -0.00266 -0.00255 -0.00521 2.03162 R14 4.57735 -0.00564 0.00000 0.00000 0.00000 4.57735 R15 2.03555 0.00195 -0.00213 -0.00446 -0.00659 2.02896 R16 2.03112 0.00462 -0.00196 0.00577 0.00381 2.03493 R17 3.85025 -0.01058 0.00000 0.00000 0.00000 3.85025 R18 2.05642 0.00136 -0.00094 0.00143 0.00049 2.05691 R19 2.76527 -0.00031 -0.01669 -0.02000 -0.03672 2.72855 R20 2.69335 0.00236 -0.00098 -0.00243 -0.00341 2.68994 A1 2.10375 0.00084 0.00065 -0.00076 -0.00011 2.10364 A2 2.11876 0.00000 -0.00065 0.00317 0.00249 2.12125 A3 2.06067 -0.00084 -0.00001 -0.00240 -0.00243 2.05824 A4 2.12092 0.00102 -0.00028 0.00547 0.00527 2.12618 A5 2.11147 0.00104 -0.00051 0.00519 0.00464 2.11612 A6 2.05049 -0.00209 0.00081 -0.01091 -0.01015 2.04034 A7 2.06254 -0.00336 0.00034 -0.00816 -0.00806 2.05447 A8 2.10836 -0.00745 0.00063 -0.01354 -0.01323 2.09513 A9 2.11158 0.01085 -0.00158 0.02414 0.02181 2.13340 A10 2.04946 0.00282 -0.00127 0.00826 0.00723 2.05670 A11 2.15885 0.00107 0.00112 0.00332 0.00391 2.16276 A12 2.06913 -0.00396 0.00047 -0.01185 -0.01102 2.05811 A13 2.13137 -0.00115 0.00024 -0.00192 -0.00178 2.12959 A14 2.04834 -0.00055 0.00126 -0.00586 -0.00456 2.04378 A15 2.10221 0.00177 -0.00144 0.00803 0.00663 2.10884 A16 2.09493 -0.00011 0.00041 -0.00219 -0.00184 2.09309 A17 2.06519 -0.00028 0.00005 -0.00111 -0.00103 2.06416 A18 2.12305 0.00040 -0.00046 0.00328 0.00285 2.12589 A19 2.12757 -0.00158 0.00152 -0.03885 -0.04908 2.07849 A20 2.15156 -0.00240 -0.00179 -0.00918 -0.02259 2.12897 A21 1.96679 0.00219 -0.00004 -0.02640 -0.04021 1.92659 A22 2.17377 -0.00096 0.00102 0.00437 0.00269 2.17646 A23 1.94790 -0.01398 0.00243 -0.06240 -0.06053 1.88737 A24 2.04860 0.00525 0.00100 0.02119 0.01946 2.06806 A25 1.37704 0.00733 -0.00287 -0.02148 -0.02426 1.35278 A26 2.01686 -0.00232 -0.00184 0.01105 0.00692 2.02378 A27 1.65165 0.00020 -0.00081 -0.02888 -0.02881 1.62283 A28 2.20873 0.00550 0.00213 0.01404 0.01617 2.22490 A29 2.13070 -0.01129 0.00165 -0.02319 -0.02212 2.10858 D1 0.03867 -0.00034 0.00056 -0.01377 -0.01303 0.02563 D2 -3.13022 -0.00135 0.00261 -0.02512 -0.02224 3.13073 D3 -3.10328 0.00038 -0.00087 -0.00047 -0.00133 -3.10461 D4 0.01102 -0.00063 0.00117 -0.01182 -0.01053 0.00049 D5 0.01975 0.00090 -0.00063 0.01112 0.01039 0.03014 D6 -3.12791 0.00048 -0.00017 0.00722 0.00692 -3.12099 D7 -3.12150 0.00020 0.00077 -0.00175 -0.00090 -3.12240 D8 0.01403 -0.00022 0.00122 -0.00565 -0.00438 0.00965 D9 -0.03507 -0.00126 -0.00176 0.00449 0.00267 -0.03240 D10 -3.13659 -0.00273 0.00634 -0.06502 -0.05792 3.08868 D11 3.13289 -0.00032 -0.00374 0.01523 0.01128 -3.13901 D12 0.03138 -0.00179 0.00437 -0.05428 -0.04930 -0.01792 D13 -0.02298 0.00224 0.00293 0.00700 0.00987 -0.01311 D14 -3.04773 0.00321 -0.00097 0.01045 0.00937 -3.03836 D15 3.07846 0.00327 -0.00502 0.07574 0.07101 -3.13372 D16 0.05371 0.00425 -0.00892 0.07919 0.07051 0.12422 D17 0.13616 -0.00203 0.00623 -0.15542 -0.14597 -0.00981 D18 -2.69419 0.00490 0.00747 0.15242 0.15684 -2.53735 D19 -2.96422 -0.00320 0.01441 -0.22612 -0.20865 3.11032 D20 0.48862 0.00373 0.01566 0.08172 0.09416 0.58278 D21 0.08186 -0.00186 -0.00314 -0.00991 -0.01289 0.06897 D22 -3.11359 -0.00041 -0.00172 -0.00442 -0.00615 -3.11974 D23 3.11281 -0.00247 0.00059 -0.01221 -0.01148 3.10133 D24 -0.08265 -0.00101 0.00200 -0.00672 -0.00473 -0.08738 D25 -1.03366 0.01136 0.00509 0.09961 0.10495 -0.92872 D26 0.55838 0.01062 0.00351 0.03038 0.03368 0.59206 D27 2.43692 0.00456 0.00475 -0.03567 -0.03162 2.40531 D28 2.22600 0.01192 0.00121 0.10182 0.10330 2.32931 D29 -2.46513 0.01117 -0.00036 0.03259 0.03203 -2.43310 D30 -0.58659 0.00511 0.00087 -0.03346 -0.03326 -0.61986 D31 -0.08119 0.00034 0.00193 0.00138 0.00319 -0.07799 D32 3.06668 0.00078 0.00146 0.00543 0.00681 3.07348 D33 3.11590 -0.00108 0.00042 -0.00384 -0.00345 3.11244 D34 -0.01943 -0.00064 -0.00005 0.00020 0.00016 -0.01927 D35 0.20671 -0.00023 -0.00680 -0.02399 -0.03096 0.17575 D36 2.35254 0.00095 -0.00668 -0.02812 -0.03434 2.31820 D37 -1.92068 -0.00147 -0.00836 -0.01164 -0.02088 -1.94156 D38 0.92442 0.01079 0.02295 -0.11509 -0.09214 0.83228 Item Value Threshold Converged? Maximum Force 0.014075 0.000450 NO RMS Force 0.004723 0.000300 NO Maximum Displacement 0.560880 0.001800 NO RMS Displacement 0.104181 0.001200 NO Predicted change in Energy=-4.206641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399948 1.205090 -0.318801 2 6 0 -0.245151 0.661975 0.139333 3 6 0 0.881491 1.492167 0.567430 4 6 0 0.742939 2.927078 0.448926 5 6 0 -0.506191 3.449473 -0.105898 6 6 0 -1.543825 2.638647 -0.429074 7 1 0 2.045431 -0.163606 1.174164 8 1 0 -2.248723 0.583196 -0.604475 9 1 0 -0.127683 -0.415980 0.236582 10 6 0 2.007942 0.906904 1.082413 11 6 0 1.767567 3.827577 0.703607 12 1 0 -0.589539 4.532194 -0.209359 13 1 0 -2.492763 3.035381 -0.782492 14 1 0 2.343679 3.859619 1.612811 15 16 0 3.536783 1.729331 -0.606802 16 8 0 3.525350 2.963714 0.142183 17 8 0 2.768120 1.409725 -1.761460 18 1 0 2.583472 1.369461 1.861894 19 1 0 1.899307 4.669371 0.026264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355882 0.000000 3 C 2.464301 1.463491 0.000000 4 C 2.854227 2.490554 1.446447 0.000000 5 C 2.425157 2.810414 2.492003 1.463233 0.000000 6 C 1.444973 2.432462 2.861746 2.466447 1.355937 7 H 3.996612 2.645605 2.112928 3.431440 4.604744 8 H 1.090312 2.138635 3.463788 3.943789 3.391245 9 H 2.134239 1.088689 2.183785 3.461085 3.899012 10 C 3.696759 2.454754 1.369903 2.466302 3.767971 11 C 4.237442 3.793478 2.501562 1.387669 2.442998 12 H 3.426129 3.901126 3.465414 2.187517 1.090841 13 H 2.181564 3.396259 3.948340 3.463796 2.139093 14 H 4.979196 4.370138 2.972481 2.187837 3.353198 15 S 4.972835 3.999874 2.913013 3.217876 4.422152 16 O 5.250127 4.417543 3.055532 2.799509 4.068271 17 O 4.415420 3.640322 2.998315 3.359989 4.197925 18 H 4.544236 3.386570 2.141829 2.794676 4.212442 19 H 4.796395 4.546505 3.379858 2.133405 2.700377 6 7 8 9 10 6 C 0.000000 7 H 4.827603 0.000000 8 H 2.180029 4.707550 0.000000 9 H 3.432099 2.380163 2.490892 0.000000 10 C 4.230671 1.075088 4.590160 2.650725 0.000000 11 C 3.696192 4.028420 5.326131 4.670960 2.954929 12 H 2.131773 5.559473 4.301580 4.989649 4.643093 13 H 1.087560 5.887038 2.470720 4.306276 5.316449 14 H 4.557714 4.058041 6.061474 5.126635 3.018703 15 S 5.164399 2.996528 5.897941 4.329199 2.422229 16 O 5.111608 3.610440 6.290015 4.977539 2.723423 17 O 4.677432 3.408157 5.214449 3.963716 2.986355 18 H 4.888143 1.764300 5.481906 3.630399 1.073678 19 H 4.023224 4.969577 5.856689 5.478478 3.909401 11 12 13 14 15 11 C 0.000000 12 H 2.624108 0.000000 13 H 4.581100 2.488210 0.000000 14 H 1.076840 3.518015 5.459672 0.000000 15 S 3.041370 5.004051 6.171876 3.299743 0.000000 16 O 2.037463 4.417695 6.089158 2.088477 1.443888 17 O 3.594950 4.840734 5.592676 4.191400 1.423455 18 H 2.837193 4.935683 5.961227 2.514046 2.670725 19 H 1.088470 2.503735 4.755448 1.835837 3.424316 16 17 18 19 16 O 0.000000 17 O 2.571408 0.000000 18 H 2.527090 3.628280 0.000000 19 H 2.359390 3.817865 3.837581 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 2.743633 -0.958033 0.216691 2 6 0 1.608670 -1.385335 -0.389682 3 6 0 0.515559 -0.468350 -0.715339 4 6 0 0.663659 0.918221 -0.331024 5 6 0 1.887475 1.305702 0.371245 6 6 0 2.897469 0.428588 0.592943 7 1 0 -0.633096 -1.962580 -1.670501 8 1 0 3.569133 -1.638702 0.426497 9 1 0 1.484484 -2.425211 -0.687138 10 6 0 -0.588564 -0.927384 -1.383793 11 6 0 -0.335968 1.870835 -0.468495 12 1 0 1.977316 2.349840 0.673965 13 1 0 3.830773 0.735159 1.059573 14 1 0 -0.862835 2.078833 -1.384318 15 16 0 -2.195262 -0.393169 0.348353 16 8 0 -2.130493 0.955935 -0.162074 17 8 0 -1.492304 -0.932324 1.462528 18 1 0 -1.116902 -0.319583 -2.093879 19 1 0 -0.493915 2.578586 0.343236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8305617 0.7561914 0.6625599 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 341.0353865143 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.007319 -0.011164 -0.008011 Ang= -1.78 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) = 0.170089760267E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0005 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 0.000445784 0.000244128 0.000878575 2 6 0.001613741 0.001383291 -0.003068099 3 6 -0.012528283 0.005159541 0.011990675 4 6 -0.005147201 0.004155895 -0.009538082 5 6 0.006586972 -0.000889088 -0.003768109 6 6 0.000661791 -0.000602527 -0.000992645 7 1 0.005607890 -0.004216187 -0.004479309 8 1 0.000359136 0.000231052 -0.000077691 9 1 0.000394066 -0.000088479 -0.000694229 10 6 0.001644884 -0.005302019 0.004456673 11 6 0.002638258 -0.006033235 -0.001151405 12 1 0.000310248 -0.000465109 0.000043636 13 1 0.000209836 -0.000225446 0.000204757 14 1 0.004971690 -0.004401439 0.001416553 15 16 -0.012957720 -0.019992455 0.011877348 16 8 -0.002823731 0.020974890 -0.002431638 17 8 0.003750765 -0.000620237 -0.008560073 18 1 0.007615308 0.004843490 -0.002725297 19 1 -0.003353434 0.005843934 0.006618360 ------------------------------------------------------------------- Cartesian Forces: Max 0.020974890 RMS 0.006180852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016555332 RMS 0.004150710 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.76D-04 DEPred=-4.21D-03 R= 8.93D-02 Trust test= 8.93D-02 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00695 0.01342 0.01627 0.01909 0.02053 Eigenvalues --- 0.02077 0.02086 0.02127 0.02129 0.02149 Eigenvalues --- 0.02956 0.04197 0.04877 0.06935 0.09993 Eigenvalues --- 0.10709 0.11632 0.15257 0.15763 0.15969 Eigenvalues --- 0.15997 0.16000 0.16147 0.21193 0.21977 Eigenvalues --- 0.22582 0.22714 0.23831 0.24365 0.25267 Eigenvalues --- 0.30399 0.31642 0.32246 0.32510 0.32666 Eigenvalues --- 0.33000 0.34821 0.34932 0.34952 0.35006 Eigenvalues --- 0.37229 0.39362 0.41247 0.44269 0.45772 Eigenvalues --- 0.46095 0.47256 0.87598 1.846311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64928467D-03 EMin= 6.94507468D-03 Quartic linear search produced a step of -0.47150. Iteration 1 RMS(Cart)= 0.03693617 RMS(Int)= 0.00187815 Iteration 2 RMS(Cart)= 0.00217799 RMS(Int)= 0.00029230 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00029226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029226 Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56225 -0.00066 0.00017 -0.00353 -0.00339 2.55886 R2 2.73060 -0.00006 0.00216 0.00287 0.00498 2.73559 R3 2.06039 -0.00039 0.00043 -0.00085 -0.00042 2.05997 R4 2.76560 -0.00211 0.00645 -0.00595 0.00051 2.76611 R5 2.05732 0.00007 0.00056 -0.00064 -0.00007 2.05725 R6 2.73339 0.00200 -0.00143 0.00469 0.00338 2.73677 R7 2.58874 0.01213 0.01251 -0.02781 -0.01534 2.57340 R8 2.76511 -0.00585 0.00488 -0.00723 -0.00232 2.76279 R9 2.62231 -0.00175 -0.00713 -0.01031 -0.01732 2.60500 R10 2.56235 -0.00014 0.00144 -0.00452 -0.00311 2.55924 R11 2.06139 -0.00049 0.00020 -0.00049 -0.00029 2.06110 R12 2.05519 -0.00033 0.00000 -0.00014 -0.00014 2.05505 R13 2.03162 0.00401 0.00246 0.00354 0.00599 2.03761 R14 4.57735 -0.00951 0.00000 0.00000 0.00000 4.57735 R15 2.02896 0.00419 0.00311 0.00242 0.00552 2.03448 R16 2.03493 0.00372 -0.00180 0.00477 0.00297 2.03790 R17 3.85025 -0.00514 0.00000 0.00000 0.00000 3.85025 R18 2.05691 0.00000 -0.00023 -0.00018 -0.00041 2.05650 R19 2.72855 0.01656 0.01731 -0.01150 0.00584 2.73439 R20 2.68994 0.00506 0.00161 -0.00432 -0.00271 2.68723 A1 2.10364 0.00055 0.00005 0.00099 0.00101 2.10465 A2 2.12125 -0.00026 -0.00117 0.00264 0.00147 2.12272 A3 2.05824 -0.00029 0.00115 -0.00357 -0.00242 2.05582 A4 2.12618 -0.00056 -0.00248 -0.00029 -0.00274 2.12345 A5 2.11612 0.00041 -0.00219 0.00499 0.00279 2.11890 A6 2.04034 0.00016 0.00478 -0.00474 0.00003 2.04037 A7 2.05447 -0.00143 0.00380 -0.00277 0.00091 2.05539 A8 2.09513 0.00160 0.00624 -0.00043 0.00551 2.10063 A9 2.13340 -0.00011 -0.01029 0.00365 -0.00668 2.12671 A10 2.05670 0.00259 -0.00341 0.00383 0.00036 2.05706 A11 2.16276 -0.00428 -0.00184 -0.01185 -0.01341 2.14935 A12 2.05811 0.00171 0.00520 0.00642 0.01128 2.06939 A13 2.12959 -0.00134 0.00084 -0.00231 -0.00139 2.12820 A14 2.04378 0.00040 0.00215 -0.00644 -0.00432 2.03946 A15 2.10884 0.00095 -0.00313 0.00891 0.00576 2.11459 A16 2.09309 0.00017 0.00087 -0.00012 0.00072 2.09382 A17 2.06416 -0.00020 0.00048 -0.00352 -0.00303 2.06113 A18 2.12589 0.00004 -0.00134 0.00354 0.00220 2.12809 A19 2.07849 0.00598 0.02314 0.01068 0.03476 2.11326 A20 2.12897 0.00180 0.01065 0.01730 0.02890 2.15786 A21 1.92659 -0.00056 0.01896 -0.00615 0.01383 1.94042 A22 2.17646 -0.00227 -0.00127 -0.00229 -0.00248 2.17397 A23 1.88737 -0.00396 0.02854 -0.02564 0.00334 1.89072 A24 2.06806 0.00323 -0.00918 0.00837 0.00018 2.06824 A25 1.35278 0.00163 0.01144 -0.01133 0.00011 1.35289 A26 2.02378 -0.00112 -0.00326 -0.00252 -0.00494 2.01884 A27 1.62283 0.00281 0.01359 0.01795 0.03100 1.65383 A28 2.22490 0.00652 -0.00762 0.02194 0.01432 2.23922 A29 2.10858 0.00406 0.01043 0.01423 0.02504 2.13362 D1 0.02563 0.00072 0.00615 0.00901 0.01512 0.04075 D2 3.13073 0.00113 0.01049 0.00757 0.01798 -3.13448 D3 -3.10461 0.00010 0.00063 0.00278 0.00339 -3.10121 D4 0.00049 0.00051 0.00497 0.00133 0.00626 0.00675 D5 0.03014 -0.00002 -0.00490 0.00555 0.00069 0.03083 D6 -3.12099 -0.00020 -0.00326 -0.00495 -0.00817 -3.12916 D7 -3.12240 0.00058 0.00043 0.01160 0.01200 -3.11040 D8 0.00965 0.00040 0.00206 0.00110 0.00314 0.01279 D9 -0.03240 -0.00127 -0.00126 -0.01964 -0.02091 -0.05331 D10 3.08868 0.00235 0.02731 0.00427 0.03133 3.12001 D11 -3.13901 -0.00168 -0.00532 -0.01845 -0.02371 3.12047 D12 -0.01792 0.00195 0.02325 0.00546 0.02853 0.01061 D13 -0.01311 0.00109 -0.00465 0.01588 0.01129 -0.00182 D14 -3.03836 0.00072 -0.00442 0.03186 0.02738 -3.01099 D15 -3.13372 -0.00264 -0.03348 -0.00853 -0.04193 3.10754 D16 0.12422 -0.00301 -0.03325 0.00745 -0.02584 0.09837 D17 -0.00981 0.00407 0.06883 -0.02243 0.04623 0.03641 D18 -2.53735 -0.00922 -0.07395 -0.06096 -0.13476 -2.67211 D19 3.11032 0.00784 0.09838 0.00251 0.10074 -3.07213 D20 0.58278 -0.00544 -0.04440 -0.03602 -0.08025 0.50254 D21 0.06897 -0.00051 0.00608 -0.00234 0.00370 0.07267 D22 -3.11974 -0.00016 0.00290 0.00202 0.00493 -3.11481 D23 3.10133 -0.00057 0.00541 -0.01859 -0.01328 3.08805 D24 -0.08738 -0.00023 0.00223 -0.01423 -0.01205 -0.09943 D25 -0.92872 0.00548 -0.04948 0.03902 -0.01055 -0.93926 D26 0.59206 0.00417 -0.01588 0.00681 -0.00889 0.58317 D27 2.40531 0.00663 0.01491 0.01644 0.03174 2.43705 D28 2.32931 0.00505 -0.04871 0.05517 0.00634 2.33565 D29 -2.43310 0.00375 -0.01510 0.02296 0.00799 -2.42510 D30 -0.61986 0.00620 0.01568 0.03260 0.04862 -0.57123 D31 -0.07799 -0.00002 -0.00151 -0.00864 -0.01013 -0.08812 D32 3.07348 0.00017 -0.00321 0.00229 -0.00089 3.07260 D33 3.11244 -0.00036 0.00163 -0.01274 -0.01114 3.10131 D34 -0.01927 -0.00017 -0.00008 -0.00181 -0.00190 -0.02116 D35 0.17575 0.00074 0.01460 0.02840 0.04324 0.21899 D36 2.31820 -0.00104 0.01619 0.02454 0.04047 2.35868 D37 -1.94156 -0.00289 0.00984 0.01855 0.02880 -1.91276 D38 0.83228 0.01601 0.04344 -0.02366 0.01978 0.85206 Item Value Threshold Converged? Maximum Force 0.016576 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.127757 0.001800 NO RMS Displacement 0.037160 0.001200 NO Predicted change in Energy=-2.336557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409587 1.208708 -0.310584 2 6 0 -0.261023 0.666189 0.158492 3 6 0 0.855928 1.499800 0.605835 4 6 0 0.723352 2.935459 0.469108 5 6 0 -0.515160 3.455319 -0.108202 6 6 0 -1.550415 2.644348 -0.431753 7 1 0 2.099613 -0.145712 1.133758 8 1 0 -2.254775 0.588168 -0.608718 9 1 0 -0.138338 -0.411740 0.248923 10 6 0 1.989451 0.926253 1.096378 11 6 0 1.756917 3.814486 0.712693 12 1 0 -0.587105 4.537087 -0.227378 13 1 0 -2.494570 3.036863 -0.802062 14 1 0 2.328150 3.848880 1.626737 15 16 0 3.536246 1.694052 -0.602181 16 8 0 3.503802 2.914470 0.174528 17 8 0 2.835726 1.394720 -1.802936 18 1 0 2.646122 1.409472 1.799479 19 1 0 1.883925 4.664497 0.045128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354089 0.000000 3 C 2.461120 1.463763 0.000000 4 C 2.852896 2.493003 1.448236 0.000000 5 C 2.426565 2.813354 2.492746 1.462003 0.000000 6 C 1.447611 2.433934 2.859556 2.462988 1.354294 7 H 4.029275 2.680099 2.129124 3.439400 4.620274 8 H 1.090091 2.137696 3.461601 3.942173 3.390771 9 H 2.134238 1.088650 2.184018 3.463341 3.901753 10 C 3.689550 2.451917 1.361787 2.456294 3.757694 11 C 4.226573 3.780343 2.486156 1.378506 2.442377 12 H 3.429505 3.903726 3.464347 2.183484 1.090688 13 H 2.181946 3.395805 3.945956 3.461384 2.138834 14 H 4.969346 4.357647 2.954295 2.179408 3.354001 15 S 4.978137 4.006791 2.946378 3.255937 4.445218 16 O 5.223633 4.385081 3.032912 2.796090 4.065035 17 O 4.503820 3.737354 3.119747 3.463840 4.283296 18 H 4.576183 3.420059 2.153542 2.792055 4.221190 19 H 4.787090 4.538736 3.374386 2.125150 2.690953 6 7 8 9 10 6 C 0.000000 7 H 4.853655 0.000000 8 H 2.180669 4.747157 0.000000 9 H 3.434669 2.421184 2.492924 0.000000 10 C 4.221099 1.078259 4.586404 2.652525 0.000000 11 C 3.690179 3.997237 5.314972 4.654896 2.922871 12 H 2.133588 5.567742 4.303546 4.991908 4.629156 13 H 1.087486 5.914618 2.467993 4.306885 5.307089 14 H 4.553191 4.031380 6.052496 5.112223 2.989606 15 S 5.177473 2.908974 5.895672 4.319873 2.422229 16 O 5.097612 3.500940 6.259901 4.932990 2.663845 17 O 4.762346 3.396905 5.290547 4.039614 3.056414 18 H 4.910625 1.777767 5.522024 3.670730 1.076601 19 H 4.012868 4.936573 5.845752 5.468022 3.884679 11 12 13 14 15 11 C 0.000000 12 H 2.626847 0.000000 13 H 4.579773 2.493864 0.000000 14 H 1.078410 3.522795 5.460501 0.000000 15 S 3.064497 5.022483 6.181734 3.327289 0.000000 16 O 2.037463 4.419268 6.078584 2.089065 1.446979 17 O 3.653421 4.906386 5.666607 4.247728 1.422020 18 H 2.784938 4.933952 5.986914 2.466101 2.577067 19 H 1.088252 2.489273 4.747435 1.834136 3.460162 16 17 18 19 16 O 0.000000 17 O 2.581924 0.000000 18 H 2.375099 3.607432 0.000000 19 H 2.388167 3.874624 3.775431 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 2.734241 -0.994489 0.204034 2 6 0 1.600870 -1.388467 -0.423508 3 6 0 0.534518 -0.440612 -0.750717 4 6 0 0.697185 0.932706 -0.320690 5 6 0 1.913412 1.279467 0.412797 6 6 0 2.906050 0.381607 0.619267 7 1 0 -0.719798 -1.899173 -1.663108 8 1 0 3.543767 -1.693625 0.414214 9 1 0 1.454928 -2.421156 -0.735620 10 6 0 -0.583421 -0.861249 -1.404734 11 6 0 -0.296606 1.881157 -0.435137 12 1 0 2.007147 2.312091 0.751176 13 1 0 3.837180 0.656188 1.109398 14 1 0 -0.812519 2.119096 -1.351754 15 16 0 -2.205456 -0.390346 0.331482 16 8 0 -2.095268 0.958538 -0.180493 17 8 0 -1.584290 -0.949869 1.481799 18 1 0 -1.184900 -0.222781 -2.028955 19 1 0 -0.439536 2.584823 0.382615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8203755 0.7479206 0.6591060 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 340.6566107935 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.010665 0.003090 0.006116 Ang= -1.45 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) = 0.144737666618E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0004 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 -0.000420638 0.001033762 0.000042388 2 6 0.001041240 0.000692119 -0.001327127 3 6 -0.012507036 0.003949151 0.008157426 4 6 -0.007210427 -0.000107161 -0.009682341 5 6 0.005564350 -0.000092456 -0.003743799 6 6 -0.000048638 -0.001614810 -0.001431727 7 1 0.001027156 -0.001867156 -0.001195267 8 1 0.000272661 0.000181031 -0.000056368 9 1 0.000165821 -0.000057981 -0.000238549 10 6 0.010604767 -0.011553226 0.002463113 11 6 0.002303923 0.001993276 0.002931370 12 1 -0.000249530 -0.000360929 0.000045551 13 1 0.000138861 -0.000117616 0.000348713 14 1 0.005880554 -0.004935649 0.000262161 15 16 -0.011232324 -0.012463428 0.010657550 16 8 0.001290542 0.017408284 -0.007259846 17 8 0.002944736 -0.000546572 -0.006284649 18 1 0.002328430 0.003129661 0.000278202 19 1 -0.001894446 0.005329699 0.006033197 ------------------------------------------------------------------- Cartesian Forces: Max 0.017408284 RMS 0.005394278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015968958 RMS 0.003556194 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.54D-03 DEPred=-2.34D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2282D-01 Trust test= 1.09D+00 RLast= 2.41D-01 DXMaxT set to 7.23D-01 ITU= 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00836 0.01334 0.01654 0.01870 0.02055 Eigenvalues --- 0.02078 0.02086 0.02127 0.02130 0.02150 Eigenvalues --- 0.03099 0.03821 0.04370 0.06275 0.08032 Eigenvalues --- 0.10596 0.11648 0.15135 0.15893 0.15976 Eigenvalues --- 0.15999 0.16010 0.16197 0.20785 0.21970 Eigenvalues --- 0.22422 0.22681 0.23897 0.24410 0.25475 Eigenvalues --- 0.31373 0.32215 0.32339 0.32649 0.32778 Eigenvalues --- 0.34816 0.34917 0.34949 0.35004 0.35853 Eigenvalues --- 0.37384 0.40614 0.41340 0.44270 0.45757 Eigenvalues --- 0.46914 0.47271 0.87465 1.444621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.73283483D-03 EMin= 8.35664879D-03 Quartic linear search produced a step of 0.15728. Iteration 1 RMS(Cart)= 0.05992268 RMS(Int)= 0.00274757 Iteration 2 RMS(Cart)= 0.00277269 RMS(Int)= 0.00043946 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00043944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043944 Iteration 1 RMS(Cart)= 0.00009582 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 0.00008 -0.00053 -0.00422 -0.00470 2.55416 R2 2.73559 -0.00132 0.00078 0.00451 0.00536 2.74094 R3 2.05997 -0.00030 -0.00007 -0.00091 -0.00098 2.05899 R4 2.76611 -0.00061 0.00008 0.00900 0.00907 2.77518 R5 2.05725 0.00006 -0.00001 0.00008 0.00007 2.05732 R6 2.73677 0.00797 0.00053 0.03339 0.03370 2.77047 R7 2.57340 0.01597 -0.00241 -0.00084 -0.00316 2.57025 R8 2.76279 -0.00301 -0.00037 0.01047 0.01005 2.77284 R9 2.60500 0.00699 -0.00272 0.00957 0.00655 2.61155 R10 2.55924 0.00044 -0.00049 -0.00330 -0.00379 2.55546 R11 2.06110 -0.00035 -0.00005 0.00125 0.00120 2.06230 R12 2.05505 -0.00028 -0.00002 0.00000 -0.00002 2.05503 R13 2.03761 0.00192 0.00094 0.00698 0.00792 2.04553 R14 4.57735 -0.00373 0.00000 0.00000 0.00000 4.57735 R15 2.03448 0.00301 0.00087 0.00752 0.00839 2.04287 R16 2.03790 0.00318 0.00047 0.00706 0.00752 2.04542 R17 3.85025 -0.00497 0.00000 0.00000 0.00000 3.85025 R18 2.05650 0.00024 -0.00006 0.00178 0.00172 2.05821 R19 2.73439 0.00890 0.00092 -0.03000 -0.02912 2.70527 R20 2.68723 0.00397 -0.00043 -0.00640 -0.00682 2.68041 A1 2.10465 0.00066 0.00016 0.00140 0.00155 2.10620 A2 2.12272 -0.00031 0.00023 0.00211 0.00232 2.12504 A3 2.05582 -0.00035 -0.00038 -0.00351 -0.00391 2.05191 A4 2.12345 0.00097 -0.00043 0.00485 0.00435 2.12780 A5 2.11890 -0.00042 0.00044 -0.00240 -0.00195 2.11695 A6 2.04037 -0.00055 0.00001 -0.00217 -0.00215 2.03822 A7 2.05539 -0.00272 0.00014 -0.00500 -0.00496 2.05042 A8 2.10063 -0.00345 0.00087 -0.01033 -0.00932 2.09131 A9 2.12671 0.00612 -0.00105 0.01485 0.01329 2.14000 A10 2.05706 0.00064 0.00006 -0.00898 -0.00875 2.04830 A11 2.14935 0.00251 -0.00211 0.01243 0.00949 2.15883 A12 2.06939 -0.00314 0.00177 -0.00382 -0.00145 2.06794 A13 2.12820 0.00010 -0.00022 0.00642 0.00603 2.13423 A14 2.03946 0.00021 -0.00068 -0.00584 -0.00647 2.03300 A15 2.11459 -0.00029 0.00091 -0.00014 0.00083 2.11542 A16 2.09382 0.00036 0.00011 0.00203 0.00210 2.09592 A17 2.06113 -0.00021 -0.00048 -0.00477 -0.00523 2.05589 A18 2.12809 -0.00015 0.00035 0.00275 0.00311 2.13120 A19 2.11326 0.00140 0.00547 0.01986 0.02357 2.13683 A20 2.15786 -0.00143 0.00454 0.01872 0.02152 2.17938 A21 1.94042 0.00095 0.00218 -0.02101 -0.02068 1.91973 A22 2.17397 0.00005 -0.00039 -0.01310 -0.01339 2.16058 A23 1.89072 -0.00613 0.00053 0.00630 0.00517 1.89589 A24 2.06824 0.00196 0.00003 0.02561 0.02533 2.09356 A25 1.35289 0.00196 0.00002 -0.02658 -0.02647 1.32642 A26 2.01884 -0.00165 -0.00078 -0.01446 -0.01518 2.00366 A27 1.65383 0.00246 0.00488 0.02220 0.02739 1.68122 A28 2.23922 0.00493 0.00225 0.03227 0.03452 2.27375 A29 2.13362 -0.00630 0.00394 0.04398 0.04699 2.18060 D1 0.04075 0.00014 0.00238 0.00021 0.00261 0.04336 D2 -3.13448 0.00033 0.00283 0.01054 0.01338 -3.12109 D3 -3.10121 0.00000 0.00053 -0.00738 -0.00683 -3.10804 D4 0.00675 0.00019 0.00098 0.00295 0.00394 0.01068 D5 0.03083 0.00003 0.00011 -0.00082 -0.00067 0.03016 D6 -3.12916 0.00015 -0.00129 -0.00044 -0.00169 -3.13085 D7 -3.11040 0.00016 0.00189 0.00649 0.00839 -3.10202 D8 0.01279 0.00029 0.00049 0.00686 0.00737 0.02016 D9 -0.05331 -0.00050 -0.00329 -0.00919 -0.01247 -0.06578 D10 3.12001 0.00086 0.00493 0.00718 0.01209 3.13210 D11 3.12047 -0.00068 -0.00373 -0.01907 -0.02278 3.09770 D12 0.01061 0.00068 0.00449 -0.00270 0.00179 0.01239 D13 -0.00182 0.00078 0.00178 0.01858 0.02019 0.01836 D14 -3.01099 0.00097 0.00431 0.02231 0.02656 -2.98443 D15 3.10754 -0.00079 -0.00659 0.00145 -0.00556 3.10198 D16 0.09837 -0.00060 -0.00406 0.00518 0.00081 0.09918 D17 0.03641 0.00035 0.00727 0.08481 0.09222 0.12863 D18 -2.67211 -0.00253 -0.02120 0.03907 0.01753 -2.65458 D19 -3.07213 0.00194 0.01584 0.10226 0.11845 -2.95367 D20 0.50254 -0.00094 -0.01262 0.05652 0.04377 0.54630 D21 0.07267 -0.00075 0.00058 -0.02020 -0.01952 0.05315 D22 -3.11481 -0.00039 0.00078 -0.00946 -0.00859 -3.12340 D23 3.08805 -0.00051 -0.00209 -0.02247 -0.02466 3.06339 D24 -0.09943 -0.00014 -0.00189 -0.01173 -0.01373 -0.11315 D25 -0.93926 0.00658 -0.00166 0.02401 0.02230 -0.91696 D26 0.58317 0.00491 -0.00140 -0.00888 -0.01110 0.57208 D27 2.43705 0.00490 0.00499 0.03579 0.04047 2.47752 D28 2.33565 0.00650 0.00100 0.02813 0.02925 2.36489 D29 -2.42510 0.00483 0.00126 -0.00476 -0.00415 -2.42925 D30 -0.57123 0.00482 0.00765 0.03991 0.04742 -0.52381 D31 -0.08812 0.00030 -0.00159 0.01082 0.00925 -0.07887 D32 3.07260 0.00017 -0.00014 0.01051 0.01041 3.08301 D33 3.10131 -0.00009 -0.00175 -0.00024 -0.00201 3.09930 D34 -0.02116 -0.00022 -0.00030 -0.00055 -0.00085 -0.02201 D35 0.21899 -0.00329 0.00680 -0.07532 -0.06875 0.15025 D36 2.35868 -0.00243 0.00637 -0.09615 -0.08979 2.26889 D37 -1.91276 -0.00465 0.00453 -0.11520 -0.11123 -2.02399 D38 0.85206 0.01142 0.00311 0.06916 0.07227 0.92433 Item Value Threshold Converged? Maximum Force 0.015964 0.000450 NO RMS Force 0.003534 0.000300 NO Maximum Displacement 0.274984 0.001800 NO RMS Displacement 0.060346 0.001200 NO Predicted change in Energy=-1.534776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428270 1.214847 -0.300427 2 6 0 -0.279323 0.672554 0.160729 3 6 0 0.843647 1.502907 0.614750 4 6 0 0.711245 2.956072 0.472807 5 6 0 -0.543669 3.467048 -0.090339 6 6 0 -1.574208 2.653456 -0.413982 7 1 0 2.138206 -0.156799 1.027325 8 1 0 -2.271260 0.596710 -0.607740 9 1 0 -0.152041 -0.406295 0.232280 10 6 0 1.976422 0.912128 1.081353 11 6 0 1.747492 3.844880 0.687418 12 1 0 -0.620029 4.549541 -0.205954 13 1 0 -2.522276 3.039567 -0.780976 14 1 0 2.346275 3.865137 1.588873 15 16 0 3.595678 1.695991 -0.540609 16 8 0 3.494796 2.952036 0.138773 17 8 0 2.980628 1.249205 -1.738099 18 1 0 2.650750 1.352008 1.802768 19 1 0 1.854194 4.720326 0.048294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351601 0.000000 3 C 2.466198 1.468565 0.000000 4 C 2.864834 2.508599 1.466072 0.000000 5 C 2.428799 2.818175 2.505923 1.467324 0.000000 6 C 1.450444 2.435363 2.868462 2.470074 1.352290 7 H 4.045254 2.698751 2.144930 3.468958 4.644771 8 H 1.089572 2.136378 3.466745 3.953417 3.389855 9 H 2.130877 1.088686 2.186945 3.479745 3.906436 10 C 3.686853 2.448128 1.360117 2.479659 3.775095 11 C 4.240091 3.801188 2.511385 1.381972 2.448894 12 H 3.432545 3.909164 3.478201 2.184525 1.091324 13 H 2.181142 3.394171 3.954595 3.469092 2.138833 14 H 4.984042 4.373321 2.964276 2.178377 3.366007 15 S 5.052646 4.068775 2.990955 3.306776 4.524774 16 O 5.239017 4.409137 3.058614 2.803525 4.077614 17 O 4.637506 3.816458 3.188566 3.598833 4.478238 18 H 4.591366 3.426846 2.167897 2.846664 4.273355 19 H 4.815034 4.577007 3.419629 2.144560 2.709183 6 7 8 9 10 6 C 0.000000 7 H 4.874106 0.000000 8 H 2.180282 4.762835 0.000000 9 H 3.435446 2.437124 2.490530 0.000000 10 C 4.227910 1.082450 4.582066 2.643770 0.000000 11 C 3.696791 4.035050 5.327139 4.678447 2.967934 12 H 2.132808 5.592716 4.302658 4.997136 4.650751 13 H 1.087474 5.933532 2.461823 4.303333 5.313432 14 H 4.566156 4.066275 6.068719 5.130990 3.019044 15 S 5.259324 2.831161 5.969412 4.366046 2.422229 16 O 5.107787 3.506382 6.273137 4.958483 2.712036 17 O 4.946891 3.214669 5.411634 4.054219 3.011870 18 H 4.945505 1.772149 5.532378 3.662471 1.081041 19 H 4.029837 4.982521 5.869749 5.508273 3.947724 11 12 13 14 15 11 C 0.000000 12 H 2.626749 0.000000 13 H 4.586462 2.495840 0.000000 14 H 1.082392 3.533945 5.477275 0.000000 15 S 3.088943 5.101658 6.268359 3.286471 0.000000 16 O 2.037463 4.427487 6.087591 2.062921 1.431568 17 O 3.760491 5.119025 5.865444 4.279515 1.418410 18 H 2.876507 4.995715 6.023603 2.540526 2.550025 19 H 1.089160 2.493108 4.760896 1.829447 3.539234 16 17 18 19 16 O 0.000000 17 O 2.585857 0.000000 18 H 2.457922 3.557686 0.000000 19 H 2.413838 4.063095 3.880495 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 2.750889 -1.026911 0.217374 2 6 0 1.610298 -1.409684 -0.398548 3 6 0 0.552561 -0.449829 -0.739947 4 6 0 0.736759 0.940327 -0.312277 5 6 0 1.975548 1.267317 0.402928 6 6 0 2.949695 0.353696 0.615106 7 1 0 -0.782898 -1.929426 -1.532454 8 1 0 3.547155 -1.735956 0.441833 9 1 0 1.442593 -2.446699 -0.684402 10 6 0 -0.573600 -0.879936 -1.369779 11 6 0 -0.246537 1.907117 -0.403345 12 1 0 2.089953 2.302158 0.730043 13 1 0 3.889123 0.611987 1.098182 14 1 0 -0.788289 2.130935 -1.313281 15 16 0 -2.253872 -0.336553 0.288114 16 8 0 -2.059638 1.019151 -0.128692 17 8 0 -1.731645 -1.035900 1.406183 18 1 0 -1.184048 -0.275289 -2.025833 19 1 0 -0.355038 2.648545 0.387087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8235535 0.7330832 0.6361337 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 339.2373394779 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.004405 0.004958 0.008175 Ang= -1.21 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) = 0.132892320416E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0004 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 -0.001212669 0.003159738 -0.000906752 2 6 0.004443217 0.002236594 -0.000854878 3 6 -0.011627703 0.012180451 0.005123439 4 6 -0.003315889 -0.005126770 -0.008148331 5 6 0.009561257 -0.000514041 -0.002885392 6 6 -0.000334014 -0.003346646 -0.000993154 7 1 -0.003301875 -0.000412834 0.000656597 8 1 -0.000001086 -0.000081821 0.000200177 9 1 0.000322188 -0.000120086 0.000355833 10 6 0.014970447 -0.009589062 0.002940397 11 6 -0.005164840 -0.002636953 0.006478092 12 1 -0.000355650 -0.000656726 0.000287005 13 1 0.000131688 0.000167287 0.000498836 14 1 0.004931075 -0.004835899 -0.001172764 15 16 -0.009683319 -0.018773178 0.005005292 16 8 0.001764310 0.023094048 -0.003368882 17 8 0.002555227 -0.001052364 -0.007664557 18 1 -0.000988549 0.004072415 -0.000967039 19 1 -0.002693814 0.002235847 0.005416083 ------------------------------------------------------------------- Cartesian Forces: Max 0.023094048 RMS 0.006171777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018451184 RMS 0.003983502 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.18D-03 DEPred=-1.53D-03 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.2156D+00 8.2073D-01 Trust test= 7.72D-01 RLast= 2.74D-01 DXMaxT set to 8.21D-01 ITU= 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01220 0.01641 0.01942 0.02054 Eigenvalues --- 0.02074 0.02086 0.02121 0.02131 0.02150 Eigenvalues --- 0.02461 0.03357 0.04245 0.06227 0.08157 Eigenvalues --- 0.10724 0.11953 0.15367 0.15974 0.15993 Eigenvalues --- 0.15998 0.16194 0.16471 0.19788 0.21969 Eigenvalues --- 0.22313 0.22596 0.23933 0.24645 0.25527 Eigenvalues --- 0.31523 0.32234 0.32519 0.32653 0.33728 Eigenvalues --- 0.34798 0.34932 0.34948 0.35002 0.35718 Eigenvalues --- 0.38222 0.41225 0.41936 0.44171 0.45786 Eigenvalues --- 0.47620 0.55478 0.82945 1.058861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83714133D-03 EMin= 8.58335478D-03 Quartic linear search produced a step of -0.13096. Iteration 1 RMS(Cart)= 0.09248162 RMS(Int)= 0.00376935 Iteration 2 RMS(Cart)= 0.00489757 RMS(Int)= 0.00058072 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00058064 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058064 Iteration 1 RMS(Cart)= 0.00018666 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00002711 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55416 0.00125 0.00062 -0.00418 -0.00347 2.55068 R2 2.74094 -0.00290 -0.00070 0.00941 0.00885 2.74979 R3 2.05899 -0.00001 0.00013 -0.00142 -0.00129 2.05770 R4 2.77518 -0.00373 -0.00119 0.00024 -0.00099 2.77420 R5 2.05732 0.00018 -0.00001 0.00142 0.00141 2.05873 R6 2.77047 -0.00637 -0.00441 0.01665 0.01183 2.78230 R7 2.57025 0.01169 0.00041 -0.02996 -0.02945 2.54080 R8 2.77284 -0.00690 -0.00132 -0.01138 -0.01278 2.76006 R9 2.61155 -0.00454 -0.00086 -0.04044 -0.04178 2.56977 R10 2.55546 0.00049 0.00050 -0.00422 -0.00367 2.55179 R11 2.06230 -0.00066 -0.00016 0.00032 0.00016 2.06246 R12 2.05503 -0.00022 0.00000 0.00023 0.00023 2.05526 R13 2.04553 -0.00012 -0.00104 0.01308 0.01204 2.05757 R14 4.57735 -0.00367 0.00000 0.00000 0.00000 4.57735 R15 2.04287 0.00040 -0.00110 0.00954 0.00844 2.05131 R16 2.04542 0.00166 -0.00099 0.01589 0.01491 2.06033 R17 3.85025 -0.00217 0.00000 0.00000 0.00000 3.85025 R18 2.05821 -0.00164 -0.00022 -0.00842 -0.00864 2.04957 R19 2.70527 0.01845 0.00381 -0.01873 -0.01504 2.69023 R20 2.68041 0.00569 0.00089 -0.01475 -0.01386 2.66655 A1 2.10620 -0.00065 -0.00020 -0.00073 -0.00093 2.10528 A2 2.12504 0.00021 -0.00030 0.00933 0.00902 2.13406 A3 2.05191 0.00044 0.00051 -0.00859 -0.00808 2.04383 A4 2.12780 0.00024 -0.00057 0.00493 0.00420 2.13200 A5 2.11695 0.00029 0.00026 0.00499 0.00533 2.12228 A6 2.03822 -0.00054 0.00028 -0.00997 -0.00962 2.02860 A7 2.05042 -0.00134 0.00065 -0.01035 -0.00978 2.04065 A8 2.09131 -0.00132 0.00122 -0.00261 -0.00088 2.09042 A9 2.14000 0.00270 -0.00174 0.01313 0.01098 2.15098 A10 2.04830 0.00360 0.00115 0.00553 0.00682 2.05513 A11 2.15883 -0.00153 -0.00124 -0.02018 -0.02269 2.13615 A12 2.06794 -0.00200 0.00019 0.01412 0.01539 2.08333 A13 2.13423 -0.00081 -0.00079 0.00173 0.00067 2.13490 A14 2.03300 0.00071 0.00085 -0.01622 -0.01524 2.01776 A15 2.11542 0.00012 -0.00011 0.01457 0.01460 2.13002 A16 2.09592 -0.00102 -0.00027 -0.00154 -0.00186 2.09406 A17 2.05589 0.00077 0.00069 -0.00967 -0.00897 2.04692 A18 2.13120 0.00026 -0.00041 0.01127 0.01088 2.14209 A19 2.13683 -0.00134 -0.00309 0.02249 0.01850 2.15533 A20 2.17938 -0.00366 -0.00282 0.03137 0.02766 2.20704 A21 1.91973 0.00441 0.00271 -0.02818 -0.02639 1.89334 A22 2.16058 -0.00093 0.00175 -0.00538 -0.00481 2.15577 A23 1.89589 -0.00608 -0.00068 -0.06668 -0.06932 1.82656 A24 2.09356 0.00186 -0.00332 0.01926 0.01659 2.11016 A25 1.32642 0.00477 0.00347 -0.03421 -0.03120 1.29522 A26 2.00366 -0.00047 0.00199 -0.00721 -0.00509 1.99857 A27 1.68122 -0.00042 -0.00359 0.07233 0.07077 1.75199 A28 2.27375 0.00372 -0.00452 0.08085 0.07633 2.35008 A29 2.18060 -0.00654 -0.00615 0.06333 0.05546 2.23607 D1 0.04336 -0.00027 -0.00034 0.00220 0.00206 0.04542 D2 -3.12109 -0.00085 -0.00175 -0.00067 -0.00215 -3.12325 D3 -3.10804 0.00035 0.00089 0.00399 0.00492 -3.10312 D4 0.01068 -0.00023 -0.00052 0.00112 0.00071 0.01140 D5 0.03016 0.00037 0.00009 0.00803 0.00806 0.03823 D6 -3.13085 0.00061 0.00022 0.01172 0.01179 -3.11906 D7 -3.10202 -0.00023 -0.00110 0.00622 0.00525 -3.09677 D8 0.02016 0.00002 -0.00096 0.00991 0.00898 0.02913 D9 -0.06578 -0.00053 0.00163 -0.02344 -0.02168 -0.08746 D10 3.13210 -0.00129 -0.00158 -0.02737 -0.02849 3.10361 D11 3.09770 0.00001 0.00298 -0.02087 -0.01786 3.07984 D12 0.01239 -0.00076 -0.00023 -0.02480 -0.02467 -0.01227 D13 0.01836 0.00115 -0.00264 0.03407 0.03120 0.04956 D14 -2.98443 0.00065 -0.00348 0.03737 0.03377 -2.95066 D15 3.10198 0.00179 0.00073 0.03754 0.03782 3.13980 D16 0.09918 0.00130 -0.00011 0.04085 0.04040 0.13958 D17 0.12863 -0.00200 -0.01208 -0.05847 -0.07057 0.05806 D18 -2.65458 -0.00069 -0.00230 -0.14747 -0.14996 -2.80455 D19 -2.95367 -0.00267 -0.01551 -0.06180 -0.07711 -3.03078 D20 0.54630 -0.00135 -0.00573 -0.15079 -0.15650 0.38980 D21 0.05315 -0.00108 0.00256 -0.02594 -0.02317 0.02997 D22 -3.12340 -0.00071 0.00113 -0.02295 -0.02170 3.13809 D23 3.06339 -0.00061 0.00323 -0.03186 -0.02878 3.03461 D24 -0.11315 -0.00023 0.00180 -0.02887 -0.02730 -0.14046 D25 -0.91696 0.00822 -0.00292 0.14657 0.14342 -0.77355 D26 0.57208 0.00994 0.00145 0.05981 0.06027 0.63235 D27 2.47752 0.00601 -0.00530 0.11475 0.10851 2.58603 D28 2.36489 0.00731 -0.00383 0.15059 0.14673 2.51163 D29 -2.42925 0.00902 0.00054 0.06384 0.06359 -2.36566 D30 -0.52381 0.00510 -0.00621 0.11877 0.11183 -0.41198 D31 -0.07887 0.00039 -0.00121 0.00463 0.00326 -0.07561 D32 3.08301 0.00013 -0.00136 0.00102 -0.00044 3.08257 D33 3.09930 -0.00001 0.00026 0.00212 0.00230 3.10160 D34 -0.02201 -0.00027 0.00011 -0.00149 -0.00140 -0.02341 D35 0.15025 -0.00041 0.00900 -0.07156 -0.06487 0.08537 D36 2.26889 0.00028 0.01176 -0.07980 -0.06682 2.20206 D37 -2.02399 -0.00006 0.01457 -0.10375 -0.08952 -2.11351 D38 0.92433 0.01157 -0.00946 -0.01339 -0.02285 0.90148 Item Value Threshold Converged? Maximum Force 0.018459 0.000450 NO RMS Force 0.004003 0.000300 NO Maximum Displacement 0.307966 0.001800 NO RMS Displacement 0.094249 0.001200 NO Predicted change in Energy=-2.887496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367787 1.215239 -0.352954 2 6 0 -0.221307 0.690361 0.128656 3 6 0 0.869149 1.530739 0.638376 4 6 0 0.708851 2.987678 0.499122 5 6 0 -0.540608 3.482801 -0.072662 6 6 0 -1.545021 2.657082 -0.437051 7 1 0 2.138071 -0.120096 1.161373 8 1 0 -2.191766 0.593119 -0.698936 9 1 0 -0.065079 -0.386444 0.182968 10 6 0 1.972795 0.956021 1.147721 11 6 0 1.728272 3.857955 0.728511 12 1 0 -0.623656 4.567801 -0.156651 13 1 0 -2.498314 3.021033 -0.813398 14 1 0 2.401661 3.784682 1.582848 15 16 0 3.466220 1.646067 -0.630117 16 8 0 3.389742 2.897577 0.044078 17 8 0 2.828032 1.086236 -1.757257 18 1 0 2.698921 1.424027 1.805017 19 1 0 1.800081 4.789442 0.177600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349764 0.000000 3 C 2.467014 1.468041 0.000000 4 C 2.860069 2.506013 1.472331 0.000000 5 C 2.429944 2.817837 2.510685 1.460559 0.000000 6 C 1.455127 2.437260 2.872875 2.462855 1.350348 7 H 4.045658 2.700002 2.146846 3.484179 4.656075 8 H 1.088888 2.139409 3.469400 3.947509 3.386562 9 H 2.132991 1.089434 2.180773 3.476150 3.906730 10 C 3.671336 2.433752 1.344532 2.479086 3.767114 11 C 4.211781 3.767537 2.482368 1.359861 2.435249 12 H 3.439758 3.908686 3.476245 2.168502 1.091409 13 H 2.179677 3.391793 3.958337 3.465506 2.143486 14 H 4.955613 4.309229 2.884593 2.162241 3.389512 15 S 4.861076 3.884195 2.892603 3.267749 4.442862 16 O 5.061816 4.233041 2.928280 2.720728 3.975395 17 O 4.426467 3.607195 3.126318 3.632858 4.464205 18 H 4.608529 3.446184 2.172672 2.847936 4.273029 19 H 4.805393 4.570653 3.420247 2.130848 2.692353 6 7 8 9 10 6 C 0.000000 7 H 4.881890 0.000000 8 H 2.178716 4.766226 0.000000 9 H 3.440597 2.425301 2.502019 0.000000 10 C 4.216651 1.088820 4.570055 2.624097 0.000000 11 C 3.676287 4.022461 5.297495 4.639897 2.942236 12 H 2.139716 5.598277 4.307103 4.997188 4.635504 13 H 1.087596 5.938222 2.449865 4.303984 5.301045 14 H 4.574689 3.936294 6.040876 5.044082 2.893888 15 S 5.115854 2.844775 5.755540 4.154790 2.422229 16 O 4.963992 3.452735 6.084063 4.768634 2.644884 17 O 4.830538 3.232597 5.153793 3.781977 3.031054 18 H 4.955637 1.764411 5.556888 3.680834 1.085508 19 H 4.014283 5.018527 5.857668 5.501695 3.958040 11 12 13 14 15 11 C 0.000000 12 H 2.611314 0.000000 13 H 4.576238 2.517569 0.000000 14 H 1.090281 3.576545 5.507714 0.000000 15 S 3.123905 5.048542 6.123707 3.256405 0.000000 16 O 2.037463 4.351701 5.951446 2.032504 1.423610 17 O 3.882131 5.157265 5.744935 4.315056 1.411077 18 H 2.832848 4.977044 6.034714 2.389647 2.562797 19 H 1.084586 2.456694 4.752426 1.829252 3.648182 16 17 18 19 16 O 0.000000 17 O 2.615584 0.000000 18 H 2.397810 3.580583 0.000000 19 H 2.474672 4.302800 3.844791 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 2.617945 -1.117825 0.177627 2 6 0 1.470672 -1.397021 -0.476342 3 6 0 0.484737 -0.359315 -0.802292 4 6 0 0.745281 0.994004 -0.284219 5 6 0 1.986546 1.212332 0.453905 6 6 0 2.897975 0.233385 0.639372 7 1 0 -0.867004 -1.701296 -1.792663 8 1 0 3.366612 -1.879604 0.389450 9 1 0 1.237216 -2.406119 -0.814107 10 6 0 -0.621809 -0.683385 -1.493886 11 6 0 -0.186957 1.983036 -0.328616 12 1 0 2.145791 2.228464 0.818995 13 1 0 3.848078 0.401833 1.141164 14 1 0 -0.803753 2.190140 -1.203477 15 16 0 -2.176976 -0.333216 0.329855 16 8 0 -1.959597 1.035923 0.006018 17 8 0 -1.661994 -1.215959 1.302838 18 1 0 -1.263480 -0.000083 -2.041322 19 1 0 -0.225450 2.747144 0.440139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7633971 0.7741442 0.6641413 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 341.1345106249 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 -0.039736 -0.006014 0.010338 Ang= -4.76 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) = 0.106693668624E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353718 0.004611693 -0.000755205 2 6 0.001415827 -0.000689077 0.000019313 3 6 -0.023104803 0.014807365 0.002092766 4 6 -0.008295696 -0.015852911 -0.008449783 5 6 0.003114733 0.001764386 -0.003923521 6 6 -0.000907600 -0.004319288 -0.001152113 7 1 -0.004349046 0.001908936 -0.000282490 8 1 0.000393028 -0.000729689 0.000053624 9 1 -0.000550930 -0.000249447 -0.000195008 10 6 0.024742261 -0.018707728 0.010165931 11 6 0.004744204 0.008014401 0.014920834 12 1 -0.002071363 -0.000517979 -0.000562120 13 1 0.000691898 0.000803249 0.000409257 14 1 0.002468525 -0.002149071 -0.003209030 15 16 -0.002714391 -0.016832177 0.006502312 16 8 0.009886067 0.022723159 -0.009625845 17 8 0.000516676 -0.001036731 -0.009531268 18 1 -0.003727073 0.003655391 -0.000469087 19 1 -0.000898599 0.002795518 0.003991434 ------------------------------------------------------------------- Cartesian Forces: Max 0.024742261 RMS 0.008201270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023440368 RMS 0.004501560 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -2.62D-03 DEPred=-2.89D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.3803D+00 1.2981D+00 Trust test= 9.07D-01 RLast= 4.33D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01028 0.01267 0.01557 0.01763 0.02055 Eigenvalues --- 0.02084 0.02108 0.02130 0.02139 0.02161 Eigenvalues --- 0.02318 0.03398 0.04242 0.06238 0.08186 Eigenvalues --- 0.10739 0.11858 0.15341 0.15975 0.15999 Eigenvalues --- 0.16000 0.16219 0.16987 0.19714 0.21968 Eigenvalues --- 0.22283 0.22598 0.23920 0.24864 0.25651 Eigenvalues --- 0.31230 0.32490 0.32614 0.32940 0.34042 Eigenvalues --- 0.34836 0.34942 0.34972 0.35002 0.36663 Eigenvalues --- 0.38520 0.41376 0.43591 0.44421 0.46000 Eigenvalues --- 0.47932 0.55353 0.80542 1.008411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33786438D-03 EMin= 1.02796574D-02 Quartic linear search produced a step of 0.02777. Iteration 1 RMS(Cart)= 0.04243838 RMS(Int)= 0.00167452 Iteration 2 RMS(Cart)= 0.00166518 RMS(Int)= 0.00024200 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00024199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024199 Iteration 1 RMS(Cart)= 0.00009453 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55068 0.00093 -0.00010 0.00195 0.00191 2.55259 R2 2.74979 -0.00353 0.00025 -0.00321 -0.00289 2.74690 R3 2.05770 0.00010 -0.00004 -0.00080 -0.00084 2.05686 R4 2.77420 0.00048 -0.00003 -0.00291 -0.00294 2.77126 R5 2.05873 0.00016 0.00004 0.00155 0.00159 2.06032 R6 2.78230 -0.00228 0.00033 0.00153 0.00165 2.78395 R7 2.54080 0.02344 -0.00082 0.01009 0.00932 2.55012 R8 2.76006 0.00204 -0.00035 -0.00352 -0.00393 2.75613 R9 2.56977 0.01684 -0.00116 0.02217 0.02077 2.59054 R10 2.55179 0.00059 -0.00010 0.00173 0.00164 2.55342 R11 2.06246 -0.00031 0.00000 0.00071 0.00072 2.06318 R12 2.05526 -0.00048 0.00001 -0.00054 -0.00054 2.05472 R13 2.05757 -0.00255 0.00033 0.00187 0.00220 2.05978 R14 4.57735 0.00542 0.00000 0.00000 0.00000 4.57735 R15 2.05131 -0.00120 0.00023 0.00090 0.00114 2.05245 R16 2.06033 -0.00085 0.00041 0.00744 0.00786 2.06819 R17 3.85025 0.00490 0.00000 0.00000 0.00000 3.85025 R18 2.04957 0.00031 -0.00024 -0.00378 -0.00402 2.04555 R19 2.69023 0.01632 -0.00042 0.01155 0.01108 2.70132 R20 2.66655 0.00779 -0.00038 -0.00383 -0.00421 2.66234 A1 2.10528 0.00016 -0.00003 -0.00153 -0.00156 2.10372 A2 2.13406 -0.00092 0.00025 0.00068 0.00093 2.13499 A3 2.04383 0.00076 -0.00022 0.00084 0.00062 2.04445 A4 2.13200 0.00034 0.00012 0.00288 0.00291 2.13491 A5 2.12228 -0.00080 0.00015 -0.00301 -0.00284 2.11944 A6 2.02860 0.00046 -0.00027 0.00036 0.00011 2.02872 A7 2.04065 -0.00024 -0.00027 -0.00253 -0.00290 2.03775 A8 2.09042 -0.00113 -0.00002 -0.00599 -0.00580 2.08462 A9 2.15098 0.00134 0.00030 0.00775 0.00780 2.15878 A10 2.05513 -0.00030 0.00019 -0.00037 -0.00022 2.05491 A11 2.13615 0.00277 -0.00063 0.00246 0.00116 2.13731 A12 2.08333 -0.00241 0.00043 0.00066 0.00156 2.08489 A13 2.13490 0.00006 0.00002 0.00244 0.00226 2.13717 A14 2.01776 0.00221 -0.00042 0.00197 0.00163 2.01939 A15 2.13002 -0.00226 0.00041 -0.00420 -0.00371 2.12631 A16 2.09406 -0.00001 -0.00005 -0.00102 -0.00113 2.09293 A17 2.04692 0.00106 -0.00025 0.00041 0.00018 2.04711 A18 2.14209 -0.00104 0.00030 0.00066 0.00099 2.14308 A19 2.15533 -0.00190 0.00051 0.00495 0.00543 2.16076 A20 2.20704 -0.00472 0.00077 0.00337 0.00411 2.21115 A21 1.89334 0.00587 -0.00073 -0.00802 -0.00878 1.88455 A22 2.15577 0.00155 -0.00013 -0.00780 -0.00808 2.14769 A23 1.82656 -0.00244 -0.00192 -0.02060 -0.02368 1.80288 A24 2.11016 -0.00001 0.00046 0.01381 0.01440 2.12456 A25 1.29522 0.00183 -0.00087 -0.01032 -0.01130 1.28392 A26 1.99857 -0.00131 -0.00014 -0.00746 -0.00756 1.99101 A27 1.75199 -0.00018 0.00196 0.03449 0.03726 1.78925 A28 2.35008 -0.00008 0.00212 0.03762 0.03974 2.38982 A29 2.23607 -0.01149 0.00154 0.03376 0.03438 2.27045 D1 0.04542 -0.00016 0.00006 -0.00482 -0.00472 0.04070 D2 -3.12325 0.00003 -0.00006 0.00568 0.00569 -3.11756 D3 -3.10312 -0.00012 0.00014 -0.00736 -0.00721 -3.11034 D4 0.01140 0.00008 0.00002 0.00315 0.00319 0.01459 D5 0.03823 0.00001 0.00022 0.00355 0.00376 0.04198 D6 -3.11906 0.00021 0.00033 0.00643 0.00673 -3.11233 D7 -3.09677 -0.00002 0.00015 0.00596 0.00613 -3.09064 D8 0.02913 0.00018 0.00025 0.00884 0.00910 0.03823 D9 -0.08746 -0.00007 -0.00060 -0.01259 -0.01314 -0.10061 D10 3.10361 0.00062 -0.00079 0.00403 0.00335 3.10696 D11 3.07984 -0.00024 -0.00050 -0.02252 -0.02299 3.05685 D12 -0.01227 0.00045 -0.00068 -0.00589 -0.00650 -0.01878 D13 0.04956 0.00040 0.00087 0.03023 0.03096 0.08052 D14 -2.95066 0.00005 0.00094 0.00764 0.00854 -2.94212 D15 3.13980 -0.00040 0.00105 0.01254 0.01326 -3.13013 D16 0.13958 -0.00075 0.00112 -0.01005 -0.00916 0.13042 D17 0.05806 -0.00231 -0.00196 0.01904 0.01700 0.07506 D18 -2.80455 0.00057 -0.00416 0.01871 0.01445 -2.79009 D19 -3.03078 -0.00152 -0.00214 0.03710 0.03505 -2.99573 D20 0.38980 0.00136 -0.00435 0.03677 0.03250 0.42230 D21 0.02997 -0.00061 -0.00064 -0.03322 -0.03377 -0.00379 D22 3.13809 -0.00053 -0.00060 -0.02648 -0.02699 3.11109 D23 3.03461 0.00016 -0.00080 -0.01118 -0.01207 3.02254 D24 -0.14046 0.00024 -0.00076 -0.00444 -0.00530 -0.14576 D25 -0.77355 0.00490 0.00398 0.06611 0.06999 -0.70356 D26 0.63235 0.00582 0.00167 0.03949 0.04058 0.67293 D27 2.58603 0.00375 0.00301 0.07530 0.07790 2.66392 D28 2.51163 0.00436 0.00407 0.04324 0.04733 2.55896 D29 -2.36566 0.00529 0.00177 0.01662 0.01792 -2.34774 D30 -0.41198 0.00322 0.00310 0.05243 0.05524 -0.35674 D31 -0.07561 0.00037 0.00009 0.01613 0.01617 -0.05943 D32 3.08257 0.00014 -0.00001 0.01309 0.01304 3.09561 D33 3.10160 0.00020 0.00006 0.00883 0.00888 3.11048 D34 -0.02341 -0.00003 -0.00004 0.00578 0.00575 -0.01766 D35 0.08537 -0.00385 -0.00180 -0.10210 -0.10445 -0.01907 D36 2.20206 -0.00156 -0.00186 -0.10811 -0.10979 2.09227 D37 -2.11351 -0.00274 -0.00249 -0.12464 -0.12738 -2.24089 D38 0.90148 0.01064 -0.00063 0.07203 0.07139 0.97287 Item Value Threshold Converged? Maximum Force 0.023451 0.000450 NO RMS Force 0.004484 0.000300 NO Maximum Displacement 0.256805 0.001800 NO RMS Displacement 0.042620 0.001200 NO Predicted change in Energy=-1.787294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362940 1.220556 -0.364679 2 6 0 -0.214727 0.701240 0.121641 3 6 0 0.866944 1.542514 0.643970 4 6 0 0.704056 2.999286 0.496936 5 6 0 -0.553175 3.489305 -0.056609 6 6 0 -1.550896 2.660246 -0.434754 7 1 0 2.151617 -0.114609 1.143269 8 1 0 -2.177347 0.595367 -0.726055 9 1 0 -0.049287 -0.375712 0.160356 10 6 0 1.972946 0.960590 1.153063 11 6 0 1.727515 3.881205 0.729285 12 1 0 -0.650044 4.574739 -0.123324 13 1 0 -2.506002 3.020688 -0.809053 14 1 0 2.433973 3.770936 1.557869 15 16 0 3.463530 1.629519 -0.635201 16 8 0 3.356434 2.918335 -0.026202 17 8 0 2.870582 0.950341 -1.717784 18 1 0 2.691705 1.413690 1.829612 19 1 0 1.773372 4.843081 0.234906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350774 0.000000 3 C 2.468484 1.466486 0.000000 4 C 2.859849 2.503202 1.473205 0.000000 5 C 2.428548 2.814182 2.509491 1.458479 0.000000 6 C 1.453597 2.435698 2.873833 2.463291 1.351213 7 H 4.050764 2.703501 2.155398 3.494212 4.663025 8 H 1.088445 2.140485 3.470124 3.946773 3.385405 9 H 2.132937 1.090273 2.180127 3.474395 3.903759 10 C 3.674134 2.432490 1.349464 2.489350 3.773459 11 C 4.222170 3.775409 2.493459 1.370852 2.443924 12 H 3.437589 3.905573 3.476260 2.168032 1.091789 13 H 2.178195 3.390571 3.958919 3.465622 2.144599 14 H 4.961570 4.301325 2.873440 2.171091 3.407186 15 S 4.851314 3.868343 2.895877 3.282177 4.464022 16 O 5.026879 4.206015 2.922255 2.704687 3.951200 17 O 4.452709 3.600648 3.153271 3.714430 4.574708 18 H 4.614365 3.445590 2.179930 2.870695 4.288969 19 H 4.828938 4.595673 3.447127 2.147482 2.707492 6 7 8 9 10 6 C 0.000000 7 H 4.888617 0.000000 8 H 2.177389 4.768477 0.000000 9 H 3.438899 2.424515 2.501471 0.000000 10 C 4.222257 1.089987 4.570493 2.619274 0.000000 11 C 3.686964 4.039526 5.306853 4.647800 2.961388 12 H 2.138646 5.607455 4.304805 4.994833 4.644493 13 H 1.087311 5.944330 2.448895 4.302411 5.306117 14 H 4.591662 3.917790 6.046885 5.031333 2.876536 15 S 5.123186 2.815324 5.735609 4.122346 2.422229 16 O 4.931066 3.466698 6.042244 4.741781 2.671605 17 O 4.911151 3.136344 5.156658 3.716377 3.007926 18 H 4.967989 1.760243 5.559564 3.674427 1.086109 19 H 4.032861 5.054392 5.880026 5.528422 3.994569 11 12 13 14 15 11 C 0.000000 12 H 2.619297 0.000000 13 H 4.585808 2.515925 0.000000 14 H 1.094438 3.603286 5.528883 0.000000 15 S 3.153674 5.085059 6.131956 3.233452 0.000000 16 O 2.037463 4.336470 5.915360 2.021668 1.429475 17 O 3.985563 5.298431 5.832648 4.344685 1.408849 18 H 2.868626 4.997347 6.046582 2.386814 2.591834 19 H 1.082460 2.464403 4.766970 1.826505 3.733725 16 17 18 19 16 O 0.000000 17 O 2.640171 0.000000 18 H 2.479893 3.581998 0.000000 19 H 2.505775 4.491135 3.891934 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 2.589593 -1.161259 0.185969 2 6 0 1.436966 -1.406322 -0.474323 3 6 0 0.482574 -0.343670 -0.806722 4 6 0 0.771845 0.998446 -0.272511 5 6 0 2.024848 1.185910 0.449988 6 6 0 2.907902 0.181498 0.642726 7 1 0 -0.912808 -1.662207 -1.786575 8 1 0 3.311347 -1.945239 0.407686 9 1 0 1.173168 -2.411526 -0.803978 10 6 0 -0.632400 -0.647662 -1.503482 11 6 0 -0.142681 2.018893 -0.312065 12 1 0 2.219283 2.199687 0.805593 13 1 0 3.862143 0.324480 1.143951 14 1 0 -0.792172 2.205355 -1.172988 15 16 0 -2.182676 -0.300224 0.324938 16 8 0 -1.907971 1.081733 0.083837 17 8 0 -1.740067 -1.297168 1.216597 18 1 0 -1.251910 0.041700 -2.069715 19 1 0 -0.133806 2.819796 0.416080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7454169 0.7758136 0.6572853 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 340.5994323914 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.010136 0.001217 0.008534 Ang= -1.52 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) = 0.815303809009E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0002 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 -0.000263867 0.003895554 -0.000525822 2 6 0.000410820 -0.001539037 -0.000984906 3 6 -0.016980617 0.013842483 0.001365459 4 6 0.001282686 -0.008254496 -0.003053515 5 6 0.002366176 0.002424102 -0.004313091 6 6 -0.000502366 -0.003483326 -0.000596289 7 1 -0.005784076 0.002284666 0.000180357 8 1 0.000270486 -0.000955738 0.000175509 9 1 -0.000683459 -0.000026508 0.000104870 10 6 0.022394182 -0.015321455 0.008223857 11 6 -0.002779029 -0.002659161 0.015087362 12 1 -0.001778091 -0.000602816 -0.000620737 13 1 0.000600111 0.000995573 0.000451081 14 1 0.000223822 -0.001343219 -0.004177976 15 16 -0.002660294 -0.010035824 0.012746855 16 8 0.008839023 0.015998142 -0.014180592 17 8 -0.000105992 -0.000881495 -0.009957010 18 1 -0.004053082 0.004484151 -0.002003125 19 1 -0.000796433 0.001178403 0.002077714 ------------------------------------------------------------------- Cartesian Forces: Max 0.022394182 RMS 0.006864998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016751818 RMS 0.003462299 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.52D-03 DEPred=-1.79D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.1831D+00 8.2952D-01 Trust test= 1.41D+00 RLast= 2.77D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00954 0.01180 0.01629 0.01700 0.02053 Eigenvalues --- 0.02082 0.02091 0.02128 0.02131 0.02154 Eigenvalues --- 0.02321 0.03441 0.04208 0.05993 0.08126 Eigenvalues --- 0.10751 0.11775 0.15350 0.15839 0.15979 Eigenvalues --- 0.15999 0.16092 0.16226 0.19867 0.21971 Eigenvalues --- 0.22455 0.22981 0.23919 0.24339 0.25676 Eigenvalues --- 0.29217 0.32010 0.32560 0.32613 0.32998 Eigenvalues --- 0.34836 0.34948 0.34993 0.35014 0.35903 Eigenvalues --- 0.39760 0.41203 0.43533 0.45269 0.46220 Eigenvalues --- 0.48628 0.54318 0.64313 0.906771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.32418059D-03 EMin= 9.53824202D-03 Quartic linear search produced a step of 1.16031. Iteration 1 RMS(Cart)= 0.05867607 RMS(Int)= 0.00433317 Iteration 2 RMS(Cart)= 0.00730643 RMS(Int)= 0.00104673 Iteration 3 RMS(Cart)= 0.00009868 RMS(Int)= 0.00104506 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00104506 Iteration 1 RMS(Cart)= 0.00042817 RMS(Int)= 0.00005952 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00006110 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00006128 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55259 0.00022 0.00222 -0.00083 0.00158 2.55418 R2 2.74690 -0.00238 -0.00336 -0.00224 -0.00534 2.74156 R3 2.05686 0.00029 -0.00097 0.00066 -0.00031 2.05655 R4 2.77126 0.00111 -0.00341 0.00478 0.00134 2.77260 R5 2.06032 -0.00007 0.00184 0.00010 0.00194 2.06225 R6 2.78395 -0.00502 0.00192 -0.01188 -0.01079 2.77316 R7 2.55012 0.01675 0.01081 0.02602 0.03701 2.58713 R8 2.75613 0.00203 -0.00456 0.00751 0.00276 2.75889 R9 2.59054 0.00204 0.02410 -0.01096 0.01215 2.60269 R10 2.55342 0.00013 0.00190 0.00038 0.00234 2.55576 R11 2.06318 -0.00040 0.00083 0.00002 0.00086 2.06404 R12 2.05472 -0.00035 -0.00062 -0.00079 -0.00141 2.05331 R13 2.05978 -0.00320 0.00256 -0.01021 -0.00765 2.05213 R14 4.57735 0.00335 0.00000 0.00000 0.00000 4.57735 R15 2.05245 -0.00206 0.00132 -0.00765 -0.00633 2.04612 R16 2.06819 -0.00288 0.00911 -0.01116 -0.00204 2.06615 R17 3.85025 0.00455 0.00000 0.00000 0.00000 3.85025 R18 2.04555 0.00006 -0.00466 -0.00094 -0.00561 2.03995 R19 2.70132 0.00807 0.01286 -0.01279 -0.00008 2.70124 R20 2.66234 0.00812 -0.00489 0.00242 -0.00247 2.65987 A1 2.10372 0.00021 -0.00181 0.00116 -0.00063 2.10309 A2 2.13499 -0.00110 0.00108 -0.00718 -0.00612 2.12887 A3 2.04445 0.00089 0.00072 0.00602 0.00672 2.05117 A4 2.13491 -0.00038 0.00337 -0.00355 -0.00046 2.13446 A5 2.11944 -0.00040 -0.00330 -0.00367 -0.00689 2.11255 A6 2.02872 0.00078 0.00013 0.00725 0.00745 2.03617 A7 2.03775 0.00035 -0.00337 0.00503 0.00152 2.03927 A8 2.08462 0.00018 -0.00673 0.00722 0.00136 2.08598 A9 2.15878 -0.00053 0.00905 -0.01193 -0.00390 2.15488 A10 2.05491 0.00040 -0.00026 -0.00061 -0.00063 2.05428 A11 2.13731 0.00169 0.00135 0.00050 -0.00085 2.13646 A12 2.08489 -0.00204 0.00181 -0.00072 0.00313 2.08802 A13 2.13717 -0.00058 0.00263 -0.00238 -0.00035 2.13682 A14 2.01939 0.00228 0.00189 0.01277 0.01494 2.03433 A15 2.12631 -0.00171 -0.00431 -0.01047 -0.01450 2.11181 A16 2.09293 0.00001 -0.00132 0.00152 0.00006 2.09299 A17 2.04711 0.00121 0.00021 0.00673 0.00701 2.05411 A18 2.14308 -0.00121 0.00115 -0.00824 -0.00703 2.13605 A19 2.16076 -0.00264 0.00630 -0.00771 -0.00146 2.15931 A20 2.21115 -0.00529 0.00477 -0.02306 -0.01833 2.19282 A21 1.88455 0.00716 -0.01019 0.02657 0.01633 1.90088 A22 2.14769 0.00134 -0.00938 0.00858 -0.00109 2.14660 A23 1.80288 -0.00005 -0.02748 -0.00502 -0.03725 1.76563 A24 2.12456 -0.00080 0.01671 -0.01228 0.00502 2.12958 A25 1.28392 0.00210 -0.01311 0.01009 -0.00305 1.28087 A26 1.99101 -0.00038 -0.00877 0.00569 -0.00314 1.98788 A27 1.78925 -0.00234 0.04323 -0.00869 0.03817 1.82742 A28 2.38982 -0.00352 0.04612 -0.00144 0.04468 2.43450 A29 2.27045 -0.01196 0.03989 -0.01270 0.02259 2.29303 D1 0.04070 -0.00021 -0.00547 -0.00519 -0.01046 0.03025 D2 -3.11756 -0.00022 0.00660 -0.00312 0.00382 -3.11374 D3 -3.11034 -0.00002 -0.00837 -0.00445 -0.01285 -3.12318 D4 0.01459 -0.00002 0.00370 -0.00239 0.00143 0.01601 D5 0.04198 -0.00003 0.00436 -0.00232 0.00185 0.04383 D6 -3.11233 0.00021 0.00780 -0.00132 0.00631 -3.10603 D7 -3.09064 -0.00021 0.00711 -0.00295 0.00420 -3.08644 D8 0.03823 0.00004 0.01056 -0.00194 0.00866 0.04689 D9 -0.10061 0.00017 -0.01525 0.01335 -0.00172 -0.10233 D10 3.10696 0.00026 0.00388 0.00863 0.01332 3.12028 D11 3.05685 0.00018 -0.02668 0.01148 -0.01528 3.04156 D12 -0.01878 0.00027 -0.00755 0.00676 -0.00023 -0.01901 D13 0.08052 0.00002 0.03593 -0.01444 0.02093 0.10145 D14 -2.94212 -0.00038 0.00991 -0.00641 0.00340 -2.93871 D15 -3.13013 -0.00005 0.01539 -0.00867 0.00546 -3.12466 D16 0.13042 -0.00044 -0.01063 -0.00064 -0.01207 0.11836 D17 0.07506 -0.00293 0.01972 -0.06108 -0.04172 0.03334 D18 -2.79009 -0.00006 0.01677 -0.04367 -0.02727 -2.81737 D19 -2.99573 -0.00287 0.04067 -0.06689 -0.02585 -3.02159 D20 0.42230 0.00000 0.03772 -0.04948 -0.01141 0.41090 D21 -0.00379 -0.00023 -0.03918 0.00827 -0.03036 -0.03416 D22 3.11109 -0.00031 -0.03132 0.00469 -0.02623 3.08487 D23 3.02254 0.00041 -0.01401 0.00058 -0.01361 3.00893 D24 -0.14576 0.00033 -0.00615 -0.00301 -0.00948 -0.15523 D25 -0.70356 0.00402 0.08121 0.03784 0.11878 -0.58478 D26 0.67293 0.00666 0.04708 0.04780 0.09199 0.76491 D27 2.66392 0.00317 0.09038 0.02607 0.11462 2.77855 D28 2.55896 0.00345 0.05492 0.04599 0.10117 2.66014 D29 -2.34774 0.00609 0.02080 0.05596 0.07439 -2.27335 D30 -0.35674 0.00260 0.06410 0.03422 0.09702 -0.25972 D31 -0.05943 0.00021 0.01877 0.00041 0.01896 -0.04048 D32 3.09561 -0.00007 0.01513 -0.00077 0.01417 3.10979 D33 3.11048 0.00024 0.01030 0.00385 0.01419 3.12467 D34 -0.01766 -0.00004 0.00667 0.00267 0.00940 -0.00826 D35 -0.01907 -0.00267 -0.12119 -0.08978 -0.21263 -0.23170 D36 2.09227 -0.00105 -0.12739 -0.07879 -0.20596 1.88631 D37 -2.24089 -0.00066 -0.14780 -0.06960 -0.21825 -2.45914 D38 0.97287 0.01032 0.08284 0.09655 0.17939 1.15226 Item Value Threshold Converged? Maximum Force 0.016754 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.289522 0.001800 NO RMS Displacement 0.060167 0.001200 NO Predicted change in Energy=-3.001472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350708 1.228128 -0.387622 2 6 0 -0.207506 0.710227 0.114100 3 6 0 0.864502 1.553918 0.654143 4 6 0 0.702952 3.005134 0.507818 5 6 0 -0.558259 3.495793 -0.039932 6 6 0 -1.545572 2.664633 -0.444290 7 1 0 2.157916 -0.104787 1.183238 8 1 0 -2.149648 0.596707 -0.771494 9 1 0 -0.040832 -0.368019 0.137248 10 6 0 1.988424 0.967778 1.171379 11 6 0 1.728384 3.890696 0.755161 12 1 0 -0.680114 4.580074 -0.089730 13 1 0 -2.495152 3.030767 -0.824903 14 1 0 2.487859 3.722581 1.523513 15 16 0 3.428920 1.622764 -0.662512 16 8 0 3.288072 2.954465 -0.162499 17 8 0 2.899247 0.797132 -1.671946 18 1 0 2.698252 1.442632 1.836981 19 1 0 1.731521 4.890695 0.348593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351613 0.000000 3 C 2.469528 1.467195 0.000000 4 C 2.859560 2.500109 1.467494 0.000000 5 C 2.427173 2.811784 2.505368 1.459941 0.000000 6 C 1.450769 2.433500 2.872054 2.465422 1.352449 7 H 4.068747 2.720758 2.168909 3.499247 4.673108 8 H 1.088281 2.137541 3.468976 3.946452 3.387093 9 H 2.130480 1.091298 2.186471 3.474004 3.902329 10 C 3.694329 2.450771 1.369049 2.498715 3.787312 11 C 4.228005 3.778096 2.493397 1.377284 2.452929 12 H 3.431323 3.903923 3.478046 2.179534 1.092242 13 H 2.179559 3.391159 3.956759 3.464776 2.141024 14 H 4.960779 4.280854 2.845029 2.175376 3.431418 15 S 4.803763 3.828765 2.883498 3.272846 4.448982 16 O 4.954715 4.163193 2.915841 2.671094 3.886171 17 O 4.460646 3.584609 3.181761 3.801363 4.679807 18 H 4.624818 3.456611 2.184978 2.861697 4.282889 19 H 4.843196 4.614230 3.461093 2.153752 2.709206 6 7 8 9 10 6 C 0.000000 7 H 4.902485 0.000000 8 H 2.179056 4.782068 0.000000 9 H 3.435026 2.449057 2.490705 0.000000 10 C 4.240145 1.085940 4.586511 2.640391 0.000000 11 C 3.696038 4.041242 5.312266 4.652806 2.963834 12 H 2.131583 5.623414 4.300179 4.994379 4.664780 13 H 1.086566 5.959478 2.459040 4.301299 5.323864 14 H 4.610864 3.856605 6.045214 5.004900 2.821768 15 S 5.087109 2.829608 5.673190 4.079462 2.422229 16 O 4.850518 3.528072 5.958079 4.712787 2.723095 17 O 4.975049 3.084657 5.132477 3.643464 2.990521 18 H 4.970666 1.764610 5.569727 3.697314 1.082759 19 H 4.040217 5.082646 5.895456 5.553376 4.016498 11 12 13 14 15 11 C 0.000000 12 H 2.643850 0.000000 13 H 4.590680 2.497037 0.000000 14 H 1.093357 3.657034 5.551942 0.000000 15 S 3.169406 5.094891 6.091262 3.173883 0.000000 16 O 2.037463 4.288869 5.821537 2.018163 1.429433 17 O 4.102671 5.442966 5.899674 4.351833 1.407543 18 H 2.846752 4.996910 6.048078 2.310994 2.610324 19 H 1.079493 2.470748 4.764577 1.821256 3.818752 16 17 18 19 16 O 0.000000 17 O 2.661523 0.000000 18 H 2.575160 3.573463 0.000000 19 H 2.536346 4.712050 3.878015 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 2.542215 -1.209550 0.206099 2 6 0 1.393638 -1.418901 -0.474930 3 6 0 0.477185 -0.326603 -0.820850 4 6 0 0.793357 1.000181 -0.279355 5 6 0 2.051602 1.155526 0.444604 6 6 0 2.897306 0.122142 0.659129 7 1 0 -0.950403 -1.598748 -1.844473 8 1 0 3.226509 -2.021264 0.445301 9 1 0 1.105254 -2.420793 -0.797385 10 6 0 -0.658926 -0.599711 -1.534263 11 6 0 -0.097164 2.049610 -0.330173 12 1 0 2.294060 2.162260 0.792013 13 1 0 3.846990 0.244281 1.172752 14 1 0 -0.802545 2.192523 -1.153242 15 16 0 -2.164931 -0.259263 0.332080 16 8 0 -1.827887 1.125242 0.218824 17 8 0 -1.823163 -1.383943 1.106333 18 1 0 -1.249166 0.124078 -2.082090 19 1 0 -0.018697 2.899304 0.331014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7153897 0.7845829 0.6571850 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 340.3496287704 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.011047 0.000464 0.009730 Ang= -1.69 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) = 0.370779808952E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0001 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 0.000475333 0.002335002 -0.000435322 2 6 0.002224975 -0.001340451 -0.000056966 3 6 -0.000185738 0.001285185 0.005518456 4 6 0.004372327 -0.000196575 -0.000111556 5 6 0.001786499 0.002121134 -0.003329875 6 6 0.000303672 -0.001808199 0.000188740 7 1 -0.005332227 0.001578210 -0.000647079 8 1 -0.000224393 -0.000633975 0.000136928 9 1 -0.000043963 0.000607647 0.000725084 10 6 0.003998598 -0.002969467 -0.000683858 11 6 -0.007564011 -0.009821547 0.012696451 12 1 0.000053931 -0.000752082 -0.000260739 13 1 -0.000025135 0.000583405 0.000173488 14 1 -0.001048561 -0.000063935 -0.002636767 15 16 -0.002099446 -0.008143259 0.015268292 16 8 0.006919406 0.013156626 -0.015003730 17 8 -0.000647329 -0.000938545 -0.009727286 18 1 -0.003036512 0.004105983 -0.001633313 19 1 0.000072573 0.000894843 -0.000180948 ------------------------------------------------------------------- Cartesian Forces: Max 0.015268292 RMS 0.004854842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328701 RMS 0.002870729 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -4.45D-03 DEPred=-3.00D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 2.1831D+00 1.4831D+00 Trust test= 1.48D+00 RLast= 4.94D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.01193 0.01501 0.01681 0.02051 Eigenvalues --- 0.02076 0.02083 0.02126 0.02130 0.02151 Eigenvalues --- 0.02338 0.03431 0.04154 0.05148 0.08113 Eigenvalues --- 0.10692 0.11510 0.13881 0.15568 0.15983 Eigenvalues --- 0.15999 0.16028 0.16272 0.19517 0.20938 Eigenvalues --- 0.21997 0.22462 0.22987 0.23928 0.25019 Eigenvalues --- 0.28679 0.32050 0.32562 0.32744 0.33146 Eigenvalues --- 0.34836 0.34948 0.34989 0.35019 0.37997 Eigenvalues --- 0.39502 0.41166 0.43602 0.45310 0.46245 Eigenvalues --- 0.48906 0.54280 0.74754 0.899981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.76475094D-03 EMin= 7.11096378D-03 Quartic linear search produced a step of 0.99501. Iteration 1 RMS(Cart)= 0.06280560 RMS(Int)= 0.02287549 Iteration 2 RMS(Cart)= 0.04520196 RMS(Int)= 0.00239026 Iteration 3 RMS(Cart)= 0.00154961 RMS(Int)= 0.00193741 Iteration 4 RMS(Cart)= 0.00001158 RMS(Int)= 0.00193741 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00193741 Iteration 1 RMS(Cart)= 0.00080509 RMS(Int)= 0.00011318 Iteration 2 RMS(Cart)= 0.00004728 RMS(Int)= 0.00011626 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00011663 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55418 0.00046 0.00158 0.00545 0.00731 2.56148 R2 2.74156 -0.00047 -0.00532 -0.00375 -0.00868 2.73287 R3 2.05655 0.00048 -0.00031 0.00179 0.00149 2.05804 R4 2.77260 -0.00210 0.00133 -0.01212 -0.01087 2.76173 R5 2.06225 -0.00059 0.00193 -0.00188 0.00005 2.06230 R6 2.77316 -0.00462 -0.01074 -0.01552 -0.02774 2.74542 R7 2.58713 -0.00579 0.03683 -0.03363 0.00357 2.59070 R8 2.75889 -0.00050 0.00275 -0.00553 -0.00304 2.75585 R9 2.60269 -0.00677 0.01209 0.00122 0.01158 2.61427 R10 2.55576 0.00005 0.00232 0.00544 0.00789 2.56365 R11 2.06404 -0.00074 0.00085 -0.00243 -0.00158 2.06246 R12 2.05331 0.00016 -0.00140 0.00119 -0.00022 2.05310 R13 2.05213 -0.00240 -0.00761 -0.00586 -0.01347 2.03866 R14 4.57735 0.00089 0.00000 0.00000 0.00000 4.57735 R15 2.04612 -0.00119 -0.00630 -0.00099 -0.00729 2.03883 R16 2.06615 -0.00257 -0.00203 -0.00603 -0.00807 2.05808 R17 3.85025 0.00498 0.00000 0.00000 0.00000 3.85025 R18 2.03995 0.00090 -0.00558 0.00617 0.00059 2.04054 R19 2.70124 0.00619 -0.00008 0.03884 0.03872 2.73996 R20 2.65987 0.00777 -0.00245 0.00994 0.00749 2.66736 A1 2.10309 0.00016 -0.00062 0.00037 -0.00020 2.10289 A2 2.12887 -0.00052 -0.00609 -0.00392 -0.01004 2.11883 A3 2.05117 0.00036 0.00669 0.00358 0.01024 2.06141 A4 2.13446 -0.00118 -0.00045 -0.00753 -0.00844 2.12601 A5 2.11255 0.00096 -0.00685 0.00540 -0.00132 2.11123 A6 2.03617 0.00022 0.00742 0.00214 0.00970 2.04588 A7 2.03927 0.00137 0.00151 0.01202 0.01355 2.05282 A8 2.08598 0.00012 0.00136 -0.00230 0.00055 2.08653 A9 2.15488 -0.00148 -0.00388 -0.01022 -0.01605 2.13883 A10 2.05428 0.00102 -0.00063 0.00123 0.00141 2.05569 A11 2.13646 -0.00013 -0.00085 0.00336 -0.00216 2.13430 A12 2.08802 -0.00086 0.00311 -0.00489 0.00180 2.08982 A13 2.13682 -0.00129 -0.00035 -0.00504 -0.00619 2.13063 A14 2.03433 0.00079 0.01487 0.00235 0.01761 2.05194 A15 2.11181 0.00049 -0.01443 0.00259 -0.01145 2.10036 A16 2.09299 -0.00005 0.00006 0.00149 0.00141 2.09440 A17 2.05411 0.00060 0.00697 0.00370 0.01073 2.06485 A18 2.13605 -0.00055 -0.00699 -0.00518 -0.01211 2.12394 A19 2.15931 -0.00330 -0.00145 -0.02503 -0.02687 2.13244 A20 2.19282 -0.00403 -0.01824 -0.02525 -0.04388 2.14894 A21 1.90088 0.00669 0.01625 0.04470 0.06054 1.96142 A22 2.14660 0.00067 -0.00108 0.01034 0.00895 2.15555 A23 1.76563 0.00128 -0.03706 0.01602 -0.02962 1.73601 A24 2.12958 -0.00053 0.00500 -0.02390 -0.01781 2.11177 A25 1.28087 0.00259 -0.00304 0.04339 0.04060 1.32147 A26 1.98788 -0.00007 -0.00312 0.00755 0.00382 1.99170 A27 1.82742 -0.00390 0.03798 -0.02253 0.02175 1.84917 A28 2.43450 -0.00694 0.04445 -0.03856 0.00589 2.44039 A29 2.29303 -0.01133 0.02248 -0.04159 -0.02878 2.26426 D1 0.03025 -0.00015 -0.01040 -0.00414 -0.01405 0.01619 D2 -3.11374 -0.00033 0.00380 -0.00404 0.00056 -3.11319 D3 -3.12318 0.00010 -0.01278 -0.00136 -0.01415 -3.13734 D4 0.01601 -0.00008 0.00142 -0.00126 0.00046 0.01647 D5 0.04383 -0.00006 0.00184 -0.00665 -0.00516 0.03868 D6 -3.10603 0.00012 0.00628 -0.00378 0.00216 -3.10386 D7 -3.08644 -0.00030 0.00418 -0.00926 -0.00493 -3.09136 D8 0.04689 -0.00011 0.00862 -0.00638 0.00239 0.04928 D9 -0.10233 0.00025 -0.00172 0.02213 0.02068 -0.08165 D10 3.12028 0.00018 0.01326 0.02915 0.04424 -3.11867 D11 3.04156 0.00042 -0.01521 0.02202 0.00661 3.04817 D12 -0.01901 0.00035 -0.00023 0.02905 0.03016 0.01115 D13 0.10145 -0.00017 0.02083 -0.02946 -0.00959 0.09186 D14 -2.93871 -0.00046 0.00339 -0.02572 -0.02249 -2.96120 D15 -3.12466 0.00000 0.00543 -0.03633 -0.03300 3.12553 D16 0.11836 -0.00030 -0.01201 -0.03259 -0.04590 0.07246 D17 0.03334 -0.00202 -0.04151 -0.01163 -0.05364 -0.02030 D18 -2.81737 -0.00002 -0.02714 0.00783 -0.01990 -2.83726 D19 -3.02159 -0.00224 -0.02573 -0.00523 -0.03037 -3.05195 D20 0.41090 -0.00024 -0.01135 0.01423 0.00337 0.41427 D21 -0.03416 0.00014 -0.03021 0.02167 -0.00752 -0.04168 D22 3.08487 0.00007 -0.02610 0.01621 -0.00923 3.07564 D23 3.00893 0.00047 -0.01354 0.01853 0.00480 3.01373 D24 -0.15523 0.00040 -0.00943 0.01307 0.00309 -0.15214 D25 -0.58478 0.00232 0.11818 -0.01369 0.10418 -0.48060 D26 0.76491 0.00625 0.09153 0.04863 0.13450 0.89942 D27 2.77855 0.00196 0.11405 0.01991 0.13081 2.90936 D28 2.66014 0.00192 0.10067 -0.01023 0.09106 2.75120 D29 -2.27335 0.00584 0.07402 0.05208 0.12138 -2.15197 D30 -0.25972 0.00156 0.09654 0.02336 0.11769 -0.14203 D31 -0.04048 0.00003 0.01886 -0.00274 0.01568 -0.02479 D32 3.10979 -0.00017 0.01410 -0.00580 0.00800 3.11778 D33 3.12467 0.00010 0.01411 0.00297 0.01707 -3.14144 D34 -0.00826 -0.00010 0.00936 -0.00009 0.00939 0.00113 D35 -0.23170 -0.00088 -0.21157 -0.08489 -0.29813 -0.52983 D36 1.88631 -0.00035 -0.20493 -0.07563 -0.28082 1.60549 D37 -2.45914 0.00086 -0.21716 -0.05550 -0.27334 -2.73248 D38 1.15226 0.00926 0.17849 0.14333 0.32182 1.47408 Item Value Threshold Converged? Maximum Force 0.011098 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.312928 0.001800 NO RMS Displacement 0.064312 0.001200 NO Predicted change in Energy=-3.711855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349145 1.233838 -0.390651 2 6 0 -0.214938 0.709416 0.134591 3 6 0 0.850912 1.556121 0.666445 4 6 0 0.704323 2.994221 0.521383 5 6 0 -0.545438 3.497201 -0.037052 6 6 0 -1.531742 2.666807 -0.459046 7 1 0 2.125027 -0.092741 1.192311 8 1 0 -2.140929 0.596422 -0.781605 9 1 0 -0.057571 -0.370044 0.166045 10 6 0 1.990393 0.977216 1.162351 11 6 0 1.736519 3.873590 0.795456 12 1 0 -0.677367 4.579495 -0.086027 13 1 0 -2.469180 3.048442 -0.853940 14 1 0 2.531888 3.663327 1.509102 15 16 0 3.418857 1.632859 -0.680693 16 8 0 3.208276 3.023400 -0.328094 17 8 0 2.999815 0.688798 -1.642725 18 1 0 2.683886 1.496690 1.805194 19 1 0 1.684671 4.906262 0.484200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355479 0.000000 3 C 2.462025 1.461442 0.000000 4 C 2.854380 2.492987 1.452812 0.000000 5 C 2.427713 2.812550 2.492488 1.458335 0.000000 6 C 1.446174 2.432644 2.859614 2.463418 1.356624 7 H 4.041714 2.690290 2.149105 3.463796 4.640087 8 H 1.089067 2.135796 3.459622 3.942420 3.393298 9 H 2.133193 1.091324 2.187659 3.467712 3.903185 10 C 3.691908 2.447752 1.370938 2.476515 3.770853 11 C 4.230421 3.775834 2.484272 1.383414 2.458061 12 H 3.426004 3.903848 3.470251 2.188860 1.091405 13 H 2.182179 3.395562 3.944820 3.459129 2.137633 14 H 4.957207 4.261446 2.824194 2.182496 3.447917 15 S 4.793452 3.836913 2.900864 3.266036 4.427831 16 O 4.896584 4.157763 2.949437 2.644286 3.794676 17 O 4.558311 3.673406 3.271437 3.907380 4.799389 18 H 4.599583 3.437135 2.158721 2.794538 4.221902 19 H 4.843150 4.619985 3.457140 2.149039 2.688967 6 7 8 9 10 6 C 0.000000 7 H 4.869707 0.000000 8 H 2.182120 4.750755 0.000000 9 H 3.433130 2.427726 2.484447 0.000000 10 C 4.229548 1.078810 4.581680 2.646109 0.000000 11 C 3.702922 4.005024 5.316160 4.650091 2.930537 12 H 2.127787 5.596191 4.300083 4.994560 4.653151 13 H 1.086452 5.929664 2.474951 4.306074 5.314433 14 H 4.623824 3.791298 6.040569 4.977669 2.762001 15 S 5.062273 2.856543 5.656466 4.100505 2.422229 16 O 4.755216 3.632547 5.891510 4.735546 2.809188 17 O 5.084153 3.068141 5.213185 3.706805 2.995091 18 H 4.926203 1.792830 5.548050 3.699607 1.078904 19 H 4.031152 5.068074 5.900187 5.565612 3.998845 11 12 13 14 15 11 C 0.000000 12 H 2.664988 0.000000 13 H 4.592306 2.478792 0.000000 14 H 1.089089 3.699071 5.565316 0.000000 15 S 3.167042 5.080881 6.058290 3.115240 0.000000 16 O 2.037463 4.192643 5.701811 2.059683 1.449923 17 O 4.205180 5.575168 6.008328 4.358990 1.411507 18 H 2.750769 4.937452 6.002751 2.192052 2.595835 19 H 1.079806 2.451767 4.743058 1.820189 3.883239 16 17 18 19 16 O 0.000000 17 O 2.687392 0.000000 18 H 2.675209 3.555369 0.000000 19 H 2.554675 4.903103 3.790599 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 2.521895 -1.236023 0.247292 2 6 0 1.389840 -1.436963 -0.470620 3 6 0 0.500238 -0.334842 -0.830829 4 6 0 0.812900 0.982642 -0.304385 5 6 0 2.052846 1.137521 0.447471 6 6 0 2.877261 0.090374 0.700950 7 1 0 -0.912758 -1.590380 -1.853431 8 1 0 3.182102 -2.061776 0.508680 9 1 0 1.100542 -2.438210 -0.794347 10 6 0 -0.646944 -0.594458 -1.535132 11 6 0 -0.065674 2.046451 -0.405632 12 1 0 2.315618 2.140888 0.787134 13 1 0 3.810340 0.216717 1.242963 14 1 0 -0.804241 2.142647 -1.200225 15 16 0 -2.161158 -0.215572 0.317108 16 8 0 -1.740580 1.171462 0.356170 17 8 0 -1.966018 -1.422019 1.023335 18 1 0 -1.199446 0.166871 -2.063482 19 1 0 0.084991 2.948635 0.168255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954761 0.7839514 0.6543418 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 339.9207662531 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001258 0.004660 0.008071 Ang= -1.08 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) = -0.841493258065E-03 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0000 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 0.002528052 -0.001625579 0.000398738 2 6 -0.002895449 -0.000888099 -0.002564693 3 6 0.003395357 -0.004773933 0.001669822 4 6 0.005553748 0.011528070 0.002044298 5 6 -0.002238626 -0.000062257 -0.003083032 6 6 0.002118994 0.002226719 0.001505162 7 1 -0.000831555 -0.001074408 0.000077199 8 1 -0.000510626 0.000205413 0.000164761 9 1 0.000013663 0.000849357 0.000998900 10 6 0.002483651 0.001393860 -0.001362443 11 6 -0.011444012 -0.012138045 0.007215366 12 1 0.001493557 -0.000395282 -0.000159923 13 1 -0.000396791 -0.000218234 -0.000221959 14 1 -0.000870974 0.000053540 -0.001613118 15 16 -0.005637537 0.005647535 0.017345145 16 8 0.004747350 -0.003568018 -0.014205350 17 8 -0.000398111 0.001155323 -0.006651685 18 1 0.000576518 0.001094063 0.000533178 19 1 0.002312791 0.000589975 -0.002090368 ------------------------------------------------------------------- Cartesian Forces: Max 0.017345145 RMS 0.004712193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012184807 RMS 0.002842063 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.55D-03 DEPred=-3.71D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 2.4942D+00 2.0278D+00 Trust test= 1.23D+00 RLast= 6.76D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01209 0.01464 0.01687 0.02049 Eigenvalues --- 0.02064 0.02081 0.02124 0.02129 0.02151 Eigenvalues --- 0.02345 0.03480 0.04132 0.04546 0.08196 Eigenvalues --- 0.10776 0.11423 0.13011 0.15714 0.15986 Eigenvalues --- 0.15999 0.16022 0.16293 0.18593 0.20820 Eigenvalues --- 0.21997 0.22458 0.22923 0.23932 0.25329 Eigenvalues --- 0.29983 0.32072 0.32595 0.32742 0.33231 Eigenvalues --- 0.34836 0.34947 0.34998 0.35019 0.38914 Eigenvalues --- 0.40521 0.42514 0.43833 0.45181 0.46954 Eigenvalues --- 0.48719 0.55244 0.73434 0.890111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.49357359D-03 EMin= 5.76503975D-03 Quartic linear search produced a step of 0.34041. Iteration 1 RMS(Cart)= 0.05044844 RMS(Int)= 0.00436358 Iteration 2 RMS(Cart)= 0.00836120 RMS(Int)= 0.00085870 Iteration 3 RMS(Cart)= 0.00007282 RMS(Int)= 0.00085484 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00085484 Iteration 1 RMS(Cart)= 0.00035457 RMS(Int)= 0.00005215 Iteration 2 RMS(Cart)= 0.00002214 RMS(Int)= 0.00005365 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00005384 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56148 -0.00132 0.00249 0.00111 0.00371 2.56519 R2 2.73287 0.00186 -0.00296 0.00005 -0.00272 2.73016 R3 2.05804 0.00019 0.00051 0.00114 0.00165 2.05969 R4 2.76173 0.00117 -0.00370 0.00600 0.00223 2.76395 R5 2.06230 -0.00081 0.00002 -0.00209 -0.00207 2.06023 R6 2.74542 0.00435 -0.00944 0.00720 -0.00296 2.74246 R7 2.59070 0.00066 0.00122 0.02482 0.02614 2.61684 R8 2.75585 -0.00063 -0.00103 0.00621 0.00508 2.76093 R9 2.61427 -0.01218 0.00394 -0.01408 -0.01083 2.60344 R10 2.56365 -0.00217 0.00269 -0.00123 0.00154 2.56519 R11 2.06246 -0.00057 -0.00054 -0.00104 -0.00157 2.06088 R12 2.05310 0.00035 -0.00007 0.00112 0.00105 2.05414 R13 2.03866 0.00096 -0.00459 -0.00302 -0.00760 2.03106 R14 4.57735 -0.00323 0.00000 0.00000 0.00000 4.57735 R15 2.03883 0.00122 -0.00248 -0.00081 -0.00329 2.03554 R16 2.05808 -0.00170 -0.00275 -0.01072 -0.01347 2.04461 R17 3.85025 0.00202 0.00000 0.00000 0.00000 3.85025 R18 2.04054 0.00106 0.00020 0.00408 0.00428 2.04482 R19 2.73996 -0.00997 0.01318 -0.03063 -0.01738 2.72258 R20 2.66736 0.00388 0.00255 0.00563 0.00818 2.67554 A1 2.10289 0.00110 -0.00007 0.00468 0.00458 2.10746 A2 2.11883 -0.00014 -0.00342 -0.00319 -0.00661 2.11222 A3 2.06141 -0.00096 0.00349 -0.00140 0.00208 2.06350 A4 2.12601 -0.00045 -0.00287 -0.00256 -0.00574 2.12027 A5 2.11123 0.00081 -0.00045 0.00024 -0.00008 2.11116 A6 2.04588 -0.00035 0.00330 0.00241 0.00585 2.05173 A7 2.05282 -0.00181 0.00461 -0.00282 0.00171 2.05453 A8 2.08653 0.00173 0.00019 0.01401 0.01495 2.10148 A9 2.13883 0.00016 -0.00546 -0.00946 -0.01576 2.12307 A10 2.05569 0.00160 0.00048 0.00572 0.00646 2.06214 A11 2.13430 -0.00250 -0.00074 -0.01299 -0.01557 2.11873 A12 2.08982 0.00089 0.00061 0.00751 0.00962 2.09945 A13 2.13063 -0.00113 -0.00211 -0.00581 -0.00826 2.12237 A14 2.05194 -0.00071 0.00599 0.00304 0.00920 2.06115 A15 2.10036 0.00185 -0.00390 0.00286 -0.00088 2.09948 A16 2.09440 0.00069 0.00048 0.00312 0.00354 2.09795 A17 2.06485 -0.00072 0.00365 0.00006 0.00373 2.06858 A18 2.12394 0.00003 -0.00412 -0.00318 -0.00728 2.11666 A19 2.13244 -0.00086 -0.00915 -0.00422 -0.01348 2.11896 A20 2.14894 -0.00022 -0.01494 -0.00395 -0.01900 2.12993 A21 1.96142 0.00093 0.02061 0.01292 0.03340 1.99482 A22 2.15555 -0.00140 0.00305 -0.00420 -0.00125 2.15431 A23 1.73601 0.00007 -0.01008 -0.01057 -0.02446 1.71155 A24 2.11177 0.00226 -0.00606 0.00997 0.00340 2.11517 A25 1.32147 0.00311 0.01382 0.02990 0.04386 1.36533 A26 1.99170 -0.00047 0.00130 0.00366 0.00505 1.99675 A27 1.84917 -0.00533 0.00741 -0.05888 -0.04910 1.80007 A28 2.44039 -0.01039 0.00201 -0.04933 -0.04732 2.39307 A29 2.26426 -0.00854 -0.00980 -0.04652 -0.06069 2.20357 D1 0.01619 -0.00002 -0.00478 -0.00726 -0.01188 0.00431 D2 -3.11319 -0.00062 0.00019 -0.01617 -0.01567 -3.12886 D3 -3.13734 0.00034 -0.00482 0.00153 -0.00332 -3.14065 D4 0.01647 -0.00027 0.00016 -0.00737 -0.00711 0.00936 D5 0.03868 0.00011 -0.00176 -0.00700 -0.00887 0.02981 D6 -3.10386 -0.00001 0.00074 -0.00584 -0.00520 -3.10907 D7 -3.09136 -0.00024 -0.00168 -0.01550 -0.01714 -3.10850 D8 0.04928 -0.00036 0.00081 -0.01434 -0.01347 0.03581 D9 -0.08165 0.00019 0.00704 0.02565 0.03277 -0.04887 D10 -3.11867 -0.00071 0.01506 0.00816 0.02387 -3.09480 D11 3.04817 0.00078 0.00225 0.03423 0.03640 3.08457 D12 0.01115 -0.00012 0.01027 0.01673 0.02750 0.03865 D13 0.09186 -0.00012 -0.00326 -0.02874 -0.03248 0.05938 D14 -2.96120 -0.00007 -0.00766 -0.03226 -0.03997 -3.00118 D15 3.12553 0.00091 -0.01123 -0.00916 -0.02148 3.10405 D16 0.07246 0.00096 -0.01562 -0.01268 -0.02897 0.04349 D17 -0.02030 -0.00008 -0.01826 0.02334 0.00482 -0.01548 D18 -2.83726 0.00035 -0.00677 0.00245 -0.00461 -2.84187 D19 -3.05195 -0.00091 -0.01034 0.00443 -0.00562 -3.05757 D20 0.41427 -0.00048 0.00115 -0.01645 -0.01505 0.39922 D21 -0.04168 0.00010 -0.00256 0.01578 0.01362 -0.02805 D22 3.07564 0.00043 -0.00314 0.01967 0.01679 3.09243 D23 3.01373 -0.00013 0.00164 0.01813 0.01970 3.03344 D24 -0.15214 0.00020 0.00105 0.02202 0.02287 -0.12927 D25 -0.48060 0.00193 0.03547 0.03499 0.07027 -0.41033 D26 0.89942 0.00564 0.04579 0.06391 0.10707 1.00649 D27 2.90936 0.00006 0.04453 -0.01326 0.02988 2.93924 D28 2.75120 0.00195 0.03100 0.03152 0.06281 2.81401 D29 -2.15197 0.00566 0.04132 0.06044 0.09961 -2.05236 D30 -0.14203 0.00008 0.04006 -0.01673 0.02243 -0.11960 D31 -0.02479 -0.00011 0.00534 0.00244 0.00764 -0.01715 D32 3.11778 0.00002 0.00272 0.00124 0.00386 3.12165 D33 -3.14144 -0.00041 0.00581 -0.00155 0.00427 -3.13717 D34 0.00113 -0.00029 0.00320 -0.00275 0.00049 0.00163 D35 -0.52983 0.00239 -0.10149 -0.05547 -0.15664 -0.68647 D36 1.60549 0.00103 -0.09559 -0.05665 -0.15206 1.45344 D37 -2.73248 0.00204 -0.09305 -0.03711 -0.13152 -2.86400 D38 1.47408 0.00678 0.10955 0.11072 0.22027 1.69435 Item Value Threshold Converged? Maximum Force 0.012097 0.000450 NO RMS Force 0.002844 0.000300 NO Maximum Displacement 0.172193 0.001800 NO RMS Displacement 0.049062 0.001200 NO Predicted change in Energy=-2.168607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343474 1.232154 -0.391105 2 6 0 -0.223818 0.698960 0.160910 3 6 0 0.849946 1.545961 0.679444 4 6 0 0.708815 2.982477 0.529045 5 6 0 -0.525794 3.495938 -0.059759 6 6 0 -1.508683 2.664048 -0.489332 7 1 0 2.137314 -0.087233 1.226552 8 1 0 -2.139458 0.593847 -0.774434 9 1 0 -0.090317 -0.381100 0.226089 10 6 0 2.006561 0.978861 1.187612 11 6 0 1.740549 3.841299 0.838811 12 1 0 -0.650699 4.577090 -0.129433 13 1 0 -2.432861 3.052253 -0.909776 14 1 0 2.538537 3.591275 1.525358 15 16 0 3.361738 1.670672 -0.697085 16 8 0 3.144061 3.067488 -0.419214 17 8 0 2.983768 0.740336 -1.695188 18 1 0 2.686987 1.531961 1.813219 19 1 0 1.705083 4.885031 0.555531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357441 0.000000 3 C 2.460821 1.462620 0.000000 4 C 2.849947 2.493949 1.451246 0.000000 5 C 2.429631 2.821874 2.498297 1.461024 0.000000 6 C 1.444737 2.436240 2.859945 2.460851 1.357440 7 H 4.058753 2.707145 2.150341 3.456913 4.646057 8 H 1.089939 2.134384 3.457863 3.939197 3.396587 9 H 2.133991 1.090229 2.191618 3.470453 3.911875 10 C 3.712040 2.471245 1.384773 2.476355 3.782120 11 C 4.222740 3.767305 2.467215 1.377681 2.462318 12 H 3.425932 3.912342 3.477637 2.196511 1.090571 13 H 2.183700 3.400622 3.946055 3.456183 2.134547 14 H 4.930344 4.225851 2.783922 2.170520 3.451349 15 S 4.735498 3.812688 2.866965 3.203472 4.341738 16 O 4.848423 4.158014 2.963960 2.614736 3.712224 17 O 4.546157 3.706133 3.292584 3.892277 4.752368 18 H 4.603644 3.449174 2.158787 2.768802 4.205617 19 H 4.851117 4.625968 3.449059 2.147781 2.699069 6 7 8 9 10 6 C 0.000000 7 H 4.879252 0.000000 8 H 2.182863 4.770597 0.000000 9 H 3.434606 2.459598 2.480030 0.000000 10 C 4.243694 1.074788 4.602971 2.677857 0.000000 11 C 3.702349 3.967509 5.310646 4.642860 2.895855 12 H 2.127297 5.600680 4.301006 5.002406 4.662927 13 H 1.087006 5.941950 2.479549 4.308783 5.329771 14 H 4.615053 3.712370 6.013091 4.937483 2.687337 15 S 4.975034 2.879206 5.606130 4.120522 2.422229 16 O 4.670729 3.697885 5.844711 4.771831 2.870219 17 O 5.033575 3.152447 5.207369 3.794591 3.053255 18 H 4.918029 1.807791 5.556130 3.727224 1.077164 19 H 4.043859 5.035922 5.913000 5.573520 3.968448 11 12 13 14 15 11 C 0.000000 12 H 2.682713 0.000000 13 H 4.593202 2.471875 0.000000 14 H 1.081963 3.725774 5.561944 0.000000 15 S 3.114298 4.986898 5.960820 3.050513 0.000000 16 O 2.037463 4.094273 5.598476 2.102943 1.440726 17 O 4.193175 5.511953 5.941524 4.324119 1.415837 18 H 2.679227 4.918013 5.994901 2.084629 2.603105 19 H 1.082073 2.472592 4.756972 1.819069 3.826965 16 17 18 19 16 O 0.000000 17 O 2.658842 0.000000 18 H 2.747820 3.608832 0.000000 19 H 2.514806 4.886643 3.713354 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 2.516586 -1.209229 0.262770 2 6 0 1.410219 -1.431760 -0.491602 3 6 0 0.501042 -0.344659 -0.853356 4 6 0 0.786018 0.977150 -0.326360 5 6 0 1.999732 1.155985 0.467054 6 6 0 2.830461 0.117741 0.740155 7 1 0 -0.895426 -1.600860 -1.900162 8 1 0 3.189502 -2.024837 0.527222 9 1 0 1.163727 -2.433664 -0.843779 10 6 0 -0.650388 -0.605501 -1.577074 11 6 0 -0.102865 2.018319 -0.480825 12 1 0 2.237371 2.159001 0.823190 13 1 0 3.741626 0.260316 1.315509 14 1 0 -0.845075 2.056794 -1.267138 15 16 0 -2.114620 -0.222193 0.314035 16 8 0 -1.712244 1.156814 0.424142 17 8 0 -1.953903 -1.412720 1.063307 18 1 0 -1.192589 0.172407 -2.088111 19 1 0 0.019140 2.944902 0.064557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6724040 0.7938655 0.6700147 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 340.3254838774 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003676 0.000045 -0.004421 Ang= 0.66 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) = -0.333990267046E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.003347129 -0.003480318 0.001513400 2 6 -0.001296830 0.001778190 -0.002036111 3 6 0.010714333 -0.011434647 0.005978253 4 6 -0.000623013 0.009559006 0.001847906 5 6 -0.001054707 -0.002741159 -0.001863950 6 6 0.002395146 0.003616332 0.001500652 7 1 0.000685637 -0.002013349 0.000631082 8 1 -0.000441019 0.000648889 0.000039367 9 1 0.000572450 0.000797150 0.000782854 10 6 -0.011594109 0.008345823 -0.010183053 11 6 -0.008684801 -0.004889302 0.001033904 12 1 0.002182570 -0.000285804 0.000251283 13 1 -0.000491775 -0.000759588 -0.000381340 14 1 0.001375327 0.000408612 0.001052697 15 16 -0.002468219 -0.004642037 0.009485111 16 8 0.002293970 0.004407845 -0.006268593 17 8 -0.000489644 0.000921681 -0.003518390 18 1 0.001712056 -0.000387855 0.001158238 19 1 0.001865498 0.000150529 -0.001023309 ------------------------------------------------------------------- Cartesian Forces: Max 0.011594109 RMS 0.004337897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013419083 RMS 0.002237312 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.50D-03 DEPred=-2.17D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 3.4103D+00 1.2402D+00 Trust test= 1.15D+00 RLast= 4.13D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00687 0.01131 0.01359 0.01676 0.02008 Eigenvalues --- 0.02058 0.02082 0.02124 0.02128 0.02150 Eigenvalues --- 0.02430 0.03319 0.03813 0.04368 0.08306 Eigenvalues --- 0.10748 0.11415 0.12596 0.15780 0.15973 Eigenvalues --- 0.16001 0.16007 0.16188 0.16801 0.21093 Eigenvalues --- 0.22015 0.22468 0.23194 0.23944 0.25013 Eigenvalues --- 0.29886 0.32267 0.32575 0.32791 0.32876 Eigenvalues --- 0.34831 0.34942 0.34969 0.35019 0.37723 Eigenvalues --- 0.41078 0.43342 0.44341 0.45766 0.45973 Eigenvalues --- 0.50318 0.57256 0.73046 0.885881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94928124D-03 EMin= 6.86552847D-03 Quartic linear search produced a step of 0.28541. Iteration 1 RMS(Cart)= 0.05447715 RMS(Int)= 0.00163112 Iteration 2 RMS(Cart)= 0.00228411 RMS(Int)= 0.00019628 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00019614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019614 Iteration 1 RMS(Cart)= 0.00004948 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56519 -0.00320 0.00106 -0.00771 -0.00660 2.55860 R2 2.73016 0.00187 -0.00078 0.00165 0.00094 2.73110 R3 2.05969 -0.00007 0.00047 0.00032 0.00079 2.06048 R4 2.76395 -0.00244 0.00064 -0.00201 -0.00138 2.76257 R5 2.06023 -0.00067 -0.00059 -0.00249 -0.00308 2.05716 R6 2.74246 0.00503 -0.00084 0.01336 0.01236 2.75482 R7 2.61684 -0.01342 0.00746 -0.02323 -0.01575 2.60109 R8 2.76093 -0.00330 0.00145 -0.00235 -0.00096 2.75998 R9 2.60344 -0.00522 -0.00309 -0.00175 -0.00494 2.59850 R10 2.56519 -0.00254 0.00044 -0.00533 -0.00488 2.56031 R11 2.06088 -0.00055 -0.00045 -0.00204 -0.00249 2.05840 R12 2.05414 0.00029 0.00030 0.00106 0.00136 2.05550 R13 2.03106 0.00210 -0.00217 0.00616 0.00399 2.03505 R14 4.57735 -0.00344 0.00000 0.00000 0.00000 4.57735 R15 2.03554 0.00156 -0.00094 0.00499 0.00405 2.03960 R16 2.04461 0.00159 -0.00384 0.00162 -0.00223 2.04239 R17 3.85025 0.00208 0.00000 0.00000 0.00000 3.85025 R18 2.04482 0.00035 0.00122 0.00359 0.00481 2.04963 R19 2.72258 0.00186 -0.00496 0.01538 0.01044 2.73302 R20 2.67554 0.00201 0.00234 0.00688 0.00921 2.68476 A1 2.10746 0.00044 0.00131 0.00108 0.00227 2.10973 A2 2.11222 0.00055 -0.00189 0.00280 0.00095 2.11317 A3 2.06350 -0.00099 0.00060 -0.00390 -0.00327 2.06023 A4 2.12027 0.00007 -0.00164 0.00047 -0.00134 2.11893 A5 2.11116 0.00095 -0.00002 0.00342 0.00347 2.11463 A6 2.05173 -0.00102 0.00167 -0.00385 -0.00210 2.04963 A7 2.05453 -0.00066 0.00049 0.00080 0.00092 2.05545 A8 2.10148 -0.00118 0.00427 -0.00618 -0.00185 2.09963 A9 2.12307 0.00182 -0.00450 0.00239 -0.00229 2.12078 A10 2.06214 -0.00003 0.00184 -0.00407 -0.00268 2.05946 A11 2.11873 -0.00008 -0.00444 0.00807 0.00324 2.12197 A12 2.09945 0.00006 0.00275 -0.00699 -0.00413 2.09532 A13 2.12237 -0.00012 -0.00236 0.00216 -0.00046 2.12190 A14 2.06115 -0.00203 0.00263 -0.01152 -0.00876 2.05238 A15 2.09948 0.00216 -0.00025 0.00931 0.00920 2.10868 A16 2.09795 0.00032 0.00101 0.00152 0.00238 2.10033 A17 2.06858 -0.00111 0.00107 -0.00514 -0.00401 2.06457 A18 2.11666 0.00079 -0.00208 0.00364 0.00163 2.11828 A19 2.11896 -0.00008 -0.00385 -0.00929 -0.01333 2.10563 A20 2.12993 0.00151 -0.00542 0.00091 -0.00470 2.12523 A21 1.99482 -0.00140 0.00953 -0.00084 0.00850 2.00332 A22 2.15431 -0.00028 -0.00036 0.00330 0.00253 2.15683 A23 1.71155 0.00036 -0.00698 0.03097 0.02341 1.73496 A24 2.11517 0.00137 0.00097 -0.00327 -0.00245 2.11273 A25 1.36533 0.00098 0.01252 0.02153 0.03398 1.39931 A26 1.99675 -0.00093 0.00144 -0.00269 -0.00086 1.99588 A27 1.80007 -0.00243 -0.01401 -0.04062 -0.05437 1.74570 A28 2.39307 -0.00691 -0.01351 -0.06018 -0.07369 2.31938 A29 2.20357 -0.00537 -0.01732 -0.04103 -0.05897 2.14459 D1 0.00431 0.00029 -0.00339 0.01683 0.01343 0.01774 D2 -3.12886 0.00003 -0.00447 0.01081 0.00638 -3.12248 D3 -3.14065 0.00021 -0.00095 0.00656 0.00555 -3.13510 D4 0.00936 -0.00005 -0.00203 0.00055 -0.00150 0.00786 D5 0.02981 -0.00012 -0.00253 -0.01592 -0.01853 0.01128 D6 -3.10907 -0.00029 -0.00148 -0.02276 -0.02431 -3.13337 D7 -3.10850 -0.00004 -0.00489 -0.00595 -0.01089 -3.11939 D8 0.03581 -0.00022 -0.00385 -0.01279 -0.01667 0.01914 D9 -0.04887 0.00004 0.00935 0.01451 0.02390 -0.02498 D10 -3.09480 0.00026 0.00681 0.04908 0.05601 -3.03879 D11 3.08457 0.00030 0.01039 0.02036 0.03072 3.11530 D12 0.03865 0.00051 0.00785 0.05493 0.06283 0.10148 D13 0.05938 -0.00039 -0.00927 -0.04530 -0.05464 0.00474 D14 -3.00118 0.00025 -0.01141 -0.00266 -0.01403 -3.01520 D15 3.10405 -0.00078 -0.00613 -0.08083 -0.08714 3.01691 D16 0.04349 -0.00014 -0.00827 -0.03818 -0.04652 -0.00303 D17 -0.01548 -0.00030 0.00138 -0.04694 -0.04557 -0.06105 D18 -2.84187 -0.00019 -0.00131 -0.01092 -0.01229 -2.85416 D19 -3.05757 0.00007 -0.00160 -0.01087 -0.01242 -3.06999 D20 0.39922 0.00018 -0.00430 0.02515 0.02086 0.42008 D21 -0.02805 0.00053 0.00389 0.04772 0.05159 0.02354 D22 3.09243 0.00069 0.00479 0.04542 0.05015 -3.14061 D23 3.03344 -0.00011 0.00562 0.00629 0.01197 3.04540 D24 -0.12927 0.00004 0.00653 0.00399 0.01053 -0.11874 D25 -0.41033 -0.00001 0.02006 -0.03358 -0.01361 -0.42393 D26 1.00649 0.00138 0.03056 0.01237 0.04258 1.04907 D27 2.93924 -0.00083 0.00853 -0.01712 -0.00880 2.93045 D28 2.81401 0.00065 0.01793 0.00981 0.02776 2.84177 D29 -2.05236 0.00204 0.02843 0.05576 0.08394 -1.96842 D30 -0.11960 -0.00017 0.00640 0.02628 0.03257 -0.08704 D31 -0.01715 -0.00024 0.00218 -0.01699 -0.01489 -0.03204 D32 3.12165 -0.00006 0.00110 -0.00997 -0.00894 3.11271 D33 -3.13717 -0.00034 0.00122 -0.01438 -0.01319 3.13283 D34 0.00163 -0.00016 0.00014 -0.00737 -0.00724 -0.00561 D35 -0.68647 0.00128 -0.04471 0.03418 -0.01081 -0.69728 D36 1.45344 0.00097 -0.04340 0.03345 -0.00918 1.44426 D37 -2.86400 0.00047 -0.03754 0.03946 0.00130 -2.86269 D38 1.69435 0.00303 0.06287 0.03556 0.09843 1.79278 Item Value Threshold Converged? Maximum Force 0.013433 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.251278 0.001800 NO RMS Displacement 0.054508 0.001200 NO Predicted change in Energy=-1.162450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350367 1.223668 -0.362234 2 6 0 -0.246284 0.685533 0.207496 3 6 0 0.837942 1.526794 0.711332 4 6 0 0.707863 2.970018 0.552164 5 6 0 -0.497596 3.482693 -0.093701 6 6 0 -1.485202 2.654798 -0.511869 7 1 0 2.105539 -0.114512 1.225776 8 1 0 -2.158561 0.591329 -0.730814 9 1 0 -0.132105 -0.392523 0.306529 10 6 0 2.001319 0.956158 1.175569 11 6 0 1.739686 3.824547 0.861883 12 1 0 -0.587516 4.561977 -0.210062 13 1 0 -2.393309 3.042110 -0.968457 14 1 0 2.526318 3.582650 1.562447 15 16 0 3.344197 1.714529 -0.692249 16 8 0 3.151513 3.123520 -0.429071 17 8 0 2.971788 0.873306 -1.774877 18 1 0 2.701338 1.507885 1.784238 19 1 0 1.711694 4.866837 0.563145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353950 0.000000 3 C 2.456243 1.461888 0.000000 4 C 2.849943 2.499612 1.457789 0.000000 5 C 2.429511 2.824532 2.501456 1.460517 0.000000 6 C 1.445234 2.435243 2.857554 2.457858 1.354859 7 H 4.031847 2.684779 2.136666 3.452764 4.632194 8 H 1.090359 2.132160 3.454550 3.939618 3.394806 9 H 2.131545 1.088601 2.188295 3.474560 3.912937 10 C 3.697324 2.462138 1.376440 2.473317 3.773461 11 C 4.220363 3.771698 2.472949 1.375065 2.456713 12 H 3.427740 3.913772 3.477533 2.189368 1.089256 13 H 2.182193 3.397946 3.944472 3.454672 2.133786 14 H 4.929288 4.232789 2.793126 2.168587 3.449185 15 S 4.731679 3.841865 2.878645 3.174125 4.271304 16 O 4.886801 4.230132 3.033589 2.637766 3.682047 17 O 4.560629 3.784316 3.340895 3.864799 4.655306 18 H 4.593956 3.442506 2.150285 2.762205 4.202344 19 H 4.848218 4.630708 3.455616 2.146093 2.688542 6 7 8 9 10 6 C 0.000000 7 H 4.856121 0.000000 8 H 2.181571 4.744367 0.000000 9 H 3.433193 2.435027 2.480035 0.000000 10 C 4.229499 1.076901 4.590425 2.669395 0.000000 11 C 3.695323 3.972714 5.309117 4.647118 2.897328 12 H 2.129380 5.584240 4.301792 5.002134 4.650159 13 H 1.087723 5.917648 2.473441 4.305269 5.316089 14 H 4.610423 3.736230 6.012915 4.944345 2.706245 15 S 4.923387 2.925489 5.616352 4.185917 2.422229 16 O 4.661081 3.783839 5.890665 4.866807 2.931770 17 O 4.963231 3.275682 5.243097 3.945722 3.107057 18 H 4.910665 1.816322 5.548350 3.718006 1.079308 19 H 4.033474 5.040638 5.910429 5.579096 3.968924 11 12 13 14 15 11 C 0.000000 12 H 2.666222 0.000000 13 H 4.587375 2.479122 0.000000 14 H 1.080784 3.714409 5.558813 0.000000 15 S 3.072777 4.878405 5.895569 3.040141 0.000000 16 O 2.037463 4.012164 5.571590 2.137244 1.446253 17 O 4.144925 5.359439 5.842798 4.321657 1.420713 18 H 2.672533 4.911341 5.990543 2.093913 2.566896 19 H 1.084617 2.444822 4.746207 1.819712 3.765385 16 17 18 19 16 O 0.000000 17 O 2.628109 0.000000 18 H 2.776989 3.625345 0.000000 19 H 2.469154 4.796089 3.708506 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 2.555995 -1.137724 0.284527 2 6 0 1.484412 -1.414110 -0.495538 3 6 0 0.532829 -0.372864 -0.879483 4 6 0 0.756499 0.973757 -0.367883 5 6 0 1.917944 1.197581 0.488888 6 6 0 2.784505 0.198902 0.784446 7 1 0 -0.793119 -1.712770 -1.885393 8 1 0 3.265691 -1.917356 0.562712 9 1 0 1.298247 -2.422838 -0.860040 10 6 0 -0.611901 -0.698924 -1.570761 11 6 0 -0.163986 1.977763 -0.556252 12 1 0 2.078225 2.205992 0.868228 13 1 0 3.662912 0.375479 1.401180 14 1 0 -0.883246 1.985649 -1.362910 15 16 0 -2.093105 -0.257635 0.294310 16 8 0 -1.762558 1.146720 0.395164 17 8 0 -1.911769 -1.359208 1.172990 18 1 0 -1.193716 0.046913 -2.090498 19 1 0 -0.088466 2.914714 -0.015128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582224 0.7928684 0.6787155 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 340.2514702717 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.016166 0.002983 -0.012514 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.449724848659E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 0.000030342 -0.002462667 -0.000311986 2 6 -0.000061554 0.001216377 0.000303958 3 6 0.006235675 -0.002994337 0.000030965 4 6 0.000494698 0.003868968 -0.001072664 5 6 -0.000087440 -0.001834293 0.000657446 6 6 0.000008737 0.002714234 0.000137133 7 1 0.002784973 -0.001239692 -0.000116866 8 1 -0.000447903 0.000588064 -0.000049173 9 1 0.000527860 -0.000156526 0.000581126 10 6 -0.006558202 0.006495485 -0.003983956 11 6 -0.007529002 -0.001688622 0.000965330 12 1 0.001080928 0.000438303 0.000096574 13 1 -0.000261939 -0.000646783 -0.000370997 14 1 0.001760429 0.000044837 0.000841741 15 16 -0.001536987 -0.004030620 0.003011159 16 8 0.000301507 0.001444523 -0.001394065 17 8 -0.000352207 0.000370370 -0.000463993 18 1 0.001866191 -0.001705168 0.001279448 19 1 0.001743895 -0.000422455 -0.000141180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007529002 RMS 0.002311400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381802 RMS 0.001332335 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.16D-03 DEPred=-1.16D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 3.4103D+00 7.8017D-01 Trust test= 9.96D-01 RLast= 2.60D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00663 0.01279 0.01388 0.01669 0.01994 Eigenvalues --- 0.02066 0.02087 0.02124 0.02128 0.02153 Eigenvalues --- 0.02529 0.03626 0.03801 0.04645 0.08514 Eigenvalues --- 0.10778 0.11568 0.12553 0.14387 0.15939 Eigenvalues --- 0.15999 0.16028 0.16031 0.16422 0.21116 Eigenvalues --- 0.22013 0.22459 0.22652 0.23884 0.24766 Eigenvalues --- 0.29459 0.31688 0.32478 0.32675 0.32831 Eigenvalues --- 0.34840 0.34947 0.34983 0.35018 0.37552 Eigenvalues --- 0.40938 0.42999 0.43517 0.45742 0.46260 Eigenvalues --- 0.49717 0.58298 0.70476 0.884761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.93277822D-04 EMin= 6.62655224D-03 Quartic linear search produced a step of 0.03676. Iteration 1 RMS(Cart)= 0.02566853 RMS(Int)= 0.00036468 Iteration 2 RMS(Cart)= 0.00043390 RMS(Int)= 0.00013063 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013063 Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 0.00081 -0.00024 0.00062 0.00039 2.55898 R2 2.73110 0.00189 0.00003 0.00545 0.00549 2.73659 R3 2.06048 0.00001 0.00003 0.00009 0.00012 2.06060 R4 2.76257 -0.00054 -0.00005 -0.00117 -0.00123 2.76134 R5 2.05716 0.00026 -0.00011 0.00030 0.00018 2.05734 R6 2.75482 -0.00002 0.00045 0.00558 0.00596 2.76078 R7 2.60109 -0.00437 -0.00058 -0.01517 -0.01574 2.58536 R8 2.75998 -0.00158 -0.00004 -0.00475 -0.00479 2.75519 R9 2.59850 -0.00438 -0.00018 -0.01664 -0.01689 2.58161 R10 2.56031 -0.00015 -0.00018 -0.00108 -0.00125 2.55906 R11 2.05840 0.00033 -0.00009 0.00066 0.00057 2.05897 R12 2.05550 0.00014 0.00005 0.00089 0.00094 2.05644 R13 2.03505 0.00150 0.00015 0.00722 0.00737 2.04242 R14 4.57735 -0.00425 0.00000 0.00000 0.00000 4.57735 R15 2.03960 0.00106 0.00015 0.00451 0.00466 2.04425 R16 2.04239 0.00182 -0.00008 0.00705 0.00696 2.04935 R17 3.85025 0.00218 0.00000 0.00000 0.00000 3.85025 R18 2.04963 -0.00041 0.00018 -0.00138 -0.00120 2.04843 R19 2.73302 0.00246 0.00038 0.00723 0.00763 2.74065 R20 2.68476 0.00023 0.00034 0.00109 0.00143 2.68619 A1 2.10973 -0.00031 0.00008 -0.00011 -0.00004 2.10969 A2 2.11317 0.00089 0.00003 0.00634 0.00638 2.11955 A3 2.06023 -0.00058 -0.00012 -0.00617 -0.00629 2.05394 A4 2.11893 0.00028 -0.00005 0.00225 0.00217 2.12109 A5 2.11463 0.00058 0.00013 0.00441 0.00455 2.11917 A6 2.04963 -0.00086 -0.00008 -0.00665 -0.00672 2.04291 A7 2.05545 -0.00074 0.00003 -0.00466 -0.00469 2.05076 A8 2.09963 0.00087 -0.00007 0.00496 0.00489 2.10452 A9 2.12078 -0.00008 -0.00008 0.00235 0.00210 2.12288 A10 2.05946 0.00132 -0.00010 0.00433 0.00424 2.06371 A11 2.12197 -0.00320 0.00012 -0.01504 -0.01511 2.10687 A12 2.09532 0.00185 -0.00015 0.01052 0.01050 2.10582 A13 2.12190 -0.00002 -0.00002 -0.00009 -0.00017 2.12174 A14 2.05238 -0.00108 -0.00032 -0.01024 -0.01057 2.04181 A15 2.10868 0.00111 0.00034 0.01057 0.01091 2.11959 A16 2.10033 -0.00052 0.00009 -0.00137 -0.00130 2.09903 A17 2.06457 -0.00049 -0.00015 -0.00612 -0.00626 2.05831 A18 2.11828 0.00102 0.00006 0.00748 0.00755 2.12583 A19 2.10563 0.00178 -0.00049 0.01291 0.01208 2.11771 A20 2.12523 0.00207 -0.00017 0.02122 0.02071 2.14594 A21 2.00332 -0.00328 0.00031 -0.02077 -0.02082 1.98251 A22 2.15683 -0.00040 0.00009 0.00249 0.00243 2.15926 A23 1.73496 -0.00245 0.00086 -0.02172 -0.02114 1.71382 A24 2.11273 0.00174 -0.00009 0.01240 0.01192 2.12465 A25 1.39931 0.00154 0.00125 0.01304 0.01434 1.41366 A26 1.99588 -0.00103 -0.00003 -0.00803 -0.00819 1.98770 A27 1.74570 -0.00072 -0.00200 -0.02552 -0.02714 1.71856 A28 2.31938 -0.00175 -0.00271 -0.01880 -0.02151 2.29788 A29 2.14459 0.00116 -0.00217 -0.00197 -0.00459 2.14000 D1 0.01774 -0.00011 0.00049 -0.00695 -0.00645 0.01129 D2 -3.12248 -0.00033 0.00023 -0.01218 -0.01195 -3.13443 D3 -3.13510 0.00008 0.00020 0.00009 0.00030 -3.13480 D4 0.00786 -0.00015 -0.00006 -0.00513 -0.00519 0.00267 D5 0.01128 0.00008 -0.00068 -0.00447 -0.00519 0.00609 D6 -3.13337 -0.00010 -0.00089 -0.00680 -0.00773 -3.14111 D7 -3.11939 -0.00011 -0.00040 -0.01138 -0.01178 -3.13117 D8 0.01914 -0.00029 -0.00061 -0.01371 -0.01432 0.00482 D9 -0.02498 0.00003 0.00088 0.01574 0.01661 -0.00837 D10 -3.03879 -0.00044 0.00206 -0.00747 -0.00535 -3.04414 D11 3.11530 0.00024 0.00113 0.02079 0.02188 3.13717 D12 0.10148 -0.00023 0.00231 -0.00242 -0.00008 0.10141 D13 0.00474 0.00009 -0.00201 -0.01328 -0.01534 -0.01060 D14 -3.01520 0.00023 -0.00052 -0.01227 -0.01281 -3.02802 D15 3.01691 0.00063 -0.00320 0.01042 0.00707 3.02398 D16 -0.00303 0.00078 -0.00171 0.01143 0.00959 0.00657 D17 -0.06105 0.00167 -0.00167 0.06238 0.06076 -0.00029 D18 -2.85416 0.00036 -0.00045 0.02042 0.01993 -2.83422 D19 -3.06999 0.00123 -0.00046 0.03880 0.03838 -3.03161 D20 0.42008 -0.00008 0.00077 -0.00316 -0.00245 0.41763 D21 0.02354 -0.00011 0.00190 0.00258 0.00454 0.02808 D22 -3.14061 0.00031 0.00184 0.01503 0.01685 -3.12375 D23 3.04540 -0.00062 0.00044 -0.00026 0.00017 3.04557 D24 -0.11874 -0.00020 0.00039 0.01220 0.01248 -0.10626 D25 -0.42393 0.00092 -0.00050 0.02254 0.02205 -0.40188 D26 1.04907 0.00114 0.00157 0.02436 0.02573 1.07480 D27 2.93045 -0.00077 -0.00032 -0.01720 -0.01775 2.91270 D28 2.84177 0.00112 0.00102 0.02404 0.02512 2.86689 D29 -1.96842 0.00134 0.00309 0.02587 0.02880 -1.93962 D30 -0.08704 -0.00058 0.00120 -0.01569 -0.01468 -0.10171 D31 -0.03204 0.00005 -0.00055 0.00658 0.00603 -0.02601 D32 3.11271 0.00024 -0.00033 0.00901 0.00870 3.12141 D33 3.13283 -0.00036 -0.00048 -0.00599 -0.00655 3.12627 D34 -0.00561 -0.00017 -0.00027 -0.00357 -0.00388 -0.00949 D35 -0.69728 0.00085 -0.00040 -0.03909 -0.03922 -0.73650 D36 1.44426 0.00082 -0.00034 -0.03328 -0.03358 1.41068 D37 -2.86269 0.00003 0.00005 -0.03707 -0.03740 -2.90009 D38 1.79278 -0.00004 0.00362 0.03578 0.03940 1.83219 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.092491 0.001800 NO RMS Displacement 0.025848 0.001200 NO Predicted change in Energy=-4.629957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337425 1.221542 -0.368290 2 6 0 -0.236887 0.688064 0.213048 3 6 0 0.846403 1.530395 0.715218 4 6 0 0.705221 2.975969 0.557928 5 6 0 -0.493330 3.484775 -0.098047 6 6 0 -1.473836 2.654581 -0.526106 7 1 0 2.135995 -0.101811 1.215891 8 1 0 -2.147801 0.591901 -0.736887 9 1 0 -0.122174 -0.388212 0.330230 10 6 0 1.998405 0.970001 1.195403 11 6 0 1.732132 3.816693 0.881874 12 1 0 -0.569618 4.564811 -0.219870 13 1 0 -2.378311 3.031485 -0.999494 14 1 0 2.525208 3.559006 1.575201 15 16 0 3.302793 1.707992 -0.707524 16 8 0 3.107668 3.122019 -0.451012 17 8 0 2.922844 0.885140 -1.802569 18 1 0 2.698963 1.508398 1.819566 19 1 0 1.732007 4.858569 0.582687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354155 0.000000 3 C 2.457333 1.461238 0.000000 4 C 2.847507 2.498203 1.460943 0.000000 5 C 2.430587 2.825621 2.505172 1.457982 0.000000 6 C 1.448142 2.437946 2.861501 2.454935 1.354197 7 H 4.040488 2.694470 2.139584 3.457277 4.637175 8 H 1.090422 2.136168 3.457548 3.937011 3.393245 9 H 2.134496 1.088697 2.183441 3.471908 3.914232 10 C 3.692719 2.457853 1.368111 2.470346 3.769065 11 C 4.209501 3.756686 2.457529 1.366128 2.454200 12 H 3.433512 3.915009 3.476663 2.180505 1.089559 13 H 2.181228 3.398173 3.948708 3.454970 2.138045 14 H 4.915366 4.210337 2.770057 2.164978 3.452077 15 S 4.677963 3.796978 2.844220 3.155395 4.235442 16 O 4.835028 4.189410 3.001112 2.609797 3.636393 17 O 4.507794 3.753059 3.326742 3.855044 4.618846 18 H 4.600155 3.445732 2.156860 2.778580 4.215927 19 H 4.853218 4.626693 3.446534 2.144547 2.702374 6 7 8 9 10 6 C 0.000000 7 H 4.864477 0.000000 8 H 2.180208 4.758727 0.000000 9 H 3.437862 2.442489 2.490486 0.000000 10 C 4.225857 1.080802 4.589959 2.662729 0.000000 11 C 3.689328 3.953398 5.298448 4.628606 2.876258 12 H 2.135502 5.582036 4.306040 5.003525 4.639009 13 H 1.088223 5.924901 2.464482 4.307279 5.312527 14 H 4.607149 3.698943 5.998872 4.913157 2.669217 15 S 4.872898 2.887271 5.563766 4.147458 2.422229 16 O 4.605899 3.757099 5.839792 4.833626 2.927854 17 O 4.908266 3.271744 5.189711 3.929681 3.138412 18 H 4.922211 1.809456 5.555766 3.711343 1.081773 19 H 4.045294 5.016924 5.915964 5.570496 3.945548 11 12 13 14 15 11 C 0.000000 12 H 2.659244 0.000000 13 H 4.588229 2.496052 0.000000 14 H 1.084469 3.716433 5.563437 0.000000 15 S 3.072423 4.836817 5.840534 3.040021 0.000000 16 O 2.037463 3.956957 5.514072 2.153081 1.450291 17 O 4.149462 5.314340 5.775290 4.326316 1.421468 18 H 2.672500 4.917783 6.003800 2.072414 2.605884 19 H 1.083982 2.455172 4.768254 1.817447 3.749420 16 17 18 19 16 O 0.000000 17 O 2.620018 0.000000 18 H 2.815375 3.682179 0.000000 19 H 2.444705 4.784943 3.699800 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 2.526515 -1.149369 0.271744 2 6 0 1.460484 -1.405532 -0.523047 3 6 0 0.513444 -0.356025 -0.893003 4 6 0 0.751815 0.984766 -0.364028 5 6 0 1.904340 1.188594 0.505368 6 6 0 2.759090 0.179716 0.797631 7 1 0 -0.837666 -1.671084 -1.904409 8 1 0 3.235814 -1.932297 0.541815 9 1 0 1.273514 -2.402752 -0.917833 10 6 0 -0.617316 -0.657172 -1.601821 11 6 0 -0.159972 1.983512 -0.557559 12 1 0 2.053037 2.192413 0.902074 13 1 0 3.630745 0.331968 1.431086 14 1 0 -0.886485 1.987649 -1.362689 15 16 0 -2.067521 -0.267641 0.298801 16 8 0 -1.730826 1.137272 0.426083 17 8 0 -1.883297 -1.367053 1.180802 18 1 0 -1.195933 0.088001 -2.131114 19 1 0 -0.110107 2.915666 -0.006542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6437901 0.8045031 0.6910537 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 340.8503186300 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006371 -0.001587 0.000728 Ang= -0.76 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) = -0.479093375463E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.000257321 -0.000932786 0.000291030 2 6 -0.000925050 0.000374806 -0.000946834 3 6 -0.002012480 0.000779234 0.000583910 4 6 -0.003413488 -0.002929369 -0.000374124 5 6 -0.000763683 -0.000901476 -0.000613164 6 6 -0.000047549 0.001046192 -0.000178719 7 1 0.000691057 -0.000058381 0.001078982 8 1 0.000051112 0.000200083 0.000129034 9 1 0.000002998 -0.000291011 0.000009845 10 6 0.002546201 -0.000108577 -0.003388393 11 6 0.000800097 0.004377612 0.001992385 12 1 -0.000209263 0.000292536 -0.000026257 13 1 0.000235405 -0.000199115 0.000033027 14 1 0.000476634 0.000464907 0.000203541 15 16 -0.000831779 0.000446494 0.002801598 16 8 0.002575159 -0.001574550 -0.001793580 17 8 -0.000614491 -0.000464289 0.000070592 18 1 0.000575283 -0.000852174 -0.000392991 19 1 0.000606517 0.000329867 0.000520117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377612 RMS 0.001318291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006427148 RMS 0.001064605 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 DE= -2.94D-04 DEPred=-4.63D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.4103D+00 4.4207D-01 Trust test= 6.34D-01 RLast= 1.47D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.01244 0.01345 0.01671 0.01966 Eigenvalues --- 0.02066 0.02087 0.02125 0.02128 0.02153 Eigenvalues --- 0.02552 0.03634 0.03741 0.04636 0.08501 Eigenvalues --- 0.10506 0.11096 0.12421 0.13875 0.15916 Eigenvalues --- 0.15998 0.16010 0.16036 0.16399 0.21383 Eigenvalues --- 0.22024 0.22452 0.22741 0.23963 0.25290 Eigenvalues --- 0.30886 0.31582 0.32555 0.32670 0.32999 Eigenvalues --- 0.34840 0.34950 0.34999 0.35025 0.37830 Eigenvalues --- 0.40818 0.43420 0.45363 0.45717 0.46265 Eigenvalues --- 0.49609 0.58506 0.79443 0.885011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.46939385D-04 EMin= 7.70614083D-03 Quartic linear search produced a step of -0.25712. Iteration 1 RMS(Cart)= 0.01511282 RMS(Int)= 0.00015775 Iteration 2 RMS(Cart)= 0.00019729 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002983 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55898 -0.00068 -0.00010 -0.00122 -0.00131 2.55767 R2 2.73659 0.00017 -0.00141 0.00292 0.00151 2.73810 R3 2.06060 -0.00020 -0.00003 -0.00030 -0.00033 2.06027 R4 2.76134 0.00088 0.00032 0.00221 0.00252 2.76386 R5 2.05734 0.00029 -0.00005 0.00074 0.00070 2.05804 R6 2.76078 0.00142 -0.00153 0.00354 0.00199 2.76278 R7 2.58536 0.00254 0.00405 -0.00395 0.00010 2.58546 R8 2.75519 0.00105 0.00123 0.00149 0.00272 2.75790 R9 2.58161 0.00643 0.00434 0.00529 0.00962 2.59122 R10 2.55906 -0.00048 0.00032 -0.00172 -0.00140 2.55766 R11 2.05897 0.00031 -0.00015 0.00099 0.00084 2.05981 R12 2.05644 -0.00028 -0.00024 -0.00030 -0.00054 2.05590 R13 2.04242 0.00017 -0.00190 0.00254 0.00064 2.04306 R14 4.57735 -0.00261 0.00000 0.00000 0.00000 4.57735 R15 2.04425 -0.00028 -0.00120 0.00081 -0.00038 2.04387 R16 2.04935 0.00037 -0.00179 0.00264 0.00085 2.05020 R17 3.85025 0.00262 0.00000 0.00000 0.00000 3.85025 R18 2.04843 0.00017 0.00031 0.00011 0.00041 2.04884 R19 2.74065 -0.00091 -0.00196 -0.00050 -0.00246 2.73819 R20 2.68619 0.00038 -0.00037 0.00094 0.00057 2.68676 A1 2.10969 -0.00005 0.00001 -0.00075 -0.00074 2.10895 A2 2.11955 0.00013 -0.00164 0.00329 0.00166 2.12120 A3 2.05394 -0.00008 0.00162 -0.00255 -0.00093 2.05301 A4 2.12109 0.00043 -0.00056 0.00212 0.00156 2.12266 A5 2.11917 -0.00025 -0.00117 0.00110 -0.00007 2.11911 A6 2.04291 -0.00018 0.00173 -0.00323 -0.00150 2.04141 A7 2.05076 -0.00014 0.00121 -0.00152 -0.00030 2.05046 A8 2.10452 -0.00087 -0.00126 -0.00100 -0.00224 2.10228 A9 2.12288 0.00096 -0.00054 0.00214 0.00159 2.12447 A10 2.06371 -0.00099 -0.00109 -0.00167 -0.00277 2.06094 A11 2.10687 0.00174 0.00388 0.00079 0.00463 2.11150 A12 2.10582 -0.00076 -0.00270 0.00014 -0.00253 2.10329 A13 2.12174 0.00070 0.00004 0.00265 0.00269 2.12443 A14 2.04181 -0.00018 0.00272 -0.00439 -0.00167 2.04015 A15 2.11959 -0.00052 -0.00281 0.00174 -0.00105 2.11853 A16 2.09903 0.00005 0.00033 -0.00096 -0.00063 2.09840 A17 2.05831 -0.00013 0.00161 -0.00256 -0.00095 2.05736 A18 2.12583 0.00008 -0.00194 0.00353 0.00159 2.12742 A19 2.11771 0.00078 -0.00311 0.00762 0.00460 2.12231 A20 2.14594 0.00070 -0.00532 0.00891 0.00367 2.14960 A21 1.98251 -0.00142 0.00535 -0.01454 -0.00910 1.97341 A22 2.15926 0.00064 -0.00063 0.00241 0.00182 2.16108 A23 1.71382 0.00074 0.00544 0.00458 0.00992 1.72374 A24 2.12465 0.00003 -0.00307 0.00528 0.00231 2.12696 A25 1.41366 -0.00114 -0.00369 -0.00147 -0.00518 1.40848 A26 1.98770 -0.00071 0.00211 -0.00696 -0.00483 1.98287 A27 1.71856 0.00052 0.00698 -0.00896 -0.00198 1.71658 A28 2.29788 0.00038 0.00553 -0.00862 -0.00309 2.29478 A29 2.14000 -0.00234 0.00118 -0.00631 -0.00521 2.13480 D1 0.01129 0.00015 0.00166 0.00304 0.00470 0.01599 D2 -3.13443 0.00032 0.00307 0.00096 0.00405 -3.13037 D3 -3.13480 -0.00002 -0.00008 0.00315 0.00306 -3.13173 D4 0.00267 0.00015 0.00133 0.00108 0.00242 0.00509 D5 0.00609 -0.00023 0.00133 -0.00628 -0.00494 0.00115 D6 -3.14111 -0.00014 0.00199 -0.00665 -0.00466 3.13742 D7 -3.13117 -0.00007 0.00303 -0.00640 -0.00338 -3.13455 D8 0.00482 0.00002 0.00368 -0.00677 -0.00309 0.00173 D9 -0.00837 0.00014 -0.00427 0.00619 0.00194 -0.00643 D10 -3.04414 0.00065 0.00138 0.00995 0.01134 -3.03280 D11 3.13717 -0.00002 -0.00563 0.00817 0.00255 3.13973 D12 0.10141 0.00049 0.00002 0.01193 0.01196 0.11336 D13 -0.01060 -0.00034 0.00394 -0.01206 -0.00811 -0.01871 D14 -3.02802 -0.00025 0.00329 -0.00529 -0.00198 -3.02999 D15 3.02398 -0.00097 -0.00182 -0.01606 -0.01789 3.00609 D16 0.00657 -0.00088 -0.00247 -0.00930 -0.01176 -0.00519 D17 -0.00029 -0.00076 -0.01562 -0.00635 -0.02200 -0.02229 D18 -2.83422 -0.00076 -0.00513 -0.01196 -0.01709 -2.85131 D19 -3.03161 -0.00015 -0.00987 -0.00220 -0.01206 -3.04367 D20 0.41763 -0.00016 0.00063 -0.00780 -0.00715 0.41049 D21 0.02808 0.00029 -0.00117 0.00937 0.00821 0.03628 D22 -3.12375 0.00006 -0.00433 0.00990 0.00557 -3.11818 D23 3.04557 0.00038 -0.00004 0.00266 0.00263 3.04821 D24 -0.10626 0.00015 -0.00321 0.00318 0.00000 -0.10626 D25 -0.40188 -0.00054 -0.00567 -0.00125 -0.00693 -0.40882 D26 1.07480 -0.00137 -0.00662 0.00018 -0.00650 1.06830 D27 2.91270 -0.00023 0.00456 -0.00594 -0.00137 2.91133 D28 2.86689 -0.00043 -0.00646 0.00581 -0.00065 2.86624 D29 -1.93962 -0.00126 -0.00740 0.00724 -0.00022 -1.93984 D30 -0.10171 -0.00012 0.00377 0.00112 0.00491 -0.09680 D31 -0.02601 -0.00001 -0.00155 -0.00019 -0.00174 -0.02776 D32 3.12141 -0.00010 -0.00224 0.00022 -0.00203 3.11938 D33 3.12627 0.00022 0.00168 -0.00070 0.00101 3.12728 D34 -0.00949 0.00013 0.00100 -0.00029 0.00072 -0.00877 D35 -0.73650 -0.00071 0.01008 0.02806 0.03806 -0.69844 D36 1.41068 -0.00021 0.00863 0.02996 0.03858 1.44926 D37 -2.90009 -0.00109 0.00962 0.02372 0.03341 -2.86668 D38 1.83219 -0.00132 -0.01013 -0.03373 -0.04387 1.78832 Item Value Threshold Converged? Maximum Force 0.006508 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.061988 0.001800 NO RMS Displacement 0.015161 0.001200 NO Predicted change in Energy=-1.144547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340965 1.217828 -0.364615 2 6 0 -0.242218 0.685002 0.219086 3 6 0 0.844321 1.526335 0.719795 4 6 0 0.706048 2.972963 0.559842 5 6 0 -0.489394 3.479309 -0.106819 6 6 0 -1.471408 2.651047 -0.532822 7 1 0 2.131569 -0.110840 1.223291 8 1 0 -2.154222 0.589878 -0.729213 9 1 0 -0.129672 -0.391352 0.340981 10 6 0 1.998509 0.961554 1.189636 11 6 0 1.734375 3.820350 0.883440 12 1 0 -0.561977 4.559225 -0.235731 13 1 0 -2.372943 3.027067 -1.011829 14 1 0 2.525008 3.570825 1.583213 15 16 0 3.302548 1.717822 -0.706341 16 8 0 3.130641 3.129762 -0.429871 17 8 0 2.890041 0.916448 -1.805920 18 1 0 2.713102 1.496621 1.800254 19 1 0 1.734897 4.861476 0.580869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353460 0.000000 3 C 2.458982 1.462572 0.000000 4 C 2.850505 2.500018 1.461998 0.000000 5 C 2.430211 2.824085 2.505233 1.459419 0.000000 6 C 1.448940 2.437541 2.862975 2.457409 1.353458 7 H 4.042931 2.697528 2.142629 3.461520 4.639807 8 H 1.090247 2.136370 3.459455 3.939784 3.392320 9 H 2.134140 1.089066 2.183961 3.473463 3.913047 10 C 3.692351 2.457500 1.368166 2.472421 3.769555 11 C 4.217638 3.765460 2.466066 1.371217 2.458062 12 H 3.433419 3.913912 3.476942 2.181066 1.090002 13 H 2.181103 3.397117 3.949874 3.457349 2.138065 14 H 4.927106 4.224495 2.783907 2.171024 3.457051 15 S 4.682840 3.806376 2.848406 3.149669 4.223871 16 O 4.863641 4.215943 3.019929 2.623503 3.651191 17 O 4.479911 3.737013 3.306988 3.820460 4.569003 18 H 4.604328 3.448584 2.158846 2.783249 4.221843 19 H 4.861176 4.634954 3.454793 2.150686 2.707539 6 7 8 9 10 6 C 0.000000 7 H 4.867586 0.000000 8 H 2.180188 4.761436 0.000000 9 H 3.438020 2.443434 2.491371 0.000000 10 C 4.226296 1.081141 4.589694 2.660775 0.000000 11 C 3.694605 3.965794 5.306390 4.637604 2.887255 12 H 2.134589 5.585109 4.305169 5.002769 4.640151 13 H 1.087936 5.927297 2.463250 4.306733 5.312474 14 H 4.614644 3.720080 6.010703 4.928419 2.690799 15 S 4.867410 2.904940 5.572173 4.162408 2.422229 16 O 4.628025 3.772611 5.871148 4.860257 2.933540 17 O 4.863317 3.287357 5.168224 3.929147 3.125735 18 H 4.928089 1.804161 5.559786 3.711507 1.081570 19 H 4.050518 5.029312 5.923521 5.579101 3.955943 11 12 13 14 15 11 C 0.000000 12 H 2.659269 0.000000 13 H 4.592537 2.495883 0.000000 14 H 1.084918 3.716849 5.569546 0.000000 15 S 3.067115 4.819710 5.832551 3.046350 0.000000 16 O 2.037463 3.964401 5.535220 2.147984 1.448987 17 O 4.123211 5.258493 5.725758 4.320322 1.421772 18 H 2.682941 4.924522 6.009819 2.093993 2.584453 19 H 1.084201 2.456384 4.772430 1.815144 3.741257 16 17 18 19 16 O 0.000000 17 O 2.617281 0.000000 18 H 2.795523 3.656829 0.000000 19 H 2.443057 4.753353 3.710260 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 2.542851 -1.124211 0.269638 2 6 0 1.480994 -1.395596 -0.524506 3 6 0 0.517501 -0.360158 -0.896884 4 6 0 0.737380 0.986364 -0.371555 5 6 0 1.884099 1.203167 0.504764 6 6 0 2.753124 0.208116 0.798899 7 1 0 -0.816800 -1.700095 -1.904390 8 1 0 3.265257 -1.895068 0.538982 9 1 0 1.308131 -2.395864 -0.919026 10 6 0 -0.614123 -0.684457 -1.594119 11 6 0 -0.187549 1.979742 -0.566345 12 1 0 2.016813 2.208968 0.903333 13 1 0 3.620134 0.371664 1.435412 14 1 0 -0.911428 1.980831 -1.374457 15 16 0 -2.063985 -0.284674 0.304635 16 8 0 -1.764946 1.129674 0.403428 17 8 0 -1.832156 -1.361311 1.203824 18 1 0 -1.217977 0.046256 -2.114901 19 1 0 -0.149197 2.913370 -0.016472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6423239 0.8052125 0.6925402 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 340.8271688219 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003807 -0.000931 -0.005496 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.489864550752E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.000009420 -0.000132885 -0.000051466 2 6 -0.000168608 0.000345911 0.000141293 3 6 -0.001542007 0.001542080 -0.000419143 4 6 0.000257853 -0.000243539 -0.000285000 5 6 0.000625678 -0.000166996 0.000459197 6 6 -0.000237255 0.000014243 -0.000054098 7 1 0.000424231 0.000166613 0.000223343 8 1 0.000095270 0.000091023 0.000065610 9 1 -0.000007118 -0.000122293 0.000014326 10 6 0.002668235 0.000617881 -0.002520501 11 6 -0.002908621 0.000613304 0.001331744 12 1 -0.000124778 0.000135882 -0.000042054 13 1 0.000190505 -0.000075476 -0.000035828 14 1 -0.000072949 0.000031786 0.000027555 15 16 -0.000776785 -0.001428780 0.002060858 16 8 0.001565745 -0.000369648 -0.001380393 17 8 -0.000276471 -0.000395232 -0.000094373 18 1 0.000134827 -0.000504963 0.000250685 19 1 0.000161667 -0.000118911 0.000308245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908621 RMS 0.000868146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863205 RMS 0.000548442 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.08D-04 DEPred=-1.14D-04 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 3.4103D+00 2.7853D-01 Trust test= 9.41D-01 RLast= 9.28D-02 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00771 0.01196 0.01420 0.01697 0.01991 Eigenvalues --- 0.02066 0.02096 0.02116 0.02127 0.02158 Eigenvalues --- 0.02613 0.03702 0.03958 0.04701 0.08090 Eigenvalues --- 0.09954 0.11120 0.13007 0.13466 0.15844 Eigenvalues --- 0.15986 0.16001 0.16034 0.16427 0.21002 Eigenvalues --- 0.22009 0.22502 0.22754 0.23865 0.25106 Eigenvalues --- 0.30133 0.31750 0.32530 0.32672 0.32887 Eigenvalues --- 0.34817 0.34927 0.34979 0.35020 0.37712 Eigenvalues --- 0.40924 0.43562 0.45439 0.45705 0.46422 Eigenvalues --- 0.49533 0.65940 0.79601 0.889991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.69430736D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95462 0.04538 Iteration 1 RMS(Cart)= 0.00462580 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55767 -0.00014 0.00006 -0.00066 -0.00060 2.55707 R2 2.73810 -0.00009 -0.00007 0.00020 0.00013 2.73823 R3 2.06027 -0.00015 0.00002 -0.00052 -0.00050 2.05976 R4 2.76386 -0.00006 -0.00011 -0.00015 -0.00027 2.76359 R5 2.05804 0.00012 -0.00003 0.00045 0.00042 2.05845 R6 2.76278 -0.00103 -0.00009 -0.00129 -0.00138 2.76140 R7 2.58546 0.00175 0.00000 0.00283 0.00282 2.58828 R8 2.75790 -0.00051 -0.00012 -0.00119 -0.00131 2.75659 R9 2.59122 -0.00108 -0.00044 -0.00207 -0.00251 2.58872 R10 2.55766 0.00006 0.00006 -0.00034 -0.00027 2.55739 R11 2.05981 0.00015 -0.00004 0.00056 0.00052 2.06033 R12 2.05590 -0.00017 0.00002 -0.00056 -0.00053 2.05537 R13 2.04306 -0.00011 -0.00003 0.00022 0.00019 2.04325 R14 4.57735 -0.00280 0.00000 0.00000 0.00000 4.57735 R15 2.04387 -0.00002 0.00002 0.00008 0.00010 2.04397 R16 2.05020 -0.00004 -0.00004 0.00050 0.00046 2.05066 R17 3.85025 0.00286 0.00000 0.00000 0.00000 3.85025 R18 2.04884 -0.00020 -0.00002 -0.00052 -0.00054 2.04830 R19 2.73819 0.00102 0.00011 0.00160 0.00171 2.73990 R20 2.68676 0.00038 -0.00003 0.00028 0.00025 2.68701 A1 2.10895 -0.00012 0.00003 -0.00041 -0.00037 2.10858 A2 2.12120 0.00006 -0.00008 0.00066 0.00059 2.12179 A3 2.05301 0.00005 0.00004 -0.00026 -0.00022 2.05279 A4 2.12266 0.00000 -0.00007 0.00057 0.00050 2.12316 A5 2.11911 -0.00002 0.00000 -0.00003 -0.00002 2.11908 A6 2.04141 0.00002 0.00007 -0.00054 -0.00047 2.04094 A7 2.05046 0.00000 0.00001 -0.00049 -0.00048 2.04998 A8 2.10228 0.00017 0.00010 -0.00090 -0.00080 2.10148 A9 2.12447 -0.00018 -0.00007 0.00098 0.00091 2.12538 A10 2.06094 0.00028 0.00013 0.00039 0.00051 2.06145 A11 2.11150 -0.00039 -0.00021 0.00053 0.00033 2.11182 A12 2.10329 0.00011 0.00011 -0.00066 -0.00055 2.10274 A13 2.12443 -0.00006 -0.00012 0.00039 0.00027 2.12469 A14 2.04015 0.00015 0.00008 -0.00005 0.00003 2.04018 A15 2.11853 -0.00009 0.00005 -0.00034 -0.00029 2.11825 A16 2.09840 -0.00011 0.00003 -0.00043 -0.00040 2.09800 A17 2.05736 0.00004 0.00004 -0.00030 -0.00026 2.05710 A18 2.12742 0.00006 -0.00007 0.00073 0.00065 2.12807 A19 2.12231 0.00034 -0.00021 0.00240 0.00217 2.12448 A20 2.14960 0.00035 -0.00017 0.00262 0.00244 2.15205 A21 1.97341 -0.00070 0.00041 -0.00773 -0.00733 1.96608 A22 2.16108 0.00007 -0.00008 -0.00043 -0.00052 2.16057 A23 1.72374 -0.00026 -0.00045 0.00241 0.00197 1.72571 A24 2.12696 0.00008 -0.00010 0.00276 0.00265 2.12961 A25 1.40848 -0.00017 0.00024 -0.00167 -0.00143 1.40704 A26 1.98287 -0.00015 0.00022 -0.00293 -0.00271 1.98016 A27 1.71658 0.00044 0.00009 0.00202 0.00209 1.71867 A28 2.29478 0.00044 0.00014 0.00257 0.00271 2.29749 A29 2.13480 0.00017 0.00024 0.00364 0.00389 2.13868 D1 0.01599 0.00000 -0.00021 -0.00020 -0.00041 0.01558 D2 -3.13037 0.00009 -0.00018 0.00181 0.00162 -3.12875 D3 -3.13173 -0.00005 -0.00014 -0.00082 -0.00096 -3.13269 D4 0.00509 0.00004 -0.00011 0.00119 0.00108 0.00616 D5 0.00115 -0.00006 0.00022 -0.00205 -0.00182 -0.00068 D6 3.13742 -0.00008 0.00021 -0.00277 -0.00256 3.13486 D7 -3.13455 -0.00001 0.00015 -0.00145 -0.00130 -3.13585 D8 0.00173 -0.00003 0.00014 -0.00217 -0.00203 -0.00031 D9 -0.00643 0.00009 -0.00009 0.00200 0.00191 -0.00453 D10 -3.03280 0.00025 -0.00051 0.00588 0.00536 -3.02743 D11 3.13973 0.00000 -0.00012 0.00007 -0.00004 3.13969 D12 0.11336 0.00016 -0.00054 0.00396 0.00342 0.11678 D13 -0.01871 -0.00012 0.00037 -0.00166 -0.00129 -0.02000 D14 -3.02999 -0.00011 0.00009 -0.00384 -0.00375 -3.03375 D15 3.00609 -0.00027 0.00081 -0.00573 -0.00492 3.00118 D16 -0.00519 -0.00025 0.00053 -0.00792 -0.00738 -0.01258 D17 -0.02229 -0.00003 0.00100 -0.00160 -0.00060 -0.02288 D18 -2.85131 0.00009 0.00078 0.01065 0.01143 -2.83988 D19 -3.04367 0.00013 0.00055 0.00257 0.00311 -3.04056 D20 0.41049 0.00025 0.00032 0.01482 0.01514 0.42563 D21 0.03628 0.00007 -0.00037 -0.00048 -0.00085 0.03543 D22 -3.11818 0.00005 -0.00025 0.00008 -0.00018 -3.11836 D23 3.04821 0.00002 -0.00012 0.00179 0.00167 3.04988 D24 -0.10626 0.00000 0.00000 0.00234 0.00234 -0.10391 D25 -0.40882 -0.00013 0.00031 -0.00022 0.00009 -0.40872 D26 1.06830 -0.00050 0.00029 -0.00069 -0.00039 1.06791 D27 2.91133 -0.00011 0.00006 0.00436 0.00443 2.91576 D28 2.86624 -0.00013 0.00003 -0.00254 -0.00251 2.86373 D29 -1.93984 -0.00050 0.00001 -0.00301 -0.00299 -1.94283 D30 -0.09680 -0.00011 -0.00022 0.00204 0.00182 -0.09498 D31 -0.02776 0.00003 0.00008 0.00236 0.00244 -0.02532 D32 3.11938 0.00005 0.00009 0.00312 0.00321 3.12258 D33 3.12728 0.00004 -0.00005 0.00178 0.00174 3.12902 D34 -0.00877 0.00006 -0.00003 0.00254 0.00250 -0.00627 D35 -0.69844 -0.00032 -0.00173 0.00219 0.00047 -0.69797 D36 1.44926 -0.00024 -0.00175 0.00139 -0.00036 1.44890 D37 -2.86668 -0.00046 -0.00152 -0.00197 -0.00348 -2.87016 D38 1.78832 -0.00055 0.00199 -0.01069 -0.00870 1.77962 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.017999 0.001800 NO RMS Displacement 0.004640 0.001200 NO Predicted change in Energy=-2.062644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343954 1.218623 -0.361526 2 6 0 -0.245254 0.686439 0.222109 3 6 0 0.843017 1.527382 0.719285 4 6 0 0.704966 2.973125 0.557814 5 6 0 -0.490275 3.479395 -0.107744 6 6 0 -1.472938 2.651675 -0.532842 7 1 0 2.135090 -0.111563 1.216174 8 1 0 -2.158019 0.591102 -0.724256 9 1 0 -0.132779 -0.390016 0.345157 10 6 0 2.000306 0.960753 1.183593 11 6 0 1.731575 3.820401 0.881535 12 1 0 -0.562389 4.559519 -0.237521 13 1 0 -2.373322 3.027123 -1.013817 14 1 0 2.521361 3.571323 1.582803 15 16 0 3.311520 1.719589 -0.706400 16 8 0 3.132680 3.131076 -0.427279 17 8 0 2.899566 0.913857 -1.803170 18 1 0 2.714348 1.489218 1.800665 19 1 0 1.732758 4.862297 0.582663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353141 0.000000 3 C 2.458928 1.462431 0.000000 4 C 2.849831 2.498910 1.461268 0.000000 5 C 2.429870 2.823021 2.504396 1.458725 0.000000 6 C 1.449008 2.437070 2.862779 2.456852 1.353312 7 H 4.045031 2.700187 2.145342 3.463234 4.641151 8 H 1.089980 2.136204 3.459284 3.938835 3.391710 9 H 2.134025 1.089287 2.183704 3.472428 3.912195 10 C 3.692962 2.458097 1.369660 2.473691 3.770160 11 C 4.215843 3.763565 2.464508 1.369890 2.455927 12 H 3.433338 3.913129 3.476276 2.180686 1.090279 13 H 2.180770 3.396320 3.949392 3.456703 2.138079 14 H 4.925065 4.222345 2.782120 2.169731 3.454902 15 S 4.695035 3.818400 2.857102 3.156536 4.231897 16 O 4.868476 4.219999 3.021424 2.624720 3.653660 17 O 4.492069 3.747449 3.311886 3.825062 4.576842 18 H 4.606312 3.448991 2.161647 2.790031 4.227581 19 H 4.861483 4.634688 3.454268 2.150802 2.707574 6 7 8 9 10 6 C 0.000000 7 H 4.869538 0.000000 8 H 2.179894 4.763381 0.000000 9 H 3.437847 2.445289 2.491553 0.000000 10 C 4.227149 1.081244 4.590011 2.660376 0.000000 11 C 3.692599 3.966755 5.304327 4.635853 2.888087 12 H 2.134521 5.586468 4.304797 5.002196 4.640915 13 H 1.087654 5.928742 2.462600 4.306238 5.312920 14 H 4.612605 3.721191 6.008397 4.926299 2.691829 15 S 4.877494 2.904031 5.584771 4.173656 2.422229 16 O 4.631704 3.769725 5.876322 4.863946 2.930441 17 O 4.873657 3.279077 5.181447 3.938339 3.119555 18 H 4.932537 1.799908 5.560737 3.708929 1.081623 19 H 4.050641 5.030158 5.923622 5.578838 3.956609 11 12 13 14 15 11 C 0.000000 12 H 2.657227 0.000000 13 H 4.590406 2.496066 0.000000 14 H 1.085163 3.714784 5.567450 0.000000 15 S 3.071022 4.826202 5.841368 3.048560 0.000000 16 O 2.037463 3.966106 5.538131 2.146615 1.449892 17 O 4.125511 5.265666 5.735182 4.320877 1.421905 18 H 2.691664 4.931324 6.014220 2.102348 2.587482 19 H 1.083916 2.456029 4.772474 1.813502 3.745770 16 17 18 19 16 O 0.000000 17 O 2.619824 0.000000 18 H 2.799005 3.654172 0.000000 19 H 2.444768 4.758553 3.718160 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 2.547168 -1.124466 0.270754 2 6 0 1.485517 -1.396419 -0.522927 3 6 0 0.520637 -0.362305 -0.894839 4 6 0 0.740680 0.984078 -0.371258 5 6 0 1.887134 1.202393 0.503877 6 6 0 2.756242 0.208171 0.799896 7 1 0 -0.819743 -1.706550 -1.894278 8 1 0 3.270058 -1.894359 0.540480 9 1 0 1.312390 -2.397306 -0.916371 10 6 0 -0.614749 -0.690317 -1.587137 11 6 0 -0.181879 1.977321 -0.568621 12 1 0 2.019759 2.209055 0.901055 13 1 0 3.621723 0.371736 1.438003 14 1 0 -0.904431 1.977715 -1.378248 15 16 0 -2.071319 -0.280785 0.304391 16 8 0 -1.764337 1.133138 0.398043 17 8 0 -1.840992 -1.359013 1.202271 18 1 0 -1.217180 0.034669 -2.117591 19 1 0 -0.143357 2.913855 -0.024292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6450080 0.8027558 0.6903794 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 340.7314062324 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001002 0.000419 0.000505 Ang= 0.14 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) = -0.491866637282E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000229462 0.000159780 -0.000231609 2 6 0.000296535 -0.000096952 0.000184312 3 6 0.000043037 0.000391382 -0.000339133 4 6 -0.000447718 -0.000905786 -0.000149501 5 6 0.000238556 0.000253573 0.000098910 6 6 -0.000324307 -0.000213652 -0.000082245 7 1 0.000049798 0.000187867 -0.000082596 8 1 -0.000004221 -0.000011956 0.000050951 9 1 -0.000054684 -0.000056361 0.000056888 10 6 0.001798089 0.001041122 -0.002278414 11 6 -0.001372881 0.001375038 0.002087730 12 1 -0.000119122 0.000045787 -0.000058377 13 1 0.000055973 0.000015267 -0.000021181 14 1 -0.000012060 -0.000031431 -0.000002035 15 16 -0.001499582 -0.000964634 0.002716604 16 8 0.001632283 -0.000983723 -0.001716481 17 8 -0.000165963 -0.000117834 -0.000076518 18 1 0.000008434 -0.000056810 -0.000185848 19 1 0.000107295 -0.000030676 0.000028540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716604 RMS 0.000803771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003232021 RMS 0.000476490 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -2.00D-05 DEPred=-2.06D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 3.4103D+00 8.6376D-02 Trust test= 9.71D-01 RLast= 2.88D-02 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00812 0.01160 0.01414 0.01743 0.01986 Eigenvalues --- 0.02062 0.02096 0.02105 0.02128 0.02153 Eigenvalues --- 0.02733 0.03777 0.04244 0.04692 0.07049 Eigenvalues --- 0.10182 0.11173 0.12619 0.13721 0.15649 Eigenvalues --- 0.15980 0.16001 0.16036 0.16429 0.20834 Eigenvalues --- 0.21996 0.22521 0.22607 0.23853 0.25225 Eigenvalues --- 0.29721 0.31781 0.32441 0.32745 0.32867 Eigenvalues --- 0.34760 0.34891 0.34979 0.35018 0.37862 Eigenvalues --- 0.40934 0.43552 0.45365 0.45697 0.48382 Eigenvalues --- 0.49908 0.67230 0.79154 0.888601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-3.70821238D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97683 0.04153 -0.01836 Iteration 1 RMS(Cart)= 0.00213496 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55707 0.00034 -0.00001 0.00042 0.00041 2.55748 R2 2.73823 0.00000 0.00002 0.00007 0.00010 2.73832 R3 2.05976 -0.00001 0.00001 -0.00015 -0.00015 2.05962 R4 2.76359 -0.00001 0.00005 -0.00023 -0.00018 2.76341 R5 2.05845 0.00006 0.00000 0.00024 0.00024 2.05869 R6 2.76140 -0.00056 0.00007 -0.00135 -0.00129 2.76011 R7 2.58828 0.00002 -0.00006 0.00041 0.00035 2.58863 R8 2.75659 0.00017 0.00008 -0.00008 0.00000 2.75660 R9 2.58872 0.00061 0.00023 0.00149 0.00172 2.59044 R10 2.55739 0.00034 -0.00002 0.00058 0.00056 2.55795 R11 2.06033 0.00006 0.00000 0.00026 0.00026 2.06059 R12 2.05537 -0.00003 0.00000 -0.00022 -0.00022 2.05515 R13 2.04325 -0.00018 0.00001 -0.00051 -0.00051 2.04275 R14 4.57735 -0.00323 0.00000 0.00000 0.00000 4.57735 R15 2.04397 -0.00013 -0.00001 -0.00037 -0.00038 2.04360 R16 2.05066 0.00000 0.00000 0.00014 0.00015 2.05081 R17 3.85025 0.00256 0.00000 0.00000 0.00000 3.85025 R18 2.04830 -0.00004 0.00002 -0.00025 -0.00023 2.04807 R19 2.73990 0.00006 -0.00008 0.00058 0.00050 2.74040 R20 2.68701 0.00017 0.00000 0.00028 0.00028 2.68729 A1 2.10858 -0.00003 0.00000 -0.00006 -0.00006 2.10852 A2 2.12179 -0.00001 0.00002 -0.00003 -0.00001 2.12178 A3 2.05279 0.00004 -0.00001 0.00010 0.00008 2.05288 A4 2.12316 -0.00007 0.00002 -0.00016 -0.00014 2.12302 A5 2.11908 0.00000 0.00000 -0.00003 -0.00003 2.11905 A6 2.04094 0.00007 -0.00002 0.00019 0.00017 2.04112 A7 2.04998 0.00013 0.00001 0.00025 0.00025 2.05023 A8 2.10148 0.00020 -0.00002 0.00033 0.00030 2.10179 A9 2.12538 -0.00032 0.00001 -0.00022 -0.00022 2.12516 A10 2.06145 0.00014 -0.00006 0.00043 0.00036 2.06181 A11 2.11182 -0.00052 0.00008 -0.00119 -0.00111 2.11071 A12 2.10274 0.00037 -0.00003 0.00084 0.00080 2.10354 A13 2.12469 -0.00011 0.00004 -0.00033 -0.00028 2.12441 A14 2.04018 0.00019 -0.00003 0.00093 0.00090 2.04108 A15 2.11825 -0.00007 -0.00001 -0.00060 -0.00061 2.11763 A16 2.09800 -0.00006 0.00000 -0.00012 -0.00012 2.09788 A17 2.05710 0.00006 -0.00001 0.00014 0.00013 2.05723 A18 2.12807 0.00000 0.00001 -0.00002 -0.00001 2.12806 A19 2.12448 0.00004 0.00003 0.00105 0.00108 2.12556 A20 2.15205 0.00006 0.00001 0.00119 0.00120 2.15325 A21 1.96608 -0.00004 0.00000 -0.00108 -0.00108 1.96500 A22 2.16057 -0.00001 0.00005 0.00000 0.00004 2.16061 A23 1.72571 -0.00059 0.00014 -0.00198 -0.00185 1.72386 A24 2.12961 0.00009 -0.00002 0.00114 0.00112 2.13073 A25 1.40704 0.00008 -0.00006 0.00065 0.00058 1.40763 A26 1.98016 -0.00005 -0.00003 -0.00092 -0.00095 1.97922 A27 1.71867 0.00035 -0.00008 0.00004 -0.00004 1.71863 A28 2.29749 -0.00002 -0.00012 0.00064 0.00052 2.29801 A29 2.13868 -0.00030 -0.00019 0.00080 0.00061 2.13929 D1 0.01558 0.00000 0.00010 -0.00145 -0.00135 0.01423 D2 -3.12875 0.00001 0.00004 -0.00202 -0.00198 -3.13073 D3 -3.13269 0.00001 0.00008 0.00017 0.00024 -3.13245 D4 0.00616 0.00001 0.00002 -0.00041 -0.00039 0.00577 D5 -0.00068 -0.00003 -0.00005 -0.00091 -0.00096 -0.00164 D6 3.13486 -0.00003 -0.00003 -0.00094 -0.00096 3.13390 D7 -3.13585 -0.00003 -0.00003 -0.00246 -0.00249 -3.13834 D8 -0.00031 -0.00004 -0.00001 -0.00249 -0.00250 -0.00280 D9 -0.00453 0.00006 -0.00001 0.00312 0.00311 -0.00142 D10 -3.02743 0.00010 0.00008 -0.00014 -0.00006 -3.02749 D11 3.13969 0.00006 0.00005 0.00367 0.00372 -3.13978 D12 0.11678 0.00009 0.00014 0.00041 0.00055 0.11733 D13 -0.02000 -0.00010 -0.00012 -0.00250 -0.00262 -0.02262 D14 -3.03375 -0.00007 0.00005 -0.00324 -0.00319 -3.03694 D15 3.00118 -0.00010 -0.00021 0.00084 0.00062 3.00180 D16 -0.01258 -0.00007 -0.00004 0.00011 0.00006 -0.01251 D17 -0.02288 0.00009 -0.00039 0.00401 0.00362 -0.01927 D18 -2.83988 -0.00013 -0.00058 -0.00032 -0.00090 -2.84078 D19 -3.04056 0.00009 -0.00029 0.00057 0.00028 -3.04028 D20 0.42563 -0.00012 -0.00048 -0.00376 -0.00424 0.42139 D21 0.03543 0.00008 0.00017 0.00030 0.00047 0.03590 D22 -3.11836 0.00005 0.00011 0.00053 0.00063 -3.11772 D23 3.04988 -0.00002 0.00001 0.00087 0.00088 3.05076 D24 -0.10391 -0.00004 -0.00005 0.00110 0.00105 -0.10287 D25 -0.40872 0.00002 -0.00013 0.00249 0.00236 -0.40636 D26 1.06791 -0.00027 -0.00011 0.00197 0.00186 1.06976 D27 2.91576 -0.00022 -0.00013 0.00103 0.00090 2.91666 D28 2.86373 0.00006 0.00005 0.00178 0.00182 2.86555 D29 -1.94283 -0.00023 0.00007 0.00125 0.00132 -1.94151 D30 -0.09498 -0.00017 0.00005 0.00031 0.00036 -0.09462 D31 -0.02532 -0.00001 -0.00009 0.00147 0.00138 -0.02393 D32 3.12258 -0.00001 -0.00011 0.00150 0.00138 3.12397 D33 3.12902 0.00001 -0.00002 0.00122 0.00120 3.13022 D34 -0.00627 0.00002 -0.00004 0.00124 0.00120 -0.00507 D35 -0.69797 -0.00015 0.00069 -0.00413 -0.00344 -0.70141 D36 1.44890 -0.00010 0.00072 -0.00389 -0.00317 1.44573 D37 -2.87016 -0.00018 0.00069 -0.00477 -0.00408 -2.87424 D38 1.77962 -0.00026 -0.00060 -0.00214 -0.00274 1.77688 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.008866 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-4.252875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343903 1.218405 -0.362156 2 6 0 -0.245317 0.686518 0.222467 3 6 0 0.843378 1.527800 0.717854 4 6 0 0.704648 2.972904 0.557407 5 6 0 -0.490245 3.479443 -0.108578 6 6 0 -1.472631 2.651394 -0.534624 7 1 0 2.137508 -0.110032 1.215545 8 1 0 -2.158451 0.590783 -0.723390 9 1 0 -0.133815 -0.389872 0.348059 10 6 0 2.000702 0.961769 1.183347 11 6 0 1.731824 3.819974 0.883721 12 1 0 -0.563156 4.559641 -0.238446 13 1 0 -2.372198 3.026622 -1.017037 14 1 0 2.521807 3.569003 1.584210 15 16 0 3.311122 1.720059 -0.707417 16 8 0 3.130783 3.131537 -0.427851 17 8 0 2.895782 0.912470 -1.801736 18 1 0 2.715932 1.490440 1.798516 19 1 0 1.734489 4.862457 0.587355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353359 0.000000 3 C 2.458932 1.462334 0.000000 4 C 2.849636 2.498436 1.460587 0.000000 5 C 2.430087 2.823121 2.504087 1.458728 0.000000 6 C 1.449059 2.437258 2.862702 2.456918 1.353611 7 H 4.046493 2.701582 2.145917 3.462763 4.641413 8 H 1.089902 2.136327 3.459214 3.938563 3.391940 9 H 2.134309 1.089413 2.183832 3.472047 3.912436 10 C 3.693349 2.458384 1.369844 2.473100 3.769956 11 C 4.216689 3.763627 2.463921 1.370802 2.457277 12 H 3.433472 3.913381 3.476336 2.181385 1.090418 13 H 2.180804 3.396480 3.949208 3.456694 2.138244 14 H 4.925177 4.221378 2.781044 2.170651 3.456300 15 S 4.694691 3.818527 2.856242 3.156439 4.231363 16 O 4.866951 4.218896 3.019410 2.623363 3.651688 17 O 4.487863 3.743655 3.307465 3.822566 4.573982 18 H 4.607035 3.449524 2.162333 2.789859 4.227613 19 H 4.863865 4.635865 3.454134 2.152180 2.710442 6 7 8 9 10 6 C 0.000000 7 H 4.870489 0.000000 8 H 2.179931 4.765067 0.000000 9 H 3.438147 2.447396 2.491754 0.000000 10 C 4.227328 1.080977 4.590406 2.660978 0.000000 11 C 3.694024 3.964799 5.305159 4.635768 2.886418 12 H 2.134543 5.586906 4.304877 5.002599 4.641071 13 H 1.087537 5.929625 2.462768 4.306538 5.312961 14 H 4.613784 3.717377 6.008296 4.924742 2.688849 15 S 4.876631 2.902479 5.584957 4.175336 2.422229 16 O 4.629618 3.767641 5.875268 4.864151 2.929324 17 O 4.869544 3.274824 5.177990 3.936517 3.116780 18 H 4.933094 1.798872 5.561385 3.709509 1.081425 19 H 4.053796 5.028189 5.926232 5.579855 3.954926 11 12 13 14 15 11 C 0.000000 12 H 2.659567 0.000000 13 H 4.591871 2.495793 0.000000 14 H 1.085240 3.717585 5.568837 0.000000 15 S 3.071733 4.826302 5.839785 3.048470 0.000000 16 O 2.037463 3.964914 5.535427 2.147236 1.450155 17 O 4.125537 5.264027 5.730357 4.319913 1.422055 18 H 2.689247 4.931696 6.014670 2.098579 2.585861 19 H 1.083794 2.460247 4.775902 1.812902 3.746581 16 17 18 19 16 O 0.000000 17 O 2.620504 0.000000 18 H 2.796786 3.650781 0.000000 19 H 2.444660 4.760121 3.714921 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 2.546985 -1.124286 0.269292 2 6 0 1.485370 -1.395421 -0.525088 3 6 0 0.519500 -0.361342 -0.894137 4 6 0 0.740121 0.984277 -0.370732 5 6 0 1.886450 1.202438 0.504609 6 6 0 2.755515 0.207706 0.800408 7 1 0 -0.822755 -1.703740 -1.894777 8 1 0 3.270804 -1.893977 0.536778 9 1 0 1.313614 -2.395488 -0.921554 10 6 0 -0.615905 -0.688276 -1.587278 11 6 0 -0.183051 1.977898 -0.569652 12 1 0 2.019739 2.208819 0.902655 13 1 0 3.620191 0.370550 1.439591 14 1 0 -0.906300 1.976700 -1.378760 15 16 0 -2.071256 -0.281289 0.305737 16 8 0 -1.763071 1.132601 0.400020 17 8 0 -1.836841 -1.361645 1.200231 18 1 0 -1.220081 0.036800 -2.115212 19 1 0 -0.145733 2.915347 -0.027059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6447292 0.8032557 0.6907279 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 340.7568453634 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 -0.000215 -0.000146 Ang= -0.06 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) = -0.492293902153E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000071784 0.000182929 -0.000056404 2 6 0.000133694 -0.000103712 0.000043012 3 6 0.000076026 -0.000061939 0.000084356 4 6 0.000133191 0.000133340 0.000036813 5 6 0.000122062 0.000138498 0.000036088 6 6 -0.000019548 -0.000163267 0.000012149 7 1 -0.000091412 0.000047023 -0.000039247 8 1 -0.000003878 -0.000028486 0.000012237 9 1 -0.000036511 0.000019001 0.000003076 10 6 0.001916961 0.001055968 -0.002663090 11 6 -0.001893156 0.000849565 0.001687939 12 1 -0.000030789 -0.000045043 -0.000018823 13 1 0.000015117 0.000031207 -0.000012849 14 1 -0.000114678 -0.000067212 0.000011753 15 16 -0.001680586 -0.000896428 0.002714673 16 8 0.001699565 -0.001085806 -0.001752801 17 8 -0.000072675 0.000001422 -0.000037761 18 1 -0.000059010 0.000044132 -0.000028359 19 1 -0.000022591 -0.000051192 -0.000032761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002714673 RMS 0.000810208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167523 RMS 0.000449070 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -4.27D-06 DEPred=-4.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 3.4103D+00 4.0681D-02 Trust test= 1.00D+00 RLast= 1.36D-02 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00797 0.01059 0.01420 0.01747 0.01971 Eigenvalues --- 0.02064 0.02096 0.02103 0.02129 0.02154 Eigenvalues --- 0.02831 0.03819 0.04241 0.04720 0.06443 Eigenvalues --- 0.10382 0.11286 0.12423 0.13846 0.15575 Eigenvalues --- 0.15986 0.16002 0.16031 0.16422 0.20810 Eigenvalues --- 0.21976 0.22304 0.22577 0.23931 0.25275 Eigenvalues --- 0.30887 0.31488 0.32334 0.32685 0.32903 Eigenvalues --- 0.34851 0.34935 0.34980 0.35016 0.38204 Eigenvalues --- 0.40957 0.43531 0.45649 0.45905 0.49080 Eigenvalues --- 0.52567 0.67625 0.82031 0.886251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.04070222D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02920 -0.01775 -0.02941 0.01796 Iteration 1 RMS(Cart)= 0.00119574 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55748 0.00012 0.00003 0.00021 0.00024 2.55772 R2 2.73832 -0.00005 -0.00002 -0.00012 -0.00015 2.73818 R3 2.05962 0.00002 0.00000 0.00002 0.00002 2.05963 R4 2.76341 -0.00003 -0.00005 0.00002 -0.00003 2.76338 R5 2.05869 -0.00002 0.00000 -0.00003 -0.00003 2.05866 R6 2.76011 -0.00011 -0.00009 0.00010 0.00001 2.76012 R7 2.58863 -0.00011 0.00004 0.00004 0.00008 2.58871 R8 2.75660 -0.00007 -0.00006 -0.00005 -0.00012 2.75648 R9 2.59044 -0.00041 -0.00015 -0.00013 -0.00028 2.59016 R10 2.55795 0.00005 0.00004 0.00007 0.00011 2.55806 R11 2.06059 -0.00004 0.00000 -0.00008 -0.00008 2.06051 R12 2.05515 0.00000 0.00000 -0.00002 -0.00003 2.05512 R13 2.04275 -0.00006 -0.00002 -0.00014 -0.00016 2.04259 R14 4.57735 -0.00317 0.00000 0.00000 0.00000 4.57735 R15 2.04360 -0.00003 0.00000 -0.00009 -0.00009 2.04350 R16 2.05081 -0.00006 -0.00001 -0.00009 -0.00010 2.05071 R17 3.85025 0.00247 0.00000 0.00000 0.00000 3.85025 R18 2.04807 -0.00004 -0.00002 -0.00009 -0.00011 2.04796 R19 2.74040 -0.00014 0.00008 -0.00015 -0.00007 2.74033 R20 2.68729 0.00005 0.00000 0.00015 0.00015 2.68744 A1 2.10852 0.00002 0.00001 0.00009 0.00010 2.10862 A2 2.12178 -0.00004 -0.00002 -0.00015 -0.00018 2.12160 A3 2.05288 0.00001 0.00002 0.00006 0.00008 2.05296 A4 2.12302 -0.00008 -0.00003 -0.00013 -0.00015 2.12286 A5 2.11905 0.00001 0.00000 -0.00009 -0.00009 2.11896 A6 2.04112 0.00007 0.00003 0.00021 0.00024 2.04136 A7 2.05023 0.00001 0.00001 -0.00005 -0.00005 2.05018 A8 2.10179 0.00013 0.00004 -0.00005 -0.00001 2.10178 A9 2.12516 -0.00015 -0.00002 0.00002 0.00000 2.12516 A10 2.06181 0.00010 0.00007 0.00016 0.00022 2.06203 A11 2.11071 -0.00030 -0.00011 -0.00016 -0.00027 2.11045 A12 2.10354 0.00019 0.00006 -0.00007 -0.00001 2.10354 A13 2.12441 -0.00008 -0.00005 -0.00015 -0.00021 2.12420 A14 2.04108 0.00008 0.00006 0.00036 0.00042 2.04150 A15 2.11763 0.00000 0.00000 -0.00021 -0.00021 2.11742 A16 2.09788 0.00002 0.00000 0.00006 0.00007 2.09795 A17 2.05723 0.00002 0.00002 0.00013 0.00015 2.05738 A18 2.12806 -0.00004 -0.00002 -0.00019 -0.00021 2.12785 A19 2.12556 -0.00008 -0.00003 -0.00033 -0.00035 2.12521 A20 2.15325 -0.00004 0.00000 -0.00002 -0.00002 2.15322 A21 1.96500 0.00011 0.00005 0.00021 0.00025 1.96525 A22 2.16061 -0.00007 -0.00004 -0.00047 -0.00051 2.16010 A23 1.72386 -0.00052 -0.00021 -0.00043 -0.00064 1.72322 A24 2.13073 0.00003 0.00002 0.00021 0.00023 2.13096 A25 1.40763 0.00008 0.00009 0.00081 0.00090 1.40853 A26 1.97922 0.00006 0.00003 0.00029 0.00032 1.97953 A27 1.71863 0.00036 0.00006 -0.00050 -0.00045 1.71818 A28 2.29801 -0.00013 0.00010 -0.00071 -0.00060 2.29740 A29 2.13929 -0.00043 0.00016 0.00012 0.00028 2.13957 D1 0.01423 0.00003 -0.00013 0.00025 0.00012 0.01435 D2 -3.13073 0.00005 -0.00011 -0.00002 -0.00013 -3.13087 D3 -3.13245 0.00000 -0.00006 0.00021 0.00015 -3.13229 D4 0.00577 0.00002 -0.00004 -0.00005 -0.00010 0.00568 D5 -0.00164 -0.00003 0.00004 -0.00075 -0.00071 -0.00234 D6 3.13390 -0.00003 0.00003 -0.00088 -0.00085 3.13304 D7 -3.13834 0.00000 -0.00003 -0.00071 -0.00074 -3.13908 D8 -0.00280 -0.00001 -0.00004 -0.00085 -0.00089 -0.00369 D9 -0.00142 0.00002 0.00008 0.00070 0.00078 -0.00064 D10 -3.02749 0.00012 -0.00014 0.00148 0.00134 -3.02615 D11 -3.13978 0.00000 0.00006 0.00096 0.00102 -3.13876 D12 0.11733 0.00010 -0.00016 0.00174 0.00158 0.11891 D13 -0.02262 -0.00007 0.00005 -0.00115 -0.00110 -0.02372 D14 -3.03694 -0.00002 -0.00010 -0.00056 -0.00066 -3.03760 D15 3.00180 -0.00015 0.00028 -0.00195 -0.00167 3.00013 D16 -0.01251 -0.00009 0.00013 -0.00136 -0.00123 -0.01374 D17 -0.01927 -0.00005 0.00049 -0.00083 -0.00034 -0.01960 D18 -2.84078 -0.00004 0.00041 -0.00031 0.00010 -2.84068 D19 -3.04028 0.00003 0.00026 -0.00001 0.00025 -3.04003 D20 0.42139 0.00005 0.00018 0.00051 0.00069 0.42207 D21 0.03590 0.00007 -0.00014 0.00071 0.00056 0.03646 D22 -3.11772 0.00005 -0.00008 0.00085 0.00077 -3.11696 D23 3.05076 -0.00002 0.00000 0.00011 0.00011 3.05087 D24 -0.10287 -0.00004 0.00006 0.00026 0.00031 -0.10255 D25 -0.40636 -0.00004 0.00019 0.00029 0.00048 -0.40588 D26 1.06976 -0.00030 0.00017 0.00093 0.00110 1.07087 D27 2.91666 -0.00021 0.00010 0.00009 0.00019 2.91685 D28 2.86555 0.00002 0.00004 0.00087 0.00091 2.86646 D29 -1.94151 -0.00023 0.00001 0.00152 0.00153 -1.93998 D30 -0.09462 -0.00014 -0.00006 0.00068 0.00062 -0.09400 D31 -0.02393 -0.00002 0.00010 0.00025 0.00035 -0.02358 D32 3.12397 -0.00002 0.00011 0.00039 0.00050 3.12447 D33 3.13022 0.00000 0.00004 0.00009 0.00013 3.13035 D34 -0.00507 0.00000 0.00005 0.00023 0.00028 -0.00479 D35 -0.70141 -0.00007 -0.00078 -0.00001 -0.00079 -0.70221 D36 1.44573 -0.00008 -0.00079 -0.00039 -0.00118 1.44455 D37 -2.87424 -0.00005 -0.00076 0.00004 -0.00072 -2.87496 D38 1.77688 -0.00009 0.00061 -0.00162 -0.00101 1.77586 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005074 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-5.592726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343559 1.218392 -0.361956 2 6 0 -0.245212 0.686423 0.223337 3 6 0 0.843516 1.527794 0.718448 4 6 0 0.704618 2.972874 0.557877 5 6 0 -0.489626 3.479438 -0.109118 6 6 0 -1.471801 2.651217 -0.535496 7 1 0 2.137839 -0.109889 1.215090 8 1 0 -2.158200 0.590683 -0.722854 9 1 0 -0.134309 -0.389915 0.349762 10 6 0 2.001245 0.961862 1.183181 11 6 0 1.731591 3.819750 0.884704 12 1 0 -0.562497 4.559499 -0.239800 13 1 0 -2.370712 3.026457 -1.019090 14 1 0 2.521180 3.568030 1.585287 15 16 0 3.310318 1.720572 -0.708348 16 8 0 3.129575 3.131843 -0.428186 17 8 0 2.893097 0.913559 -1.802478 18 1 0 2.716570 1.490463 1.798214 19 1 0 1.734624 4.862267 0.588671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353486 0.000000 3 C 2.458922 1.462316 0.000000 4 C 2.849443 2.498390 1.460593 0.000000 5 C 2.430114 2.823331 2.504206 1.458667 0.000000 6 C 1.448982 2.437368 2.862717 2.456771 1.353667 7 H 4.046175 2.701225 2.145677 3.462582 4.641160 8 H 1.089911 2.136344 3.459165 3.938379 3.392007 9 H 2.134357 1.089397 2.183960 3.472097 3.912635 10 C 3.693368 2.458401 1.369888 2.473138 3.769969 11 C 4.216369 3.763362 2.463612 1.370653 2.457092 12 H 3.433362 3.913552 3.476543 2.181571 1.090377 13 H 2.180817 3.396635 3.949213 3.456493 2.138159 14 H 4.924303 4.220366 2.780023 2.170180 3.455982 15 S 4.693691 3.818283 2.856225 3.156146 4.229924 16 O 4.865656 4.218264 3.018909 2.622596 3.649828 17 O 4.485229 3.742258 3.306528 3.821189 4.570997 18 H 4.607060 3.449474 2.162318 2.789970 4.227722 19 H 4.863817 4.635827 3.453929 2.152131 2.710427 6 7 8 9 10 6 C 0.000000 7 H 4.870088 0.000000 8 H 2.179919 4.764701 0.000000 9 H 3.438176 2.447420 2.491629 0.000000 10 C 4.227271 1.080891 4.590395 2.661293 0.000000 11 C 3.693799 3.964373 5.304864 4.635626 2.886057 12 H 2.134434 5.586744 4.304777 5.002763 4.641190 13 H 1.087524 5.929186 2.462906 4.306605 5.312866 14 H 4.613259 3.716326 6.007387 4.923766 2.687775 15 S 4.874898 2.902568 5.584043 4.176027 2.422229 16 O 4.627654 3.767323 5.874086 4.864250 2.928900 17 O 4.865904 3.274686 5.175464 3.936542 3.116391 18 H 4.933154 1.798913 5.561364 3.709629 1.081376 19 H 4.053844 5.027655 5.926263 5.579911 3.954451 11 12 13 14 15 11 C 0.000000 12 H 2.659808 0.000000 13 H 4.591582 2.495426 0.000000 14 H 1.085187 3.717932 5.568364 0.000000 15 S 3.071928 4.824702 5.837464 3.049033 0.000000 16 O 2.037463 3.962965 5.532940 2.148134 1.450120 17 O 4.125044 5.260796 5.725881 4.319894 1.422133 18 H 2.688916 4.932015 6.014725 2.097570 2.586182 19 H 1.083736 2.460650 4.775863 1.812998 3.746374 16 17 18 19 16 O 0.000000 17 O 2.620188 0.000000 18 H 2.796705 3.650884 0.000000 19 H 2.444228 4.759406 3.714334 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 2.546617 -1.123705 0.268945 2 6 0 1.485471 -1.394919 -0.526250 3 6 0 0.519319 -0.361004 -0.894948 4 6 0 0.739682 0.984512 -0.371157 5 6 0 1.885099 1.202665 0.505277 6 6 0 2.754129 0.207882 0.801265 7 1 0 -0.822769 -1.703664 -1.894944 8 1 0 3.270728 -1.893268 0.536045 9 1 0 1.314710 -2.394771 -0.923647 10 6 0 -0.616399 -0.688160 -1.587557 11 6 0 -0.183480 1.977845 -0.570537 12 1 0 2.017942 2.208690 0.904261 13 1 0 3.617909 0.370631 1.441660 14 1 0 -0.906285 1.975861 -1.379969 15 16 0 -2.070796 -0.281779 0.306322 16 8 0 -1.762536 1.132078 0.400296 17 8 0 -1.834279 -1.361805 1.200787 18 1 0 -1.220816 0.036760 -2.115331 19 1 0 -0.146793 2.915356 -0.028124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6442336 0.8036386 0.6911737 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 340.7791394248 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000061 -0.000128 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) = -0.492376104575E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000023758 0.000085619 -0.000004511 2 6 0.000007284 -0.000023442 0.000012738 3 6 0.000072423 -0.000098384 0.000030147 4 6 0.000037704 0.000068164 0.000016160 5 6 0.000035970 0.000056217 0.000010934 6 6 0.000008680 -0.000104930 0.000016120 7 1 -0.000058637 0.000002490 -0.000029235 8 1 -0.000001875 -0.000021838 0.000005778 9 1 -0.000021318 0.000024884 -0.000002085 10 6 0.001837851 0.001081978 -0.002662381 11 6 -0.001777401 0.000916898 0.001701964 12 1 -0.000003677 -0.000027154 -0.000002482 13 1 -0.000004461 0.000020226 -0.000009408 14 1 -0.000062106 -0.000037929 0.000028646 15 16 -0.001738875 -0.000971519 0.002685596 16 8 0.001738783 -0.001003983 -0.001721521 17 8 -0.000039935 0.000008856 -0.000014496 18 1 -0.000033597 0.000047813 -0.000028733 19 1 -0.000020568 -0.000023964 -0.000033231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685596 RMS 0.000803243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165000 RMS 0.000445026 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -8.22D-07 DEPred=-5.59D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.35D-03 DXMaxT set to 2.03D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00832 0.00865 0.01441 0.01789 0.01947 Eigenvalues --- 0.02061 0.02100 0.02112 0.02132 0.02154 Eigenvalues --- 0.02831 0.03801 0.04227 0.04671 0.05774 Eigenvalues --- 0.09005 0.10649 0.12338 0.13506 0.15834 Eigenvalues --- 0.15990 0.16008 0.16111 0.16375 0.20535 Eigenvalues --- 0.21885 0.22122 0.22624 0.23838 0.25562 Eigenvalues --- 0.29579 0.31721 0.32295 0.32631 0.32910 Eigenvalues --- 0.34793 0.34933 0.35000 0.35032 0.38275 Eigenvalues --- 0.40981 0.43448 0.45670 0.46528 0.50021 Eigenvalues --- 0.51056 0.67493 0.80576 0.883941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.49685109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87459 -0.86867 -0.02657 0.02449 -0.00385 Iteration 1 RMS(Cart)= 0.00135224 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55772 -0.00001 0.00022 -0.00022 0.00000 2.55772 R2 2.73818 -0.00004 -0.00012 -0.00015 -0.00028 2.73790 R3 2.05963 0.00001 0.00002 0.00002 0.00004 2.05968 R4 2.76338 -0.00003 -0.00002 -0.00008 -0.00010 2.76328 R5 2.05866 -0.00003 -0.00003 -0.00009 -0.00012 2.05854 R6 2.76012 -0.00008 0.00004 -0.00002 0.00002 2.76014 R7 2.58871 -0.00011 0.00002 -0.00004 -0.00003 2.58868 R8 2.75648 -0.00004 -0.00006 -0.00009 -0.00015 2.75633 R9 2.59016 -0.00017 -0.00015 0.00010 -0.00005 2.59011 R10 2.55806 0.00003 0.00010 0.00002 0.00012 2.55818 R11 2.06051 -0.00003 -0.00007 -0.00005 -0.00013 2.06038 R12 2.05512 0.00001 -0.00001 0.00005 0.00003 2.05516 R13 2.04259 -0.00001 -0.00015 0.00005 -0.00009 2.04249 R14 4.57735 -0.00317 0.00000 0.00000 0.00000 4.57735 R15 2.04350 -0.00002 -0.00009 0.00001 -0.00008 2.04343 R16 2.05071 -0.00002 -0.00009 0.00002 -0.00008 2.05063 R17 3.85025 0.00246 0.00000 0.00000 0.00000 3.85025 R18 2.04796 -0.00001 -0.00008 0.00000 -0.00008 2.04788 R19 2.74033 -0.00007 -0.00010 0.00009 -0.00001 2.74032 R20 2.68744 0.00002 0.00013 0.00007 0.00020 2.68764 A1 2.10862 0.00002 0.00009 0.00002 0.00011 2.10873 A2 2.12160 -0.00003 -0.00016 -0.00013 -0.00030 2.12130 A3 2.05296 0.00001 0.00007 0.00011 0.00018 2.05314 A4 2.12286 -0.00004 -0.00014 0.00000 -0.00014 2.12272 A5 2.11896 0.00000 -0.00008 -0.00008 -0.00016 2.11880 A6 2.04136 0.00004 0.00022 0.00008 0.00030 2.04165 A7 2.05018 0.00003 -0.00003 0.00004 0.00001 2.05019 A8 2.10178 0.00012 0.00000 0.00009 0.00009 2.10187 A9 2.12516 -0.00015 -0.00002 -0.00008 -0.00009 2.12506 A10 2.06203 0.00004 0.00018 -0.00007 0.00010 2.06214 A11 2.11045 -0.00024 -0.00023 0.00010 -0.00013 2.11032 A12 2.10354 0.00020 0.00000 -0.00001 -0.00001 2.10353 A13 2.12420 -0.00005 -0.00018 -0.00002 -0.00020 2.12400 A14 2.04150 0.00003 0.00037 -0.00002 0.00035 2.04185 A15 2.11742 0.00002 -0.00019 0.00004 -0.00015 2.11727 A16 2.09795 0.00001 0.00006 0.00002 0.00009 2.09803 A17 2.05738 0.00001 0.00013 0.00006 0.00019 2.05757 A18 2.12785 -0.00002 -0.00019 -0.00008 -0.00028 2.12757 A19 2.12521 -0.00005 -0.00033 -0.00016 -0.00049 2.12472 A20 2.15322 -0.00004 -0.00005 -0.00026 -0.00031 2.15292 A21 1.96525 0.00009 0.00033 0.00043 0.00077 1.96602 A22 2.16010 -0.00003 -0.00043 -0.00018 -0.00061 2.15949 A23 1.72322 -0.00047 -0.00057 0.00016 -0.00041 1.72281 A24 2.13096 0.00001 0.00016 -0.00020 -0.00004 2.13093 A25 1.40853 0.00003 0.00080 0.00047 0.00127 1.40980 A26 1.97953 0.00004 0.00031 0.00032 0.00063 1.98017 A27 1.71818 0.00037 -0.00044 -0.00029 -0.00074 1.71744 A28 2.29740 -0.00008 -0.00059 -0.00042 -0.00101 2.29639 A29 2.13957 -0.00050 0.00015 0.00020 0.00035 2.13991 D1 0.01435 0.00002 0.00012 -0.00037 -0.00025 0.01410 D2 -3.13087 0.00005 -0.00015 -0.00011 -0.00025 -3.13112 D3 -3.13229 -0.00001 0.00017 -0.00020 -0.00004 -3.13233 D4 0.00568 0.00002 -0.00010 0.00006 -0.00004 0.00564 D5 -0.00234 -0.00003 -0.00060 -0.00018 -0.00078 -0.00313 D6 3.13304 -0.00003 -0.00072 -0.00005 -0.00077 3.13227 D7 -3.13908 0.00000 -0.00065 -0.00034 -0.00099 -3.14007 D8 -0.00369 0.00000 -0.00076 -0.00022 -0.00098 -0.00467 D9 -0.00064 0.00003 0.00067 0.00087 0.00154 0.00090 D10 -3.02615 0.00012 0.00110 0.00034 0.00144 -3.02472 D11 -3.13876 0.00000 0.00092 0.00062 0.00154 -3.13722 D12 0.11891 0.00009 0.00136 0.00008 0.00144 0.12035 D13 -0.02372 -0.00007 -0.00098 -0.00083 -0.00181 -0.02553 D14 -3.03760 -0.00003 -0.00053 -0.00095 -0.00148 -3.03908 D15 3.00013 -0.00014 -0.00142 -0.00027 -0.00169 2.99844 D16 -0.01374 -0.00010 -0.00097 -0.00040 -0.00136 -0.01511 D17 -0.01960 -0.00005 -0.00035 0.00077 0.00042 -0.01918 D18 -2.84068 -0.00005 -0.00022 0.00065 0.00043 -2.84025 D19 -3.04003 0.00003 0.00011 0.00020 0.00031 -3.03973 D20 0.42207 0.00003 0.00024 0.00008 0.00031 0.42239 D21 0.03646 0.00007 0.00055 0.00032 0.00087 0.03733 D22 -3.11696 0.00005 0.00070 0.00028 0.00098 -3.11598 D23 3.05087 -0.00001 0.00008 0.00045 0.00053 3.05140 D24 -0.10255 -0.00003 0.00023 0.00041 0.00064 -0.10191 D25 -0.40588 -0.00006 0.00041 -0.00079 -0.00038 -0.40626 D26 1.07087 -0.00033 0.00096 -0.00013 0.00083 1.07169 D27 2.91685 -0.00020 0.00007 -0.00045 -0.00037 2.91647 D28 2.86646 0.00000 0.00086 -0.00091 -0.00006 2.86640 D29 -1.93998 -0.00027 0.00141 -0.00025 0.00116 -1.93883 D30 -0.09400 -0.00014 0.00052 -0.00057 -0.00005 -0.09405 D31 -0.02358 -0.00002 0.00025 0.00020 0.00045 -0.02313 D32 3.12447 -0.00002 0.00037 0.00007 0.00044 3.12491 D33 3.13035 0.00000 0.00009 0.00024 0.00033 3.13067 D34 -0.00479 0.00001 0.00021 0.00011 0.00031 -0.00447 D35 -0.70221 -0.00007 -0.00058 0.00033 -0.00025 -0.70246 D36 1.44455 -0.00006 -0.00089 0.00016 -0.00073 1.44382 D37 -2.87496 -0.00006 -0.00045 0.00057 0.00012 -2.87484 D38 1.77586 -0.00005 -0.00089 -0.00082 -0.00171 1.77415 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004440 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-3.882153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343457 1.218337 -0.361435 2 6 0 -0.245506 0.686286 0.224525 3 6 0 0.843634 1.527614 0.718647 4 6 0 0.704676 2.972700 0.558107 5 6 0 -0.488894 3.479277 -0.109907 6 6 0 -1.470979 2.650904 -0.536402 7 1 0 2.137999 -0.109975 1.213997 8 1 0 -2.158354 0.590496 -0.721593 9 1 0 -0.135509 -0.389942 0.352112 10 6 0 2.001718 0.961780 1.182571 11 6 0 1.731429 3.819510 0.885685 12 1 0 -0.561591 4.559172 -0.241489 13 1 0 -2.369251 3.026242 -1.021145 14 1 0 2.520080 3.567240 1.587064 15 16 0 3.310299 1.721265 -0.708987 16 8 0 3.129155 3.132282 -0.427836 17 8 0 2.890909 0.915569 -1.803393 18 1 0 2.717114 1.490627 1.797236 19 1 0 1.734784 4.861935 0.589490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353486 0.000000 3 C 2.458780 1.462264 0.000000 4 C 2.849245 2.498362 1.460601 0.000000 5 C 2.430101 2.823452 2.504220 1.458586 0.000000 6 C 1.448835 2.437318 2.862579 2.456619 1.353732 7 H 4.045607 2.700774 2.145332 3.462295 4.640691 8 H 1.089934 2.136189 3.458962 3.938207 3.392096 9 H 2.134210 1.089332 2.184054 3.472133 3.912697 10 C 3.693234 2.458407 1.369873 2.473069 3.769806 11 C 4.216198 3.763309 2.463507 1.370626 2.456988 12 H 3.433202 3.913608 3.476617 2.181669 1.090308 13 H 2.180823 3.396672 3.949101 3.456289 2.138069 14 H 4.923506 4.219583 2.779334 2.169774 3.455629 15 S 4.693738 3.819211 2.856584 3.156087 4.228873 16 O 4.865373 4.218626 3.018773 2.622145 3.648528 17 O 4.483389 3.741941 3.305544 3.819435 4.567664 18 H 4.606760 3.449275 2.162094 2.789603 4.227340 19 H 4.863705 4.635816 3.453770 2.152049 2.710284 6 7 8 9 10 6 C 0.000000 7 H 4.869401 0.000000 8 H 2.179923 4.764013 0.000000 9 H 3.437976 2.447461 2.491185 0.000000 10 C 4.227012 1.080842 4.590196 2.661683 0.000000 11 C 3.693695 3.964081 5.304742 4.635692 2.885796 12 H 2.134348 5.586337 4.304711 5.002763 4.641092 13 H 1.087542 5.928492 2.463142 4.306478 5.312602 14 H 4.612735 3.715788 6.006551 4.923064 2.687143 15 S 4.873872 2.902687 5.584350 4.178124 2.422229 16 O 4.626526 3.766993 5.874072 4.865431 2.928413 17 O 4.862378 3.274638 5.174072 3.938244 3.115891 18 H 4.932771 1.799296 5.561019 3.709768 1.081334 19 H 4.053788 5.027174 5.926268 5.580014 3.954011 11 12 13 14 15 11 C 0.000000 12 H 2.659993 0.000000 13 H 4.591388 2.495069 0.000000 14 H 1.085147 3.718095 5.567853 0.000000 15 S 3.072205 4.823257 5.835898 3.050233 0.000000 16 O 2.037463 3.961357 5.531341 2.149414 1.450113 17 O 4.124125 5.256914 5.721550 4.320194 1.422238 18 H 2.688159 4.931762 6.014357 2.096502 2.585772 19 H 1.083694 2.460799 4.775669 1.813306 3.745944 16 17 18 19 16 O 0.000000 17 O 2.619683 0.000000 18 H 2.795667 3.650401 0.000000 19 H 2.443546 4.757764 3.713400 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 2.547012 -1.122471 0.268656 2 6 0 1.486581 -1.394234 -0.527305 3 6 0 0.519418 -0.361080 -0.895278 4 6 0 0.739065 0.984583 -0.371538 5 6 0 1.883463 1.203207 0.505974 6 6 0 2.752861 0.208727 0.802195 7 1 0 -0.822003 -1.704701 -1.894139 8 1 0 3.271815 -1.891618 0.535170 9 1 0 1.317434 -2.393895 -0.925692 10 6 0 -0.616465 -0.688926 -1.587260 11 6 0 -0.184292 1.977516 -0.571812 12 1 0 2.015440 2.208959 0.905744 13 1 0 3.615711 0.371837 1.443780 14 1 0 -0.906002 1.974689 -1.382164 15 16 0 -2.070805 -0.282528 0.306660 16 8 0 -1.762809 1.131446 0.399634 17 8 0 -1.831638 -1.361387 1.201993 18 1 0 -1.221282 0.035810 -2.114742 19 1 0 -0.148517 2.914973 -0.029331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440492 0.8038160 0.6914806 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 340.7964988719 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000020 -0.000228 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) = -0.492417979234E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 -0.000015076 -0.000000489 -0.000006665 2 6 0.000011405 -0.000000403 -0.000002694 3 6 0.000020675 -0.000066454 0.000034485 4 6 0.000020554 0.000044050 0.000001535 5 6 -0.000037431 -0.000024007 -0.000021531 6 6 0.000009687 0.000018889 0.000006430 7 1 -0.000009545 -0.000017550 0.000001817 8 1 -0.000010491 -0.000004768 -0.000006680 9 1 0.000007494 -0.000000936 0.000004799 10 6 0.001825621 0.001082000 -0.002673450 11 6 -0.001753114 0.000901100 0.001678910 12 1 0.000014472 0.000003840 0.000005235 13 1 -0.000012997 0.000002645 -0.000002771 14 1 -0.000004800 -0.000006981 0.000012138 15 16 -0.001830535 -0.001046391 0.002634282 16 8 0.001763838 -0.000911052 -0.001660271 17 8 0.000004746 0.000010349 0.000013339 18 1 0.000000984 0.000016422 -0.000005594 19 1 -0.000005486 -0.000000265 -0.000013314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673450 RMS 0.000799691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174305 RMS 0.000442202 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -4.19D-07 DEPred=-3.88D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.15D-03 DXMaxT set to 2.03D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00808 0.00882 0.01464 0.01797 0.01951 Eigenvalues --- 0.02072 0.02109 0.02109 0.02132 0.02158 Eigenvalues --- 0.02823 0.03707 0.04233 0.04628 0.05664 Eigenvalues --- 0.08474 0.10591 0.12284 0.13711 0.15954 Eigenvalues --- 0.15989 0.16007 0.16216 0.16370 0.20489 Eigenvalues --- 0.21925 0.22125 0.22831 0.23801 0.25524 Eigenvalues --- 0.29070 0.31965 0.32332 0.32624 0.32924 Eigenvalues --- 0.34758 0.34915 0.34997 0.35074 0.38194 Eigenvalues --- 0.41007 0.43520 0.45662 0.46653 0.50232 Eigenvalues --- 0.50641 0.66005 0.79933 0.884671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.59844396D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05339 -0.02794 -0.04706 0.01357 0.00804 Iteration 1 RMS(Cart)= 0.00016249 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55772 0.00004 0.00000 0.00007 0.00007 2.55779 R2 2.73790 0.00004 -0.00002 0.00004 0.00002 2.73792 R3 2.05968 0.00001 0.00001 0.00003 0.00004 2.05972 R4 2.76328 0.00000 0.00000 0.00003 0.00003 2.76330 R5 2.05854 0.00000 -0.00002 0.00001 0.00000 2.05854 R6 2.76014 -0.00006 0.00004 0.00007 0.00011 2.76025 R7 2.58868 -0.00002 -0.00003 -0.00003 -0.00006 2.58862 R8 2.75633 0.00001 0.00000 0.00005 0.00005 2.75638 R9 2.59011 -0.00007 -0.00003 0.00003 0.00000 2.59011 R10 2.55818 0.00001 0.00000 -0.00001 -0.00001 2.55817 R11 2.06038 0.00000 -0.00002 0.00002 0.00000 2.06038 R12 2.05516 0.00001 0.00001 0.00003 0.00004 2.05520 R13 2.04249 0.00002 0.00000 0.00004 0.00004 2.04253 R14 4.57735 -0.00317 0.00000 0.00000 0.00000 4.57735 R15 2.04343 0.00001 0.00000 0.00002 0.00002 2.04345 R16 2.05063 0.00001 -0.00001 0.00002 0.00001 2.05064 R17 3.85025 0.00242 0.00000 0.00000 0.00000 3.85025 R18 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R19 2.74032 -0.00001 -0.00003 -0.00005 -0.00007 2.74024 R20 2.68764 -0.00002 0.00001 -0.00003 -0.00002 2.68762 A1 2.10873 0.00000 0.00001 -0.00002 -0.00001 2.10872 A2 2.12130 0.00000 -0.00002 0.00004 0.00001 2.12131 A3 2.05314 0.00000 0.00001 -0.00001 0.00000 2.05314 A4 2.12272 -0.00002 -0.00001 0.00004 0.00002 2.12275 A5 2.11880 0.00002 -0.00001 0.00004 0.00003 2.11883 A6 2.04165 0.00000 0.00002 -0.00007 -0.00005 2.04160 A7 2.05019 0.00002 0.00000 -0.00001 -0.00002 2.05018 A8 2.10187 0.00011 0.00000 0.00004 0.00004 2.10191 A9 2.12506 -0.00014 -0.00001 -0.00004 -0.00005 2.12502 A10 2.06214 0.00003 0.00000 -0.00004 -0.00004 2.06209 A11 2.11032 -0.00023 0.00001 0.00000 0.00001 2.11033 A12 2.10353 0.00020 -0.00001 0.00005 0.00003 2.10356 A13 2.12400 -0.00002 -0.00001 0.00007 0.00005 2.12406 A14 2.04185 -0.00001 0.00001 -0.00012 -0.00011 2.04174 A15 2.11727 0.00003 0.00000 0.00005 0.00005 2.11733 A16 2.09803 0.00000 0.00001 -0.00002 -0.00001 2.09802 A17 2.05757 0.00000 0.00001 0.00000 0.00001 2.05758 A18 2.12757 0.00000 -0.00003 0.00003 0.00000 2.12757 A19 2.12472 -0.00001 -0.00008 0.00001 -0.00007 2.12465 A20 2.15292 -0.00001 -0.00006 -0.00005 -0.00011 2.15280 A21 1.96602 0.00002 0.00013 0.00000 0.00013 1.96615 A22 2.15949 0.00000 -0.00004 -0.00004 -0.00008 2.15941 A23 1.72281 -0.00045 -0.00001 -0.00003 -0.00004 1.72277 A24 2.13093 0.00002 -0.00004 -0.00001 -0.00005 2.13087 A25 1.40980 0.00000 0.00009 -0.00003 0.00006 1.40987 A26 1.98017 0.00000 0.00008 0.00006 0.00015 1.98031 A27 1.71744 0.00037 -0.00007 0.00002 -0.00005 1.71739 A28 2.29639 0.00000 -0.00010 0.00011 0.00001 2.29640 A29 2.13991 -0.00054 -0.00002 0.00028 0.00026 2.14018 D1 0.01410 0.00003 0.00002 0.00004 0.00006 0.01416 D2 -3.13112 0.00005 0.00001 -0.00002 -0.00001 -3.13113 D3 -3.13233 0.00000 0.00000 0.00004 0.00005 -3.13228 D4 0.00564 0.00002 0.00000 -0.00002 -0.00002 0.00562 D5 -0.00313 -0.00002 -0.00002 0.00005 0.00002 -0.00310 D6 3.13227 -0.00002 -0.00002 0.00001 -0.00001 3.13226 D7 -3.14007 0.00001 -0.00001 0.00004 0.00004 -3.14003 D8 -0.00467 0.00001 0.00000 0.00001 0.00000 -0.00467 D9 0.00090 0.00001 0.00002 -0.00005 -0.00003 0.00087 D10 -3.02472 0.00010 0.00007 0.00013 0.00019 -3.02452 D11 -3.13722 -0.00001 0.00003 0.00001 0.00004 -3.13718 D12 0.12035 0.00008 0.00008 0.00018 0.00026 0.12061 D13 -0.02553 -0.00006 -0.00006 -0.00002 -0.00008 -0.02561 D14 -3.03908 -0.00002 0.00000 -0.00006 -0.00006 -3.03914 D15 2.99844 -0.00013 -0.00011 -0.00019 -0.00030 2.99814 D16 -0.01511 -0.00009 -0.00005 -0.00023 -0.00028 -0.01539 D17 -0.01918 -0.00005 -0.00006 -0.00034 -0.00040 -0.01959 D18 -2.84025 -0.00005 -0.00005 -0.00020 -0.00024 -2.84050 D19 -3.03973 0.00003 -0.00001 -0.00016 -0.00017 -3.03990 D20 0.42239 0.00003 0.00000 -0.00002 -0.00001 0.42238 D21 0.03733 0.00007 0.00006 0.00011 0.00017 0.03750 D22 -3.11598 0.00004 0.00006 0.00003 0.00009 -3.11589 D23 3.05140 -0.00001 0.00000 0.00015 0.00014 3.05154 D24 -0.10191 -0.00004 0.00000 0.00006 0.00006 -0.10184 D25 -0.40626 -0.00004 -0.00006 -0.00003 -0.00009 -0.40635 D26 1.07169 -0.00034 0.00004 -0.00008 -0.00005 1.07165 D27 2.91647 -0.00019 -0.00007 -0.00009 -0.00016 2.91631 D28 2.86640 0.00002 0.00000 -0.00006 -0.00006 2.86634 D29 -1.93883 -0.00028 0.00010 -0.00012 -0.00002 -1.93884 D30 -0.09405 -0.00013 -0.00001 -0.00012 -0.00013 -0.09418 D31 -0.02313 -0.00003 -0.00002 -0.00013 -0.00014 -0.02328 D32 3.12491 -0.00002 -0.00002 -0.00009 -0.00011 3.12480 D33 3.13067 0.00000 -0.00002 -0.00004 -0.00006 3.13062 D34 -0.00447 0.00000 -0.00002 0.00000 -0.00002 -0.00449 D35 -0.70246 -0.00005 0.00004 0.00027 0.00031 -0.70215 D36 1.44382 -0.00001 0.00000 0.00023 0.00023 1.44405 D37 -2.87484 -0.00006 0.00010 0.00029 0.00039 -2.87445 D38 1.77415 0.00000 0.00001 -0.00045 -0.00044 1.77371 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.989692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4488 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4606 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3699 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4586 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3537 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4222 -DE/DX = -0.0032 ! ! R15 R(10,18) 1.0813 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0375 -DE/DX = 0.0024 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4501 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4222 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5417 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6231 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3985 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4675 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4283 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.7572 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.1517 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9124 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.5231 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6965 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9892 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2084 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9006 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.7372 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.353 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.6445 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.7299 -DE/DX = 0.0 ! ! A23 A(4,11,16) 98.7099 -DE/DX = -0.0004 ! ! A24 A(4,11,19) 122.093 -DE/DX = 0.0 ! ! A25 A(14,11,16) 80.7758 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.4551 -DE/DX = 0.0 ! ! A27 A(16,11,19) 98.4023 -DE/DX = 0.0004 ! ! A28 A(16,15,17) 131.5736 -DE/DX = 0.0 ! ! A29 A(11,16,15) 122.6081 -DE/DX = -0.0005 ! ! D1 D(6,1,2,3) 0.808 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3998 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4691 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3231 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1793 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4659 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9127 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2675 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0514 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.3034 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.7495 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.8956 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.4628 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -174.1265 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.798 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) -0.8657 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -1.099 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -162.7346 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.1634 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 24.201 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.1387 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.5323 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8321 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.8389 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -23.2772 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.4035 -DE/DX = -0.0003 ! ! D27 D(3,4,11,19) 167.1015 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 164.2328 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -111.0865 -DE/DX = -0.0003 ! ! D30 D(5,4,11,19) -5.3885 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.3255 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0439 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3744 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2563 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -40.2477 -DE/DX = -0.0001 ! ! D36 D(14,11,16,15) 82.7248 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -164.7164 -DE/DX = -0.0001 ! ! D38 D(17,15,16,11) 101.6514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343457 1.218337 -0.361435 2 6 0 -0.245506 0.686286 0.224525 3 6 0 0.843634 1.527614 0.718647 4 6 0 0.704676 2.972700 0.558107 5 6 0 -0.488894 3.479277 -0.109907 6 6 0 -1.470979 2.650904 -0.536402 7 1 0 2.137999 -0.109975 1.213997 8 1 0 -2.158354 0.590496 -0.721593 9 1 0 -0.135509 -0.389942 0.352112 10 6 0 2.001718 0.961780 1.182571 11 6 0 1.731429 3.819510 0.885685 12 1 0 -0.561591 4.559172 -0.241489 13 1 0 -2.369251 3.026242 -1.021145 14 1 0 2.520080 3.567240 1.587064 15 16 0 3.310299 1.721265 -0.708987 16 8 0 3.129155 3.132282 -0.427836 17 8 0 2.890909 0.915569 -1.803393 18 1 0 2.717114 1.490627 1.797236 19 1 0 1.734784 4.861935 0.589490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353486 0.000000 3 C 2.458780 1.462264 0.000000 4 C 2.849245 2.498362 1.460601 0.000000 5 C 2.430101 2.823452 2.504220 1.458586 0.000000 6 C 1.448835 2.437318 2.862579 2.456619 1.353732 7 H 4.045607 2.700774 2.145332 3.462295 4.640691 8 H 1.089934 2.136189 3.458962 3.938207 3.392096 9 H 2.134210 1.089332 2.184054 3.472133 3.912697 10 C 3.693234 2.458407 1.369873 2.473069 3.769806 11 C 4.216198 3.763309 2.463507 1.370626 2.456988 12 H 3.433202 3.913608 3.476617 2.181669 1.090308 13 H 2.180823 3.396672 3.949101 3.456289 2.138069 14 H 4.923506 4.219583 2.779334 2.169774 3.455629 15 S 4.693738 3.819211 2.856584 3.156087 4.228873 16 O 4.865373 4.218626 3.018773 2.622145 3.648528 17 O 4.483389 3.741941 3.305544 3.819435 4.567664 18 H 4.606760 3.449275 2.162094 2.789603 4.227340 19 H 4.863705 4.635816 3.453770 2.152049 2.710284 6 7 8 9 10 6 C 0.000000 7 H 4.869401 0.000000 8 H 2.179923 4.764013 0.000000 9 H 3.437976 2.447461 2.491185 0.000000 10 C 4.227012 1.080842 4.590196 2.661683 0.000000 11 C 3.693695 3.964081 5.304742 4.635692 2.885796 12 H 2.134348 5.586337 4.304711 5.002763 4.641092 13 H 1.087542 5.928492 2.463142 4.306478 5.312602 14 H 4.612735 3.715788 6.006551 4.923064 2.687143 15 S 4.873872 2.902687 5.584350 4.178124 2.422229 16 O 4.626526 3.766993 5.874072 4.865431 2.928413 17 O 4.862378 3.274638 5.174072 3.938244 3.115891 18 H 4.932771 1.799296 5.561019 3.709768 1.081334 19 H 4.053788 5.027174 5.926268 5.580014 3.954011 11 12 13 14 15 11 C 0.000000 12 H 2.659993 0.000000 13 H 4.591388 2.495069 0.000000 14 H 1.085147 3.718095 5.567853 0.000000 15 S 3.072205 4.823257 5.835898 3.050233 0.000000 16 O 2.037463 3.961357 5.531341 2.149414 1.450113 17 O 4.124125 5.256914 5.721550 4.320194 1.422238 18 H 2.688159 4.931762 6.014357 2.096502 2.585772 19 H 1.083694 2.460799 4.775669 1.813306 3.745944 16 17 18 19 16 O 0.000000 17 O 2.619683 0.000000 18 H 2.795667 3.650401 0.000000 19 H 2.443546 4.757764 3.713400 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 2.547012 -1.122471 0.268656 2 6 0 1.486581 -1.394234 -0.527305 3 6 0 0.519418 -0.361080 -0.895278 4 6 0 0.739065 0.984583 -0.371538 5 6 0 1.883463 1.203207 0.505974 6 6 0 2.752861 0.208727 0.802195 7 1 0 -0.822003 -1.704701 -1.894139 8 1 0 3.271815 -1.891618 0.535170 9 1 0 1.317434 -2.393895 -0.925692 10 6 0 -0.616465 -0.688926 -1.587260 11 6 0 -0.184292 1.977516 -0.571812 12 1 0 2.015440 2.208959 0.905744 13 1 0 3.615711 0.371837 1.443780 14 1 0 -0.906002 1.974689 -1.382164 15 16 0 -2.070805 -0.282528 0.306660 16 8 0 -1.762809 1.131446 0.399634 17 8 0 -1.831638 -1.361387 1.201993 18 1 0 -1.221282 0.035810 -2.114742 19 1 0 -0.148517 2.914973 -0.029331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440492 0.8038160 0.6914806 ********************************************************************** 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 -- -1.17073 -1.09796 -1.08599 -1.01375 -0.98731 Alpha occ. eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 Alpha occ. eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 Alpha occ. eigenvalues -- -0.53594 -0.52494 -0.51805 -0.50933 -0.49413 Alpha occ. eigenvalues -- -0.47852 -0.45273 -0.44355 -0.43175 -0.42729 Alpha occ. eigenvalues -- -0.39746 -0.37627 -0.34312 -0.30921 Alpha virt. eigenvalues -- -0.03035 -0.01326 0.01966 0.03384 0.04536 Alpha virt. eigenvalues -- 0.09493 0.10378 0.14358 0.14568 0.16162 Alpha virt. eigenvalues -- 0.17185 0.18507 0.19007 0.19599 0.20926 Alpha virt. eigenvalues -- 0.21025 0.21406 0.21628 0.21714 0.22559 Alpha virt. eigenvalues -- 0.22750 0.22895 0.23622 0.28292 0.29260 Alpha virt. eigenvalues -- 0.29797 0.30431 0.33427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.09796 -1.08599 -1.01375 -0.98731 1 1 C 1S 0.01325 -0.21018 -0.24969 0.37707 -0.15191 2 1PX -0.00758 0.06033 0.06324 -0.01894 0.08333 3 1PY 0.00403 -0.05328 -0.05818 0.06512 0.08339 4 1PZ -0.00308 0.02513 0.02590 0.00532 0.08059 5 2 C 1S 0.02867 -0.23291 -0.25281 0.15511 -0.36544 6 1PX -0.01233 0.00210 -0.01528 0.15135 0.04296 7 1PY 0.01231 -0.08301 -0.07891 -0.00033 -0.01836 8 1PZ -0.00075 -0.02309 -0.03323 0.09941 0.02226 9 3 C 1S 0.07986 -0.31474 -0.25198 -0.26815 -0.31694 10 1PX -0.02971 -0.01700 -0.05260 0.15157 0.03524 11 1PY 0.00630 -0.03697 -0.00496 -0.07971 0.18491 12 1PZ 0.00807 -0.03343 -0.03886 0.06358 0.06123 13 4 C 1S 0.05797 -0.32320 -0.23662 -0.28246 0.28434 14 1PX -0.02164 0.00545 -0.04890 0.16728 0.03155 15 1PY -0.01538 0.04390 0.05230 -0.04307 0.19328 16 1PZ -0.00355 -0.00252 -0.01521 0.08647 0.09004 17 5 C 1S 0.01890 -0.23980 -0.24523 0.14184 0.38403 18 1PX -0.00880 0.02810 0.00453 0.13470 -0.02804 19 1PY -0.00643 0.06907 0.07978 -0.10548 0.01104 20 1PZ -0.00561 0.03880 0.02896 0.05857 -0.01654 21 6 C 1S 0.01149 -0.20842 -0.24404 0.36519 0.18304 22 1PX -0.00675 0.07073 0.07289 -0.03613 -0.05395 23 1PY -0.00045 0.00368 0.00902 -0.05025 0.13241 24 1PZ -0.00398 0.04907 0.05286 -0.04019 0.00224 25 7 H 1S 0.02776 -0.04874 -0.03614 -0.10298 -0.14146 26 8 H 1S 0.00267 -0.05959 -0.07459 0.14426 -0.06166 27 9 H 1S 0.01026 -0.07067 -0.07782 0.03982 -0.16762 28 10 C 1S 0.07967 -0.16246 -0.09329 -0.30428 -0.31186 29 1PX -0.00227 -0.06400 -0.06049 -0.06696 -0.09777 30 1PY 0.01471 -0.03991 -0.00349 -0.05850 0.02276 31 1PZ 0.03813 -0.04449 -0.03140 -0.04368 -0.04619 32 11 C 1S 0.03856 -0.19345 -0.07624 -0.34700 0.30954 33 1PX -0.00184 -0.03636 -0.05896 -0.04767 0.08692 34 1PY -0.02780 0.07819 0.03119 0.08433 -0.02563 35 1PZ 0.00267 -0.01214 -0.00367 0.01304 0.04239 36 12 H 1S 0.00536 -0.07568 -0.07507 0.03326 0.17821 37 13 H 1S 0.00219 -0.05853 -0.07208 0.13814 0.07358 38 14 H 1S 0.02327 -0.08362 -0.01328 -0.15470 0.09469 39 15 S 1S 0.62526 0.01902 0.07169 0.03575 -0.00900 40 1PX 0.11814 -0.03103 0.00740 -0.03314 -0.01390 41 1PY 0.01003 -0.29710 0.33822 0.07583 -0.00107 42 1PZ 0.18749 0.12988 -0.07317 0.04494 0.04019 43 1D 0 -0.02347 0.02247 -0.03086 -0.01057 -0.00020 44 1D+1 0.01119 0.00942 -0.00498 0.00384 0.00366 45 1D-1 -0.05694 -0.04227 0.03711 0.00500 -0.00698 46 1D+2 -0.08202 0.00439 -0.02620 -0.01811 -0.00336 47 1D-2 0.00510 -0.02467 0.02735 0.00426 0.00166 48 16 O 1S 0.39213 -0.37585 0.50102 0.13454 0.02751 49 1PX -0.02663 -0.00045 -0.04713 -0.06292 0.02747 50 1PY -0.23297 0.09741 -0.15648 -0.06142 0.01957 51 1PZ 0.00474 0.04083 -0.01829 0.03625 -0.00585 52 17 O 1S 0.48804 0.41072 -0.35856 -0.02701 0.05213 53 1PX -0.02940 -0.03410 0.02156 -0.00786 -0.00733 54 1PY 0.22386 0.09238 -0.05937 0.00838 0.01133 55 1PZ -0.15619 -0.08804 0.07652 0.01242 0.00145 56 18 H 1S 0.03843 -0.07047 -0.02082 -0.13886 -0.09712 57 19 H 1S 0.00912 -0.06492 -0.02595 -0.12149 0.14554 6 7 8 9 10 O O O O O Eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 1 1 C 1S 0.30890 0.26675 0.11268 0.12537 0.20512 2 1PX -0.07513 0.16519 0.13193 -0.00263 0.05375 3 1PY -0.14512 0.06194 0.14325 -0.11006 -0.13222 4 1PZ -0.09472 0.13195 0.13012 -0.03250 -0.00428 5 2 C 1S 0.27797 -0.20337 -0.29821 -0.01705 -0.13421 6 1PX 0.16569 0.11513 0.02208 0.13762 0.19765 7 1PY -0.04941 -0.06732 0.18438 -0.07465 -0.05688 8 1PZ 0.09409 0.06377 0.06580 0.07848 0.11386 9 3 C 1S -0.14465 -0.17382 0.19091 -0.16447 -0.14404 10 1PX 0.14252 -0.22199 0.00138 -0.04961 -0.10188 11 1PY 0.02336 -0.01142 0.31115 0.05985 0.13875 12 1PZ 0.08655 -0.13576 0.08194 0.01361 -0.04867 13 4 C 1S 0.09956 -0.20769 0.22798 0.11052 0.17609 14 1PX -0.14216 -0.17509 -0.08703 0.06625 0.12180 15 1PY 0.13899 0.13105 -0.25304 0.09279 0.04175 16 1PZ -0.04569 -0.07179 -0.14198 0.06498 0.09923 17 5 C 1S -0.30236 -0.16855 -0.28166 0.08153 0.10991 18 1PX -0.13521 0.15012 -0.05499 -0.12472 -0.20112 19 1PY 0.06256 -0.04096 -0.16996 0.08041 0.08556 20 1PZ -0.07121 0.09537 -0.09136 -0.06451 -0.11512 21 6 C 1S -0.25544 0.31061 0.09779 -0.15078 -0.20266 22 1PX 0.04300 0.12411 0.07052 -0.04306 -0.07069 23 1PY -0.20668 -0.14465 -0.22831 -0.04068 -0.10293 24 1PZ -0.03132 0.04337 -0.02111 -0.04168 -0.08055 25 7 H 1S -0.14555 0.15916 -0.17784 0.06740 0.15296 26 8 H 1S 0.15451 0.17708 0.06230 0.09720 0.17263 27 9 H 1S 0.11566 -0.07703 -0.25244 0.00333 -0.07283 28 10 C 1S -0.32750 0.32490 -0.16392 0.09266 0.24412 29 1PX -0.03249 -0.09157 0.06131 -0.15282 -0.12615 30 1PY 0.00123 0.01992 0.14696 0.00110 0.00221 31 1PZ -0.01393 -0.05956 0.07888 -0.03116 -0.13308 32 11 C 1S 0.37104 0.26540 -0.15152 -0.07588 -0.22102 33 1PX 0.01319 -0.09636 0.04392 0.13824 0.11696 34 1PY 0.00127 0.05556 -0.17851 -0.04395 -0.12181 35 1PZ 0.00271 -0.05407 -0.04643 0.01516 0.08296 36 12 H 1S -0.12625 -0.06484 -0.24702 0.05828 0.05791 37 13 H 1S -0.12295 0.19872 0.05052 -0.10697 -0.16530 38 14 H 1S 0.15846 0.19108 -0.07472 -0.09386 -0.17868 39 15 S 1S -0.04078 0.02173 0.03283 0.44180 -0.27324 40 1PX -0.01159 0.02928 0.00468 -0.02045 0.01944 41 1PY -0.00081 -0.03633 0.01598 0.00450 0.00252 42 1PZ 0.04378 -0.06924 0.01371 -0.08122 0.00185 43 1D 0 -0.00020 0.00679 -0.00208 0.00045 0.00026 44 1D+1 0.00398 -0.00460 0.00029 -0.00418 -0.00083 45 1D-1 -0.00829 -0.00440 0.00158 0.01328 0.00262 46 1D+2 -0.00183 0.00998 0.00071 0.00700 -0.00651 47 1D-2 0.00223 -0.00071 0.00212 -0.00003 -0.00102 48 16 O 1S 0.05395 -0.03621 -0.07159 -0.44150 0.25489 49 1PX 0.04420 0.05312 -0.01340 -0.08171 0.00934 50 1PY 0.04486 0.03911 -0.05903 -0.27145 0.12782 51 1PZ -0.01667 -0.06084 0.01134 -0.00971 0.04000 52 17 O 1S 0.06275 -0.00620 -0.04032 -0.42539 0.27518 53 1PX -0.00499 0.00832 -0.00118 -0.03455 0.03239 54 1PY 0.00358 -0.00834 0.01840 0.15269 -0.13526 55 1PZ 0.00997 -0.01927 -0.00281 -0.14858 0.10468 56 18 H 1S -0.13202 0.21255 -0.06981 0.10321 0.18724 57 19 H 1S 0.17081 0.13172 -0.17670 -0.05473 -0.14166 11 12 13 14 15 O O O O O Eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 1 1 C 1S 0.03537 -0.02630 0.18412 -0.01700 -0.02606 2 1PX 0.26388 -0.10400 0.11004 -0.03258 0.10798 3 1PY -0.21258 -0.25420 -0.12914 0.01530 -0.09597 4 1PZ 0.11978 -0.14553 0.04612 0.07068 0.01397 5 2 C 1S 0.00646 0.07919 -0.18050 0.00972 0.00108 6 1PX -0.10393 0.19847 0.04272 -0.07860 -0.02095 7 1PY -0.22601 -0.19697 0.18426 -0.05003 -0.07266 8 1PZ -0.13104 0.07437 0.09982 0.06244 -0.07878 9 3 C 1S 0.10193 -0.02747 0.20273 -0.05507 0.01384 10 1PX -0.14262 -0.09114 -0.15671 -0.09121 0.09506 11 1PY -0.06156 0.26583 -0.03260 -0.07562 0.09696 12 1PZ -0.10245 0.00928 -0.06400 0.18892 0.00795 13 4 C 1S 0.09270 -0.02396 -0.20896 0.01334 0.07515 14 1PX -0.12130 -0.16437 0.11172 -0.11184 0.07335 15 1PY 0.15478 -0.16870 -0.13844 -0.02148 -0.10639 16 1PZ -0.02727 -0.16820 0.06221 0.21233 -0.03091 17 5 C 1S 0.00146 0.08348 0.17295 -0.01493 0.00653 18 1PX -0.01929 0.22885 -0.00075 -0.08859 -0.02749 19 1PY 0.27188 0.04109 0.20424 -0.05268 -0.00350 20 1PZ 0.07258 0.16847 0.07527 0.05095 -0.05016 21 6 C 1S 0.04135 -0.02945 -0.19105 0.01934 -0.00512 22 1PX 0.30025 -0.02180 -0.13186 -0.02589 0.08998 23 1PY 0.00027 0.30269 -0.03436 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0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.13835 32 11 C 1S 0.00000 1.13650 33 1PX 0.00000 0.00000 0.93294 34 1PY 0.00000 0.00000 0.00000 1.02766 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99654 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85788 37 13 H 1S 0.00000 0.84727 38 14 H 1S 0.00000 0.00000 0.85155 39 15 S 1S 0.00000 0.00000 0.00000 1.88185 40 1PX 0.00000 0.00000 0.00000 0.00000 0.82489 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77713 42 1PZ 0.00000 0.85545 43 1D 0 0.00000 0.00000 0.06949 44 1D+1 0.00000 0.00000 0.00000 0.01658 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.13689 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18261 47 1D-2 0.00000 0.07758 48 16 O 1S 0.00000 0.00000 1.88326 49 1PX 0.00000 0.00000 0.00000 1.61454 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42837 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70274 52 17 O 1S 0.00000 1.87382 53 1PX 0.00000 0.00000 1.63388 54 1PY 0.00000 0.00000 0.00000 1.47716 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83013 57 19 H 1S 0.00000 0.85336 Gross orbital populations: 1 1 1 C 1S 1.10797 2 1PX 0.99787 3 1PY 1.00675 4 1PZ 0.94893 5 2 C 1S 1.11265 6 1PX 1.01238 7 1PY 1.06755 8 1PZ 1.04957 9 3 C 1S 1.08879 10 1PX 0.90260 11 1PY 0.93122 12 1PZ 0.88814 13 4 C 1S 1.08692 14 1PX 1.01068 15 1PY 0.99035 16 1PZ 1.06591 17 5 C 1S 1.10869 18 1PX 0.96138 19 1PY 1.04573 20 1PZ 0.96109 21 6 C 1S 1.10557 22 1PX 1.06137 23 1PY 0.98719 24 1PZ 1.05762 25 7 H 1S 0.82865 26 8 H 1S 0.85837 27 9 H 1S 0.83975 28 10 C 1S 1.12649 29 1PX 1.09537 30 1PY 1.16599 31 1PZ 1.13835 32 11 C 1S 1.13650 33 1PX 0.93294 34 1PY 1.02766 35 1PZ 0.99654 36 12 H 1S 0.85788 37 13 H 1S 0.84727 38 14 H 1S 0.85155 39 15 S 1S 1.88185 40 1PX 0.82489 41 1PY 0.77713 42 1PZ 0.85545 43 1D 0 0.06949 44 1D+1 0.01658 45 1D-1 0.13689 46 1D+2 0.18261 47 1D-2 0.07758 48 16 O 1S 1.88326 49 1PX 1.61454 50 1PY 1.42837 51 1PZ 1.70274 52 17 O 1S 1.87382 53 1PX 1.63388 54 1PY 1.47716 55 1PZ 1.62000 56 18 H 1S 0.83013 57 19 H 1S 0.85336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810750 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.076898 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211751 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 0.828650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839746 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.526198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 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 0.847275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851550 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822488 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628917 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830129 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 0.853361 Mulliken charges: 1 1 C -0.061532 2 C -0.242146 3 C 0.189250 4 C -0.153858 5 C -0.076898 6 C -0.211751 7 H 0.171350 8 H 0.141629 9 H 0.160254 10 C -0.526198 11 C -0.093640 12 H 0.142125 13 H 0.152725 14 H 0.148450 15 S 1.177512 16 O -0.628917 17 O -0.604864 18 H 0.169871 19 H 0.146639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080097 2 C -0.081892 3 C 0.189250 4 C -0.153858 5 C 0.065227 6 C -0.059026 10 C -0.184976 11 C 0.201448 15 S 1.177512 16 O -0.628917 17 O -0.604864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0292 Y= 1.4153 Z= -2.2113 Tot= 2.6256 N-N= 3.407964988719D+02 E-N=-6.101736359386D+02 KE=-3.439676035016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.906426 2 O -1.097958 -1.007884 3 O -1.085990 -0.970839 4 O -1.013749 -1.016526 5 O -0.987311 -1.004698 6 O -0.900838 -0.910430 7 O -0.843578 -0.861071 8 O -0.770802 -0.777008 9 O -0.748312 -0.650692 10 O -0.713577 -0.690947 11 O -0.631075 -0.622734 12 O -0.608941 -0.580756 13 O -0.589382 -0.607240 14 O -0.566545 -0.452537 15 O -0.545140 -0.402338 16 O -0.535941 -0.426444 17 O -0.524944 -0.526123 18 O -0.518045 -0.448906 19 O -0.509335 -0.522676 20 O -0.494130 -0.484788 21 O -0.478517 -0.441292 22 O -0.452727 -0.433664 23 O -0.443554 -0.343214 24 O -0.431754 -0.388813 25 O -0.427286 -0.333809 26 O -0.397465 -0.386711 27 O -0.376265 -0.370814 28 O -0.343123 -0.284750 29 O -0.309213 -0.344253 30 V -0.030351 -0.298940 31 V -0.013259 -0.156533 32 V 0.019657 -0.124181 33 V 0.033840 -0.274382 34 V 0.045362 -0.216551 35 V 0.094932 -0.207131 36 V 0.103784 -0.062189 37 V 0.143582 -0.216765 38 V 0.145685 -0.211445 39 V 0.161616 -0.228372 40 V 0.171854 -0.198632 41 V 0.185066 -0.219160 42 V 0.190074 -0.204346 43 V 0.195994 -0.213736 44 V 0.209264 -0.222024 45 V 0.210246 -0.236110 46 V 0.214059 -0.258269 47 V 0.216281 -0.242103 48 V 0.217136 -0.242562 49 V 0.225593 -0.221089 50 V 0.227496 -0.215952 51 V 0.228953 -0.233309 52 V 0.236218 -0.244107 53 V 0.282918 -0.061644 54 V 0.292602 -0.120924 55 V 0.297966 -0.096435 56 V 0.304313 -0.102333 57 V 0.334271 -0.039406 Total kinetic energy from orbitals=-3.439676035016D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||EX3_REACTANTSOPT_ENDO||0,1|C,-1.3434573753,1.2 183373117,-0.3614347812|C,-0.2455058143,0.6862856913,0.2245246655|C,0. 843634373,1.5276137502,0.7186468491|C,0.7046763733,2.9726998963,0.5581 071567|C,-0.48889358,3.4792765691,-0.1099069778|C,-1.4709785427,2.6509 042636,-0.5364015046|H,2.1379992709,-0.1099750244,1.2139965593|H,-2.15 83542774,0.5904958426,-0.7215933743|H,-0.1355090113,-0.3899422405,0.35 21116294|C,2.001718185,0.9617798122,1.1825707988|C,1.7314286544,3.8195 09869,0.885684569|H,-0.5615914903,4.5591717639,-0.2414887819|H,-2.3692 511523,3.0262424119,-1.0211446822|H,2.5200803577,3.5672404038,1.587063 5451|S,3.3102993215,1.7212649698,-0.7089868091|O,3.1291550259,3.132282 2339,-0.4278355552|O,2.8909090842,0.9155693395,-1.80339347|H,2.7171141 079,1.4906266156,1.7972357649|H,1.7347839798,4.8619345806,0.5894896584 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0049242|RMSD=9.385e-009|RMS F=7.997e-004|Dipole=0.1195989,0.3245769,0.9733447|PG=C01 [X(C8H8O2S1)] ||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 13 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:57:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.chk" --------------------- EX3_REACTANTSOPT_ENDO --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3434573753,1.2183373117,-0.3614347812 C,0,-0.2455058143,0.6862856913,0.2245246655 C,0,0.843634373,1.5276137502,0.7186468491 C,0,0.7046763733,2.9726998963,0.5581071567 C,0,-0.48889358,3.4792765691,-0.1099069778 C,0,-1.4709785427,2.6509042636,-0.5364015046 H,0,2.1379992709,-0.1099750244,1.2139965593 H,0,-2.1583542774,0.5904958426,-0.7215933743 H,0,-0.1355090113,-0.3899422405,0.3521116294 C,0,2.001718185,0.9617798122,1.1825707988 C,0,1.7314286544,3.819509869,0.885684569 H,0,-0.5615914903,4.5591717639,-0.2414887819 H,0,-2.3692511523,3.0262424119,-1.0211446822 H,0,2.5200803577,3.5672404038,1.5870635451 S,0,3.3102993215,1.7212649698,-0.7089868091 O,0,3.1291550259,3.1322822339,-0.4278355552 O,0,2.8909090842,0.9155693395,-1.80339347 H,0,2.7171141079,1.4906266156,1.7972357649 H,0,1.7347839798,4.8619345806,0.5894896584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4488 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4623 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4606 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3699 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3706 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3537 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4222 frozen, calculate D2E/DX2 analyt! ! R15 R(10,18) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0375 frozen, calculate D2E/DX2 analyt! ! R18 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4501 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4222 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8214 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5417 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6363 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6231 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3985 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9781 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4675 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4283 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7572 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1517 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9124 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5231 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6965 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9892 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3108 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2084 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9006 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.7372 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.353 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6445 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.7299 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 98.7099 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.093 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 80.7758 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.4551 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 98.4023 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 131.5736 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.6081 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.808 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3998 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4691 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3231 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1793 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4659 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9127 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2675 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0514 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.3034 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7495 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.8956 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4628 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1265 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.798 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.8657 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.099 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -162.7346 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.1634 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 24.201 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.1387 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.5323 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8321 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.8389 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -23.2772 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.4035 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 167.1015 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.2328 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -111.0865 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.3885 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3255 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0439 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3744 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2563 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -40.2477 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 82.7248 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) -164.7164 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 101.6514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343457 1.218337 -0.361435 2 6 0 -0.245506 0.686286 0.224525 3 6 0 0.843634 1.527614 0.718647 4 6 0 0.704676 2.972700 0.558107 5 6 0 -0.488894 3.479277 -0.109907 6 6 0 -1.470979 2.650904 -0.536402 7 1 0 2.137999 -0.109975 1.213997 8 1 0 -2.158354 0.590496 -0.721593 9 1 0 -0.135509 -0.389942 0.352112 10 6 0 2.001718 0.961780 1.182571 11 6 0 1.731429 3.819510 0.885685 12 1 0 -0.561591 4.559172 -0.241489 13 1 0 -2.369251 3.026242 -1.021145 14 1 0 2.520080 3.567240 1.587064 15 16 0 3.310299 1.721265 -0.708987 16 8 0 3.129155 3.132282 -0.427836 17 8 0 2.890909 0.915569 -1.803393 18 1 0 2.717114 1.490627 1.797236 19 1 0 1.734784 4.861935 0.589490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353486 0.000000 3 C 2.458780 1.462264 0.000000 4 C 2.849245 2.498362 1.460601 0.000000 5 C 2.430101 2.823452 2.504220 1.458586 0.000000 6 C 1.448835 2.437318 2.862579 2.456619 1.353732 7 H 4.045607 2.700774 2.145332 3.462295 4.640691 8 H 1.089934 2.136189 3.458962 3.938207 3.392096 9 H 2.134210 1.089332 2.184054 3.472133 3.912697 10 C 3.693234 2.458407 1.369873 2.473069 3.769806 11 C 4.216198 3.763309 2.463507 1.370626 2.456988 12 H 3.433202 3.913608 3.476617 2.181669 1.090308 13 H 2.180823 3.396672 3.949101 3.456289 2.138069 14 H 4.923506 4.219583 2.779334 2.169774 3.455629 15 S 4.693738 3.819211 2.856584 3.156087 4.228873 16 O 4.865373 4.218626 3.018773 2.622145 3.648528 17 O 4.483389 3.741941 3.305544 3.819435 4.567664 18 H 4.606760 3.449275 2.162094 2.789603 4.227340 19 H 4.863705 4.635816 3.453770 2.152049 2.710284 6 7 8 9 10 6 C 0.000000 7 H 4.869401 0.000000 8 H 2.179923 4.764013 0.000000 9 H 3.437976 2.447461 2.491185 0.000000 10 C 4.227012 1.080842 4.590196 2.661683 0.000000 11 C 3.693695 3.964081 5.304742 4.635692 2.885796 12 H 2.134348 5.586337 4.304711 5.002763 4.641092 13 H 1.087542 5.928492 2.463142 4.306478 5.312602 14 H 4.612735 3.715788 6.006551 4.923064 2.687143 15 S 4.873872 2.902687 5.584350 4.178124 2.422229 16 O 4.626526 3.766993 5.874072 4.865431 2.928413 17 O 4.862378 3.274638 5.174072 3.938244 3.115891 18 H 4.932771 1.799296 5.561019 3.709768 1.081334 19 H 4.053788 5.027174 5.926268 5.580014 3.954011 11 12 13 14 15 11 C 0.000000 12 H 2.659993 0.000000 13 H 4.591388 2.495069 0.000000 14 H 1.085147 3.718095 5.567853 0.000000 15 S 3.072205 4.823257 5.835898 3.050233 0.000000 16 O 2.037463 3.961357 5.531341 2.149414 1.450113 17 O 4.124125 5.256914 5.721550 4.320194 1.422238 18 H 2.688159 4.931762 6.014357 2.096502 2.585772 19 H 1.083694 2.460799 4.775669 1.813306 3.745944 16 17 18 19 16 O 0.000000 17 O 2.619683 0.000000 18 H 2.795667 3.650401 0.000000 19 H 2.443546 4.757764 3.713400 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 2.547012 -1.122471 0.268656 2 6 0 1.486581 -1.394234 -0.527305 3 6 0 0.519418 -0.361080 -0.895278 4 6 0 0.739065 0.984583 -0.371538 5 6 0 1.883463 1.203207 0.505974 6 6 0 2.752861 0.208727 0.802195 7 1 0 -0.822003 -1.704701 -1.894139 8 1 0 3.271815 -1.891618 0.535170 9 1 0 1.317434 -2.393895 -0.925692 10 6 0 -0.616465 -0.688926 -1.587260 11 6 0 -0.184292 1.977516 -0.571812 12 1 0 2.015440 2.208959 0.905744 13 1 0 3.615711 0.371837 1.443780 14 1 0 -0.906002 1.974689 -1.382164 15 16 0 -2.070805 -0.282528 0.306660 16 8 0 -1.762809 1.131446 0.399634 17 8 0 -1.831638 -1.361387 1.201993 18 1 0 -1.221282 0.035810 -2.114742 19 1 0 -0.148517 2.914973 -0.029331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440492 0.8038160 0.6914806 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.813155640028 -2.121162250987 0.507687133804 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 2.809230124985 -2.634720848995 -0.996461526819 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 0.981556994939 -0.682342222152 -1.691829472598 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 1.396629879790 1.860591711334 -0.702104673120 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 3.559229706157 2.273730847224 0.956153054669 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 5.202152750239 0.394435928222 1.515929014731 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 -1.553360655637 -3.221417189042 -3.579403061464 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 6.182834011487 -3.574640537443 1.011324157739 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 2.489589483348 -4.523805252069 -1.749305271972 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 -1.164950299496 -1.301881427493 -2.999485792917 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 -0.348262003670 3.736963500152 -1.080568498283 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 3.808629767607 4.174328317439 1.711607995265 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 6.832704409282 0.702670764079 2.728349592696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.712096405211 3.731620688941 -2.611911920723 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 -3.913253526250 -0.533900981164 0.579502930470 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 -3.331226283139 2.138123397690 0.755198008491 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.461293333580 -2.572649090941 2.271437830541 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 -2.307887656928 0.067671883368 -3.996282856292 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 -0.280656358029 5.508501145530 -0.055427671821 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 340.7964988719 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_ENDO.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) = -0.492417978785E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=2.99D-01 Max=4.83D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.76D-02 Max=8.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.44D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.88D-03 Max=8.46D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.47D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.43D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.28D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.29D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.36D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.29D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.99D-07 Max=4.25D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.23D-07 Max=8.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.31D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.91D-09 Max=4.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.28 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 -- -1.17073 -1.09796 -1.08599 -1.01375 -0.98731 Alpha occ. eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 Alpha occ. eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 Alpha occ. eigenvalues -- -0.53594 -0.52494 -0.51805 -0.50933 -0.49413 Alpha occ. eigenvalues -- -0.47852 -0.45273 -0.44355 -0.43175 -0.42729 Alpha occ. eigenvalues -- -0.39746 -0.37627 -0.34312 -0.30921 Alpha virt. eigenvalues -- -0.03035 -0.01326 0.01966 0.03384 0.04536 Alpha virt. eigenvalues -- 0.09493 0.10378 0.14358 0.14568 0.16162 Alpha virt. eigenvalues -- 0.17185 0.18507 0.19007 0.19599 0.20926 Alpha virt. eigenvalues -- 0.21025 0.21406 0.21628 0.21714 0.22559 Alpha virt. eigenvalues -- 0.22750 0.22895 0.23622 0.28292 0.29260 Alpha virt. eigenvalues -- 0.29797 0.30431 0.33427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.09796 -1.08599 -1.01375 -0.98731 1 1 C 1S 0.01325 -0.21018 -0.24969 0.37707 -0.15191 2 1PX -0.00758 0.06033 0.06324 -0.01894 0.08333 3 1PY 0.00403 -0.05328 -0.05818 0.06512 0.08339 4 1PZ -0.00308 0.02513 0.02590 0.00532 0.08059 5 2 C 1S 0.02867 -0.23291 -0.25281 0.15511 -0.36544 6 1PX -0.01233 0.00210 -0.01528 0.15135 0.04296 7 1PY 0.01231 -0.08301 -0.07891 -0.00033 -0.01836 8 1PZ -0.00075 -0.02309 -0.03323 0.09941 0.02226 9 3 C 1S 0.07986 -0.31474 -0.25198 -0.26815 -0.31694 10 1PX -0.02971 -0.01700 -0.05260 0.15157 0.03524 11 1PY 0.00630 -0.03697 -0.00496 -0.07971 0.18491 12 1PZ 0.00807 -0.03343 -0.03886 0.06358 0.06123 13 4 C 1S 0.05797 -0.32320 -0.23662 -0.28246 0.28434 14 1PX -0.02164 0.00545 -0.04890 0.16728 0.03155 15 1PY -0.01538 0.04390 0.05230 -0.04307 0.19328 16 1PZ -0.00355 -0.00252 -0.01521 0.08647 0.09004 17 5 C 1S 0.01890 -0.23980 -0.24523 0.14184 0.38403 18 1PX -0.00880 0.02810 0.00453 0.13470 -0.02804 19 1PY -0.00643 0.06907 0.07978 -0.10548 0.01104 20 1PZ -0.00561 0.03880 0.02896 0.05857 -0.01654 21 6 C 1S 0.01149 -0.20842 -0.24404 0.36519 0.18304 22 1PX -0.00675 0.07073 0.07289 -0.03613 -0.05395 23 1PY -0.00045 0.00368 0.00902 -0.05025 0.13241 24 1PZ -0.00398 0.04907 0.05286 -0.04019 0.00224 25 7 H 1S 0.02776 -0.04874 -0.03614 -0.10298 -0.14146 26 8 H 1S 0.00267 -0.05959 -0.07459 0.14426 -0.06166 27 9 H 1S 0.01026 -0.07067 -0.07782 0.03982 -0.16762 28 10 C 1S 0.07967 -0.16246 -0.09329 -0.30428 -0.31186 29 1PX -0.00227 -0.06400 -0.06049 -0.06696 -0.09777 30 1PY 0.01471 -0.03991 -0.00349 -0.05850 0.02276 31 1PZ 0.03813 -0.04449 -0.03140 -0.04368 -0.04619 32 11 C 1S 0.03856 -0.19345 -0.07624 -0.34700 0.30954 33 1PX -0.00184 -0.03636 -0.05896 -0.04767 0.08692 34 1PY -0.02780 0.07819 0.03119 0.08433 -0.02563 35 1PZ 0.00267 -0.01214 -0.00367 0.01304 0.04239 36 12 H 1S 0.00536 -0.07568 -0.07507 0.03326 0.17821 37 13 H 1S 0.00219 -0.05853 -0.07208 0.13814 0.07358 38 14 H 1S 0.02327 -0.08362 -0.01328 -0.15470 0.09469 39 15 S 1S 0.62526 0.01902 0.07169 0.03575 -0.00900 40 1PX 0.11814 -0.03103 0.00740 -0.03314 -0.01390 41 1PY 0.01003 -0.29710 0.33822 0.07583 -0.00107 42 1PZ 0.18749 0.12988 -0.07317 0.04494 0.04019 43 1D 0 -0.02347 0.02247 -0.03086 -0.01057 -0.00020 44 1D+1 0.01119 0.00942 -0.00498 0.00384 0.00366 45 1D-1 -0.05694 -0.04227 0.03711 0.00500 -0.00698 46 1D+2 -0.08202 0.00439 -0.02620 -0.01811 -0.00336 47 1D-2 0.00510 -0.02467 0.02735 0.00426 0.00166 48 16 O 1S 0.39213 -0.37585 0.50102 0.13454 0.02751 49 1PX -0.02663 -0.00045 -0.04713 -0.06292 0.02747 50 1PY -0.23297 0.09741 -0.15648 -0.06142 0.01957 51 1PZ 0.00474 0.04083 -0.01829 0.03625 -0.00585 52 17 O 1S 0.48804 0.41072 -0.35856 -0.02701 0.05213 53 1PX -0.02940 -0.03410 0.02156 -0.00786 -0.00733 54 1PY 0.22386 0.09238 -0.05937 0.00838 0.01133 55 1PZ -0.15619 -0.08804 0.07652 0.01242 0.00145 56 18 H 1S 0.03843 -0.07047 -0.02082 -0.13886 -0.09712 57 19 H 1S 0.00912 -0.06492 -0.02595 -0.12149 0.14554 6 7 8 9 10 O O O O O Eigenvalues -- -0.90084 -0.84358 -0.77080 -0.74831 -0.71358 1 1 C 1S 0.30890 0.26675 0.11268 0.12537 0.20512 2 1PX -0.07513 0.16519 0.13193 -0.00263 0.05375 3 1PY -0.14512 0.06194 0.14325 -0.11006 -0.13222 4 1PZ -0.09472 0.13195 0.13012 -0.03250 -0.00428 5 2 C 1S 0.27797 -0.20337 -0.29821 -0.01705 -0.13421 6 1PX 0.16569 0.11513 0.02208 0.13762 0.19765 7 1PY -0.04941 -0.06732 0.18438 -0.07465 -0.05688 8 1PZ 0.09409 0.06377 0.06580 0.07848 0.11386 9 3 C 1S -0.14465 -0.17382 0.19091 -0.16447 -0.14404 10 1PX 0.14252 -0.22199 0.00138 -0.04961 -0.10188 11 1PY 0.02336 -0.01142 0.31115 0.05985 0.13875 12 1PZ 0.08655 -0.13576 0.08194 0.01361 -0.04867 13 4 C 1S 0.09956 -0.20769 0.22798 0.11052 0.17609 14 1PX -0.14216 -0.17509 -0.08703 0.06625 0.12180 15 1PY 0.13899 0.13105 -0.25304 0.09279 0.04175 16 1PZ -0.04569 -0.07179 -0.14198 0.06498 0.09923 17 5 C 1S -0.30236 -0.16855 -0.28166 0.08153 0.10991 18 1PX -0.13521 0.15012 -0.05499 -0.12472 -0.20112 19 1PY 0.06256 -0.04096 -0.16996 0.08041 0.08556 20 1PZ -0.07121 0.09537 -0.09136 -0.06451 -0.11512 21 6 C 1S -0.25544 0.31061 0.09779 -0.15078 -0.20266 22 1PX 0.04300 0.12411 0.07052 -0.04306 -0.07069 23 1PY -0.20668 -0.14465 -0.22831 -0.04068 -0.10293 24 1PZ -0.03132 0.04337 -0.02111 -0.04168 -0.08055 25 7 H 1S -0.14555 0.15916 -0.17784 0.06740 0.15296 26 8 H 1S 0.15451 0.17708 0.06230 0.09720 0.17263 27 9 H 1S 0.11566 -0.07703 -0.25244 0.00333 -0.07283 28 10 C 1S -0.32750 0.32490 -0.16392 0.09266 0.24412 29 1PX -0.03249 -0.09157 0.06131 -0.15282 -0.12615 30 1PY 0.00123 0.01992 0.14696 0.00110 0.00221 31 1PZ -0.01393 -0.05956 0.07888 -0.03116 -0.13308 32 11 C 1S 0.37104 0.26540 -0.15152 -0.07588 -0.22102 33 1PX 0.01319 -0.09636 0.04392 0.13824 0.11696 34 1PY 0.00127 0.05556 -0.17851 -0.04395 -0.12181 35 1PZ 0.00271 -0.05407 -0.04643 0.01516 0.08296 36 12 H 1S -0.12625 -0.06484 -0.24702 0.05828 0.05791 37 13 H 1S -0.12295 0.19872 0.05052 -0.10697 -0.16530 38 14 H 1S 0.15846 0.19108 -0.07472 -0.09386 -0.17868 39 15 S 1S -0.04078 0.02173 0.03283 0.44180 -0.27324 40 1PX -0.01159 0.02928 0.00468 -0.02045 0.01944 41 1PY -0.00081 -0.03633 0.01598 0.00450 0.00252 42 1PZ 0.04378 -0.06924 0.01371 -0.08122 0.00185 43 1D 0 -0.00020 0.00679 -0.00208 0.00045 0.00026 44 1D+1 0.00398 -0.00460 0.00029 -0.00418 -0.00083 45 1D-1 -0.00829 -0.00440 0.00158 0.01328 0.00262 46 1D+2 -0.00183 0.00998 0.00071 0.00700 -0.00651 47 1D-2 0.00223 -0.00071 0.00212 -0.00003 -0.00102 48 16 O 1S 0.05395 -0.03621 -0.07159 -0.44150 0.25489 49 1PX 0.04420 0.05312 -0.01340 -0.08171 0.00934 50 1PY 0.04486 0.03911 -0.05903 -0.27145 0.12782 51 1PZ -0.01667 -0.06084 0.01134 -0.00971 0.04000 52 17 O 1S 0.06275 -0.00620 -0.04032 -0.42539 0.27518 53 1PX -0.00499 0.00832 -0.00118 -0.03455 0.03239 54 1PY 0.00358 -0.00834 0.01840 0.15269 -0.13526 55 1PZ 0.00997 -0.01927 -0.00281 -0.14858 0.10468 56 18 H 1S -0.13202 0.21255 -0.06981 0.10321 0.18724 57 19 H 1S 0.17081 0.13172 -0.17670 -0.05473 -0.14166 11 12 13 14 15 O O O O O Eigenvalues -- -0.63107 -0.60894 -0.58938 -0.56655 -0.54514 1 1 C 1S 0.03537 -0.02630 0.18412 -0.01700 -0.02606 2 1PX 0.26388 -0.10400 0.11004 -0.03258 0.10798 3 1PY -0.21258 -0.25420 -0.12914 0.01530 -0.09597 4 1PZ 0.11978 -0.14553 0.04612 0.07068 0.01397 5 2 C 1S 0.00646 0.07919 -0.18050 0.00972 0.00108 6 1PX -0.10393 0.19847 0.04272 -0.07860 -0.02095 7 1PY -0.22601 -0.19697 0.18426 -0.05003 -0.07266 8 1PZ -0.13104 0.07437 0.09982 0.06244 -0.07878 9 3 C 1S 0.10193 -0.02747 0.20273 -0.05507 0.01384 10 1PX -0.14262 -0.09114 -0.15671 -0.09121 0.09506 11 1PY -0.06156 0.26583 -0.03260 -0.07562 0.09696 12 1PZ -0.10245 0.00928 -0.06400 0.18892 0.00795 13 4 C 1S 0.09270 -0.02396 -0.20896 0.01334 0.07515 14 1PX -0.12130 -0.16437 0.11172 -0.11184 0.07335 15 1PY 0.15478 -0.16870 -0.13844 -0.02148 -0.10639 16 1PZ -0.02727 -0.16820 0.06221 0.21233 -0.03091 17 5 C 1S 0.00146 0.08348 0.17295 -0.01493 0.00653 18 1PX -0.01929 0.22885 -0.00075 -0.08859 -0.02749 19 1PY 0.27188 0.04109 0.20424 -0.05268 -0.00350 20 1PZ 0.07258 0.16847 0.07527 0.05095 -0.05016 21 6 C 1S 0.04135 -0.02945 -0.19105 0.01934 -0.00512 22 1PX 0.30025 -0.02180 -0.13186 -0.02589 0.08998 23 1PY 0.00027 0.30269 -0.03436 -0.04342 0.04107 24 1PZ 0.20811 0.07510 -0.09111 0.05570 0.04754 25 7 H 1S -0.07588 -0.21006 -0.17521 0.03245 0.05035 26 8 H 1S 0.25198 0.03531 0.21462 -0.01964 0.08966 27 9 H 1S 0.17548 0.11123 -0.23964 0.03100 0.07148 28 10 C 1S -0.06842 -0.06174 -0.02965 -0.03582 -0.00569 29 1PX 0.25214 -0.07634 0.25351 -0.09214 -0.05674 30 1PY -0.02158 0.31700 0.13085 -0.11378 -0.03372 31 1PZ 0.14759 0.01771 0.21600 0.18396 -0.09601 32 11 C 1S -0.05952 -0.05778 0.01121 -0.05647 -0.03698 33 1PX 0.22800 -0.15866 -0.21544 -0.07266 -0.09593 34 1PY -0.13869 -0.22457 0.27723 -0.13442 -0.02177 35 1PZ 0.10440 -0.21374 0.00485 0.22276 -0.03758 36 12 H 1S 0.17977 0.11828 0.24247 -0.03730 -0.01576 37 13 H 1S 0.25508 0.03145 -0.20828 0.01441 0.07309 38 14 H 1S -0.19402 0.15913 0.09985 -0.10969 0.05283 39 15 S 1S -0.03791 -0.00851 0.02828 0.01379 0.06993 40 1PX 0.00015 0.07138 0.03362 0.39633 -0.25384 41 1PY 0.04282 -0.00295 -0.04490 -0.20310 -0.30836 42 1PZ 0.08773 -0.10281 0.00111 -0.18753 0.03950 43 1D 0 -0.00283 -0.00394 0.00348 -0.00818 0.02193 44 1D+1 0.00329 -0.00317 0.00068 0.01702 -0.01296 45 1D-1 0.01386 -0.01562 -0.01059 -0.01806 -0.05770 46 1D+2 -0.00160 0.00326 0.00935 0.03440 -0.00874 47 1D-2 0.00262 0.00652 -0.00546 0.00178 -0.02779 48 16 O 1S -0.01237 -0.02536 0.01579 0.09313 0.27519 49 1PX -0.02492 0.07983 0.04299 0.48095 -0.07754 50 1PY -0.06146 -0.01669 0.06955 0.12082 0.49718 51 1PZ 0.10792 -0.15107 -0.02681 -0.15305 0.01466 52 17 O 1S 0.00376 0.05887 -0.06318 -0.11234 -0.26600 53 1PX 0.00340 0.05181 0.00938 0.28825 -0.33534 54 1PY 0.01804 -0.06207 0.05637 0.01946 0.21721 55 1PZ 0.04947 -0.00703 -0.05970 -0.28515 -0.35399 56 18 H 1S -0.19206 0.13911 -0.11999 -0.09695 0.03629 57 19 H 1S -0.06649 -0.22766 0.17455 -0.03407 -0.04297 16 17 18 19 20 O O O O O Eigenvalues -- -0.53594 -0.52494 -0.51805 -0.50933 -0.49413 1 1 C 1S 0.01662 0.02673 0.05140 -0.05612 0.00796 2 1PX -0.18815 -0.22258 -0.16771 -0.11194 0.08870 3 1PY 0.02629 0.09698 0.14218 0.00499 0.34514 4 1PZ -0.11771 -0.12472 -0.03222 -0.03205 -0.00398 5 2 C 1S -0.01126 0.06502 -0.02072 0.05705 0.06859 6 1PX 0.18654 0.08119 0.08076 0.05869 -0.06034 7 1PY -0.02523 0.41121 0.01482 -0.13255 -0.03232 8 1PZ 0.11318 0.16471 0.11313 0.04041 -0.22866 9 3 C 1S -0.02902 0.05158 -0.03752 0.01984 -0.04783 10 1PX -0.16995 0.18023 -0.23553 -0.13524 0.03205 11 1PY 0.04729 -0.02120 -0.13676 0.08581 -0.14198 12 1PZ -0.12616 0.09924 -0.10463 -0.01443 -0.22521 13 4 C 1S -0.03104 -0.04107 -0.03170 -0.00850 -0.05379 14 1PX -0.17496 -0.14836 -0.20879 0.03873 0.13843 15 1PY 0.08490 0.03942 0.25654 -0.04536 0.23958 16 1PZ -0.06070 -0.06821 -0.02482 0.13046 -0.03073 17 5 C 1S -0.02726 -0.06613 -0.00169 -0.06978 0.03943 18 1PX 0.14894 0.02619 0.09287 -0.08028 -0.07057 19 1PY -0.12441 0.42145 -0.03604 -0.11100 0.18109 20 1PZ 0.08499 0.16083 0.08432 -0.01459 -0.16126 21 6 C 1S 0.03073 -0.03312 0.02827 0.05793 0.02750 22 1PX -0.16166 0.26280 -0.19434 0.05237 0.05189 23 1PY 0.10734 -0.06560 -0.03399 0.01215 -0.27878 24 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77713 42 1PZ 0.00000 0.85545 43 1D 0 0.00000 0.00000 0.06949 44 1D+1 0.00000 0.00000 0.00000 0.01658 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.13689 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18261 47 1D-2 0.00000 0.07758 48 16 O 1S 0.00000 0.00000 1.88326 49 1PX 0.00000 0.00000 0.00000 1.61454 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42837 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70274 52 17 O 1S 0.00000 1.87382 53 1PX 0.00000 0.00000 1.63388 54 1PY 0.00000 0.00000 0.00000 1.47716 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83013 57 19 H 1S 0.00000 0.85336 Gross orbital populations: 1 1 1 C 1S 1.10797 2 1PX 0.99787 3 1PY 1.00675 4 1PZ 0.94893 5 2 C 1S 1.11265 6 1PX 1.01238 7 1PY 1.06755 8 1PZ 1.04957 9 3 C 1S 1.08879 10 1PX 0.90260 11 1PY 0.93122 12 1PZ 0.88814 13 4 C 1S 1.08692 14 1PX 1.01068 15 1PY 0.99035 16 1PZ 1.06591 17 5 C 1S 1.10869 18 1PX 0.96138 19 1PY 1.04573 20 1PZ 0.96109 21 6 C 1S 1.10557 22 1PX 1.06137 23 1PY 0.98719 24 1PZ 1.05762 25 7 H 1S 0.82865 26 8 H 1S 0.85837 27 9 H 1S 0.83975 28 10 C 1S 1.12649 29 1PX 1.09537 30 1PY 1.16599 31 1PZ 1.13835 32 11 C 1S 1.13650 33 1PX 0.93294 34 1PY 1.02766 35 1PZ 0.99654 36 12 H 1S 0.85788 37 13 H 1S 0.84727 38 14 H 1S 0.85155 39 15 S 1S 1.88185 40 1PX 0.82489 41 1PY 0.77713 42 1PZ 0.85545 43 1D 0 0.06949 44 1D+1 0.01658 45 1D-1 0.13689 46 1D+2 0.18261 47 1D-2 0.07758 48 16 O 1S 1.88326 49 1PX 1.61454 50 1PY 1.42837 51 1PZ 1.70274 52 17 O 1S 1.87382 53 1PX 1.63388 54 1PY 1.47716 55 1PZ 1.62000 56 18 H 1S 0.83013 57 19 H 1S 0.85336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.810750 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.076898 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211751 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 0.828650 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839746 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.526198 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.093640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857875 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 0.847275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851550 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822488 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628917 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604864 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830129 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 0.853361 Mulliken charges: 1 1 C -0.061532 2 C -0.242146 3 C 0.189250 4 C -0.153858 5 C -0.076898 6 C -0.211751 7 H 0.171350 8 H 0.141629 9 H 0.160254 10 C -0.526198 11 C -0.093640 12 H 0.142125 13 H 0.152725 14 H 0.148450 15 S 1.177512 16 O -0.628917 17 O -0.604864 18 H 0.169871 19 H 0.146639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080097 2 C -0.081892 3 C 0.189250 4 C -0.153858 5 C 0.065227 6 C -0.059026 10 C -0.184976 11 C 0.201448 15 S 1.177512 16 O -0.628917 17 O -0.604864 APT charges: 1 1 C 0.084256 2 C -0.367393 3 C 0.409011 4 C -0.415570 5 C 0.016258 6 C -0.396033 7 H 0.222372 8 H 0.170799 9 H 0.180498 10 C -0.798956 11 C 0.073482 12 H 0.158646 13 H 0.193700 14 H 0.129555 15 S 1.105505 16 O -0.549665 17 O -0.584050 18 H 0.182251 19 H 0.185323 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.255055 2 C -0.186895 3 C 0.409011 4 C -0.415570 5 C 0.174903 6 C -0.202333 10 C -0.394333 11 C 0.388361 15 S 1.105505 16 O -0.549665 17 O -0.584050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0292 Y= 1.4153 Z= -2.2113 Tot= 2.6256 N-N= 3.407964988719D+02 E-N=-6.101736359155D+02 KE=-3.439676034928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170729 -0.906426 2 O -1.097958 -1.007883 3 O -1.085990 -0.970839 4 O -1.013749 -1.016526 5 O -0.987311 -1.004698 6 O -0.900838 -0.910430 7 O -0.843578 -0.861071 8 O -0.770802 -0.777008 9 O -0.748312 -0.650691 10 O -0.713577 -0.690947 11 O -0.631075 -0.622734 12 O -0.608941 -0.580756 13 O -0.589382 -0.607240 14 O -0.566545 -0.452537 15 O -0.545140 -0.402338 16 O -0.535941 -0.426444 17 O -0.524944 -0.526123 18 O -0.518045 -0.448906 19 O -0.509335 -0.522676 20 O -0.494130 -0.484788 21 O -0.478517 -0.441292 22 O -0.452727 -0.433664 23 O -0.443554 -0.343214 24 O -0.431754 -0.388812 25 O -0.427286 -0.333809 26 O -0.397465 -0.386711 27 O -0.376265 -0.370814 28 O -0.343123 -0.284750 29 O -0.309213 -0.344253 30 V -0.030351 -0.298940 31 V -0.013259 -0.156533 32 V 0.019657 -0.124181 33 V 0.033840 -0.274382 34 V 0.045362 -0.216551 35 V 0.094932 -0.207131 36 V 0.103784 -0.062189 37 V 0.143582 -0.216765 38 V 0.145685 -0.211445 39 V 0.161616 -0.228372 40 V 0.171854 -0.198632 41 V 0.185066 -0.219160 42 V 0.190074 -0.204346 43 V 0.195994 -0.213736 44 V 0.209264 -0.222024 45 V 0.210246 -0.236110 46 V 0.214059 -0.258269 47 V 0.216281 -0.242103 48 V 0.217136 -0.242562 49 V 0.225593 -0.221089 50 V 0.227496 -0.215952 51 V 0.228953 -0.233309 52 V 0.236218 -0.244107 53 V 0.282918 -0.061644 54 V 0.292602 -0.120924 55 V 0.297966 -0.096435 56 V 0.304313 -0.102333 57 V 0.334271 -0.039406 Total kinetic energy from orbitals=-3.439676034928D+01 Exact polarizability: 128.057 -2.529 124.782 19.306 3.589 63.016 Approx polarizability: 97.301 -5.172 122.539 19.890 -2.223 52.995 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 --- -341.8492 -8.7534 -0.0391 -0.0120 0.1119 8.1303 Low frequencies --- 13.7602 62.7550 79.5456 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.4880866 15.7888800 43.0862098 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 -- -341.8490 62.6823 79.5275 Red. masses -- 7.5546 7.6957 5.2520 Frc consts -- 0.5202 0.0178 0.0196 IR Inten -- 27.5553 1.6259 0.0785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.12 0.06 -0.01 -0.21 -0.04 0.20 2 6 0.02 -0.02 0.01 0.03 0.00 0.14 -0.20 -0.02 0.18 3 6 0.01 -0.01 -0.07 0.03 -0.02 0.10 -0.07 0.04 0.00 4 6 0.03 0.07 -0.05 0.06 0.01 0.01 0.01 0.06 -0.08 5 6 0.05 0.00 0.02 0.16 0.09 -0.15 0.06 0.07 -0.15 6 6 0.00 0.00 0.02 0.21 0.12 -0.17 -0.05 0.02 -0.01 7 1 0.20 0.01 -0.29 0.02 -0.06 0.16 -0.09 0.08 -0.02 8 1 0.00 -0.01 0.03 0.13 0.08 0.00 -0.33 -0.10 0.36 9 1 0.01 -0.02 0.02 -0.04 -0.05 0.28 -0.31 -0.06 0.32 10 6 0.23 0.00 -0.27 0.03 -0.04 0.11 -0.05 0.08 -0.04 11 6 0.33 0.17 -0.24 0.02 -0.02 0.06 0.00 0.06 -0.03 12 1 0.04 0.00 0.03 0.21 0.12 -0.25 0.19 0.12 -0.32 13 1 0.00 -0.03 0.04 0.30 0.18 -0.31 -0.02 0.01 -0.05 14 1 -0.06 -0.02 0.13 -0.04 -0.05 0.12 -0.09 0.04 0.05 15 16 -0.10 -0.01 0.14 -0.09 0.02 -0.03 0.08 -0.02 -0.01 16 8 -0.30 -0.10 0.16 0.09 -0.04 0.15 0.09 -0.03 0.12 17 8 -0.03 -0.05 0.02 -0.43 -0.16 -0.16 0.18 -0.14 -0.16 18 1 -0.02 0.02 0.05 0.06 -0.06 0.04 0.01 0.10 -0.09 19 1 0.40 0.24 -0.37 0.04 0.00 0.03 0.05 0.07 -0.05 4 5 6 A A A Frequencies -- 114.9341 165.0781 211.6396 Red. masses -- 6.6635 9.1953 4.6019 Frc consts -- 0.0519 0.1476 0.1214 IR Inten -- 2.6596 1.9673 21.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 -0.15 -0.04 0.07 0.01 0.02 -0.07 2 6 -0.10 -0.03 0.15 -0.08 0.07 -0.05 0.00 0.06 -0.06 3 6 -0.04 0.02 0.14 0.03 0.14 -0.10 -0.05 0.05 0.08 4 6 0.03 0.01 0.14 0.07 0.11 -0.06 0.08 0.08 -0.04 5 6 0.16 0.00 -0.03 0.11 0.05 -0.09 0.03 0.01 0.05 6 6 0.20 -0.01 -0.17 -0.03 -0.03 0.02 -0.04 -0.04 0.09 7 1 -0.04 0.10 0.03 0.03 0.20 -0.20 -0.25 -0.01 0.43 8 1 0.02 -0.07 -0.06 -0.27 -0.12 0.19 0.06 0.02 -0.19 9 1 -0.24 -0.06 0.28 -0.12 0.09 -0.08 0.03 0.09 -0.16 10 6 -0.02 0.08 0.08 0.01 0.17 -0.10 -0.21 0.02 0.32 11 6 0.06 0.04 0.17 0.03 0.11 0.08 0.19 0.14 -0.18 12 1 0.25 0.00 -0.08 0.23 0.07 -0.17 0.02 -0.01 0.11 13 1 0.34 0.00 -0.35 -0.03 -0.09 0.04 -0.11 -0.11 0.21 14 1 0.04 0.09 0.19 0.03 0.19 0.07 0.12 0.06 -0.11 15 16 -0.09 -0.07 -0.10 0.11 -0.19 -0.03 -0.01 -0.06 -0.01 16 8 -0.29 -0.02 -0.18 0.09 -0.17 -0.17 0.01 -0.06 -0.08 17 8 0.20 0.10 0.04 -0.31 0.06 0.39 0.00 -0.10 -0.05 18 1 0.07 0.12 0.03 0.01 0.22 -0.04 -0.17 -0.01 0.22 19 1 0.07 0.01 0.22 0.01 0.04 0.19 0.24 0.19 -0.28 7 8 9 A A A Frequencies -- 240.5266 289.2546 293.0784 Red. masses -- 3.9966 12.4686 10.5984 Frc consts -- 0.1362 0.6146 0.5364 IR Inten -- 3.4555 93.4636 31.9149 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.13 -0.03 -0.03 0.05 -0.03 -0.06 0.03 2 6 -0.15 -0.04 0.16 0.00 0.01 0.00 0.05 -0.01 -0.08 3 6 -0.10 -0.02 0.11 0.05 0.05 -0.03 0.00 -0.01 0.00 4 6 -0.09 -0.02 0.10 0.02 0.00 0.05 -0.06 0.01 -0.02 5 6 -0.14 -0.04 0.17 0.04 0.00 0.01 0.03 -0.01 -0.10 6 6 0.04 0.04 -0.11 0.05 -0.01 -0.03 -0.05 -0.05 0.01 7 1 0.02 0.05 -0.17 0.04 0.16 -0.18 0.00 -0.23 0.31 8 1 0.15 0.09 -0.29 -0.11 -0.07 0.14 -0.05 -0.07 0.08 9 1 -0.28 -0.10 0.34 -0.04 0.01 0.01 0.11 0.03 -0.21 10 6 0.01 0.03 -0.09 0.06 0.11 -0.07 -0.03 -0.16 0.13 11 6 0.04 0.06 -0.11 -0.08 -0.06 0.04 -0.03 0.04 0.10 12 1 -0.28 -0.10 0.37 0.09 0.01 -0.04 0.14 0.02 -0.22 13 1 0.12 0.06 -0.24 0.12 0.01 -0.13 -0.06 -0.04 0.03 14 1 0.08 0.01 -0.14 0.20 0.02 -0.23 -0.15 0.11 0.21 15 16 0.14 -0.01 -0.01 -0.02 0.07 0.36 0.36 0.05 -0.02 16 8 0.06 0.00 -0.03 0.00 0.09 -0.55 -0.46 0.19 0.03 17 8 -0.06 -0.03 0.01 -0.05 -0.31 -0.18 -0.17 -0.08 -0.07 18 1 0.06 0.07 -0.09 -0.04 0.17 0.15 -0.08 -0.28 0.01 19 1 0.07 0.12 -0.23 -0.23 -0.11 0.14 0.05 0.02 0.14 10 11 12 A A A Frequencies -- 349.2297 420.1282 434.8850 Red. masses -- 2.6975 2.6536 2.5649 Frc consts -- 0.1938 0.2760 0.2858 IR Inten -- 11.4348 3.0607 7.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.07 -0.10 0.02 -0.10 0.01 0.15 2 6 0.03 -0.03 -0.01 -0.03 0.06 -0.06 0.09 0.02 -0.12 3 6 0.06 -0.01 0.04 0.05 0.15 0.02 -0.02 -0.06 -0.05 4 6 0.05 -0.01 0.03 -0.02 0.13 0.09 -0.07 -0.11 0.10 5 6 0.04 0.01 0.01 0.03 -0.01 0.08 -0.07 -0.01 0.06 6 6 0.02 -0.02 0.01 0.04 -0.07 -0.10 0.09 0.09 -0.10 7 1 -0.19 0.33 -0.15 0.34 -0.20 0.20 -0.12 0.07 -0.12 8 1 0.02 -0.02 0.02 -0.21 -0.19 0.14 -0.28 -0.06 0.46 9 1 0.03 -0.02 -0.04 -0.12 0.10 -0.13 0.24 0.04 -0.22 10 6 -0.02 0.24 0.04 0.11 -0.10 0.05 -0.09 0.02 0.02 11 6 -0.09 -0.17 -0.16 -0.11 0.02 -0.10 0.10 0.01 -0.02 12 1 0.06 0.02 -0.02 0.11 -0.06 0.17 -0.11 0.01 0.02 13 1 0.02 -0.03 0.02 0.17 -0.09 -0.26 0.30 0.20 -0.42 14 1 -0.04 -0.45 -0.22 -0.01 -0.22 -0.19 0.12 0.08 -0.03 15 16 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 16 8 -0.08 0.02 0.06 0.02 -0.01 0.02 0.01 -0.01 0.01 17 8 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.12 0.44 0.13 -0.06 -0.33 -0.05 -0.12 0.10 0.15 19 1 -0.27 -0.06 -0.36 -0.31 0.10 -0.24 0.19 0.02 -0.04 13 14 15 A A A Frequencies -- 446.2215 490.1630 558.0523 Red. masses -- 2.8155 4.8708 6.7831 Frc consts -- 0.3303 0.6895 1.2446 IR Inten -- 9.4442 0.8135 1.6707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.11 0.17 -0.05 0.23 -0.07 0.15 2 6 0.02 0.02 -0.07 -0.14 0.15 -0.02 0.10 0.31 0.14 3 6 -0.14 -0.04 0.20 -0.14 0.05 -0.13 -0.14 0.06 -0.05 4 6 -0.11 -0.04 0.19 0.17 -0.08 0.06 -0.15 0.03 -0.08 5 6 0.10 0.06 -0.10 0.16 0.04 0.11 -0.01 -0.34 -0.11 6 6 -0.05 -0.02 0.07 0.16 0.05 0.14 0.23 -0.11 0.12 7 1 0.17 0.00 -0.27 0.02 -0.21 0.03 -0.11 0.03 -0.13 8 1 0.10 0.05 -0.19 -0.17 0.06 -0.16 0.10 -0.23 0.01 9 1 0.22 0.11 -0.38 -0.08 0.10 0.08 0.12 0.30 0.09 10 6 0.03 -0.03 -0.07 -0.13 -0.12 -0.12 -0.13 0.02 -0.10 11 6 0.00 0.02 -0.02 0.07 -0.21 0.01 -0.12 0.10 -0.08 12 1 0.35 0.16 -0.45 0.06 0.06 0.08 0.00 -0.31 -0.12 13 1 -0.05 -0.05 0.08 0.16 -0.11 0.16 0.16 0.15 0.12 14 1 -0.04 -0.11 0.01 0.15 -0.39 -0.07 -0.13 0.11 -0.07 15 16 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.05 -0.01 -0.03 -0.04 0.02 0.01 0.00 0.00 0.01 17 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 18 1 0.00 -0.01 -0.01 -0.26 -0.31 -0.23 -0.13 0.02 -0.10 19 1 0.10 0.14 -0.25 -0.12 -0.16 -0.07 -0.06 0.11 -0.10 16 17 18 A A A Frequencies -- 702.2553 714.4374 736.7869 Red. masses -- 1.4368 1.6234 1.1468 Frc consts -- 0.4175 0.4882 0.3668 IR Inten -- 1.0311 26.3476 2.6447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.02 0.01 -0.02 0.00 -0.01 0.01 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 3 6 -0.07 -0.02 0.11 0.08 0.02 -0.12 -0.03 -0.01 0.05 4 6 0.06 0.03 -0.09 -0.09 -0.05 0.12 0.04 0.02 -0.05 5 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 6 6 0.01 0.01 -0.02 -0.03 -0.01 0.04 -0.01 0.00 0.00 7 1 -0.27 -0.06 0.39 -0.26 -0.06 0.44 0.21 0.04 -0.34 8 1 0.04 0.02 -0.08 0.11 0.05 -0.14 0.05 0.02 -0.07 9 1 0.24 0.12 -0.39 -0.06 -0.03 0.10 0.06 0.03 -0.10 10 6 0.02 0.02 -0.06 0.00 0.02 0.00 0.00 -0.02 0.01 11 6 0.00 -0.01 0.00 0.04 0.03 -0.05 0.02 0.01 -0.04 12 1 -0.06 -0.02 0.09 0.24 0.11 -0.37 0.04 0.02 -0.05 13 1 0.11 0.04 -0.16 0.06 0.04 -0.10 0.05 0.02 -0.08 14 1 0.03 0.05 -0.03 0.33 0.13 -0.30 0.37 0.21 -0.34 15 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 0.03 17 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.41 0.02 -0.49 0.18 -0.03 -0.27 -0.19 0.01 0.25 19 1 -0.07 -0.08 0.13 -0.22 -0.10 0.19 -0.37 -0.25 0.44 19 20 21 A A A Frequencies -- 811.8032 822.0491 852.7522 Red. masses -- 1.2694 5.8081 2.9457 Frc consts -- 0.4929 2.3125 1.2621 IR Inten -- 40.5280 3.1856 30.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.23 0.25 -0.09 -0.03 0.03 -0.01 2 6 -0.04 -0.02 0.05 -0.09 -0.18 -0.12 -0.06 0.15 0.00 3 6 0.03 0.02 -0.05 0.10 -0.05 0.06 0.06 0.10 0.07 4 6 0.02 0.01 -0.04 -0.10 0.03 -0.06 0.02 -0.14 -0.01 5 6 -0.04 -0.02 0.05 0.03 -0.23 -0.05 -0.10 -0.08 -0.08 6 6 -0.03 -0.01 0.05 0.27 0.05 0.20 -0.06 -0.01 -0.03 7 1 0.07 0.01 -0.05 0.05 0.06 -0.01 0.53 -0.01 -0.02 8 1 0.28 0.13 -0.43 -0.28 0.14 -0.11 -0.09 -0.05 -0.09 9 1 0.14 0.06 -0.21 0.02 -0.23 0.01 -0.17 0.16 -0.01 10 6 0.00 0.00 0.02 0.14 0.00 0.09 0.09 0.07 0.07 11 6 -0.01 -0.02 0.01 -0.11 0.11 -0.06 0.07 -0.12 -0.01 12 1 0.17 0.07 -0.25 -0.10 -0.16 -0.13 -0.14 -0.03 -0.18 13 1 0.34 0.14 -0.48 0.26 -0.06 0.20 -0.06 0.12 -0.06 14 1 -0.20 -0.07 0.18 -0.12 0.29 -0.04 0.13 0.16 -0.04 15 16 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 0.14 0.02 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.08 0.06 18 1 -0.16 -0.02 0.18 0.28 0.16 0.13 0.12 -0.12 -0.18 19 1 0.13 0.05 -0.11 -0.02 0.05 0.05 0.54 -0.10 -0.04 22 23 24 A A A Frequencies -- 891.2054 896.6999 948.2263 Red. masses -- 4.0606 1.6339 1.5200 Frc consts -- 1.9002 0.7740 0.8052 IR Inten -- 59.1250 14.2917 4.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.03 0.02 -0.06 0.04 -0.02 -0.02 2 6 0.07 -0.10 -0.05 0.05 0.06 -0.09 0.01 -0.08 0.02 3 6 -0.02 -0.05 -0.03 -0.04 -0.01 0.08 -0.02 0.02 0.00 4 6 0.04 0.08 -0.04 0.03 0.01 -0.06 -0.02 -0.01 0.00 5 6 0.05 0.08 0.11 -0.05 -0.02 0.07 0.02 0.04 0.08 6 6 -0.01 -0.02 0.06 -0.05 -0.02 0.05 0.05 0.02 0.00 7 1 -0.04 0.02 -0.38 -0.07 0.01 0.00 0.28 -0.07 0.19 8 1 0.08 0.03 0.09 -0.24 -0.12 0.29 -0.03 -0.02 0.18 9 1 -0.07 -0.21 0.30 -0.36 -0.10 0.48 0.10 -0.04 -0.10 10 6 -0.10 -0.07 -0.06 0.02 -0.01 0.00 -0.04 0.09 -0.03 11 6 -0.07 0.10 0.01 0.00 -0.03 -0.01 -0.06 -0.04 -0.09 12 1 0.27 0.10 -0.05 0.26 0.12 -0.39 0.16 0.09 -0.11 13 1 0.25 -0.02 -0.28 0.19 0.08 -0.29 -0.04 -0.11 0.15 14 1 0.05 0.11 -0.11 -0.10 0.02 0.09 -0.24 0.46 0.11 15 16 -0.05 -0.06 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 16 8 0.02 0.28 0.02 -0.01 -0.06 -0.01 0.00 -0.01 0.00 17 8 0.02 -0.17 0.12 -0.01 0.04 -0.03 0.00 0.00 0.00 18 1 0.15 0.01 -0.26 0.13 0.07 -0.02 -0.33 -0.30 -0.16 19 1 0.09 0.25 -0.26 0.02 -0.09 0.10 0.32 -0.19 0.22 25 26 27 A A A Frequencies -- 958.5920 961.5207 984.6074 Red. masses -- 1.5562 1.5183 1.6805 Frc consts -- 0.8425 0.8271 0.9599 IR Inten -- 3.5941 2.2736 2.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.04 -0.04 0.06 0.08 0.04 -0.13 2 6 0.05 -0.09 -0.05 0.04 0.04 -0.06 -0.06 -0.01 0.09 3 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.01 0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.02 5 6 -0.01 -0.04 -0.08 0.10 0.07 -0.06 0.05 0.03 -0.06 6 6 -0.03 0.01 0.06 -0.03 -0.02 0.06 -0.07 -0.03 0.10 7 1 0.38 -0.09 0.23 -0.06 0.01 -0.03 -0.08 0.00 0.03 8 1 0.11 0.12 0.05 0.18 0.04 -0.33 -0.36 -0.17 0.50 9 1 -0.05 -0.16 0.19 -0.23 -0.05 0.28 0.21 0.11 -0.33 10 6 -0.04 0.11 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.00 11 6 0.03 0.03 0.06 -0.04 -0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.21 -0.09 0.13 -0.27 -0.11 0.50 -0.17 -0.07 0.25 13 1 0.13 0.20 -0.20 0.21 -0.01 -0.26 0.28 0.10 -0.40 14 1 0.17 -0.28 -0.09 -0.10 0.33 0.03 0.00 0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 -0.33 -0.35 -0.24 0.10 0.05 -0.02 -0.02 0.04 0.10 19 1 -0.23 0.12 -0.13 0.20 -0.15 0.17 0.04 -0.01 0.01 28 29 30 A A A Frequencies -- 1027.4341 1062.8927 1106.2398 Red. masses -- 1.3550 1.3046 1.7984 Frc consts -- 0.8427 0.8684 1.2967 IR Inten -- 118.5397 4.7085 5.0290 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 -0.05 0.16 0.02 2 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.03 0.05 0.03 3 6 -0.03 -0.01 0.05 0.00 0.00 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.04 0.02 0.02 0.02 5 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.06 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 -0.12 -0.09 7 1 -0.40 -0.06 0.52 -0.05 0.00 0.02 0.05 -0.01 0.04 8 1 0.00 -0.01 -0.05 0.00 0.00 0.00 0.06 0.27 0.12 9 1 -0.08 0.00 0.08 0.00 0.00 -0.01 0.50 -0.13 0.31 10 6 0.09 0.01 -0.09 0.00 -0.01 -0.01 0.00 0.02 0.00 11 6 0.00 -0.02 0.01 -0.09 -0.03 0.07 -0.01 -0.01 -0.01 12 1 -0.02 -0.01 0.00 0.03 0.02 -0.01 0.46 -0.23 0.27 13 1 -0.01 0.01 0.01 0.01 -0.04 0.01 -0.02 -0.32 -0.11 14 1 0.01 0.01 -0.01 0.52 0.30 -0.46 -0.02 0.05 0.01 15 16 0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 16 8 0.02 0.06 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 17 8 0.01 -0.04 0.03 -0.01 0.05 -0.04 0.00 0.00 0.00 18 1 -0.46 0.03 0.56 -0.02 0.01 0.04 -0.05 -0.03 -0.01 19 1 0.02 -0.02 0.01 0.42 0.23 -0.40 0.05 -0.02 0.02 31 32 33 A A A Frequencies -- 1167.5329 1193.0291 1194.7192 Red. masses -- 1.3504 9.6071 1.0964 Frc consts -- 1.0846 8.0564 0.9221 IR Inten -- 7.4757 190.0578 7.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 3 6 -0.02 0.08 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.00 4 6 0.04 0.05 0.06 0.00 0.05 0.00 0.02 0.03 0.02 5 6 -0.01 -0.07 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 -0.09 0.02 0.02 -0.09 0.02 -0.01 0.01 8 1 0.29 0.40 0.32 -0.11 -0.14 -0.12 -0.32 -0.43 -0.34 9 1 -0.28 0.06 -0.17 0.08 -0.03 0.01 0.24 -0.11 0.13 10 6 -0.01 -0.05 -0.01 0.00 0.00 0.02 -0.01 0.01 0.00 11 6 0.00 -0.04 -0.02 -0.04 -0.06 0.04 -0.01 0.00 -0.01 12 1 0.27 -0.16 0.14 0.27 -0.11 0.16 0.24 -0.07 0.15 13 1 -0.15 0.54 0.06 -0.12 0.46 0.05 -0.16 0.61 0.07 14 1 -0.02 0.05 0.01 0.22 0.16 -0.18 -0.02 0.03 0.01 15 16 0.00 -0.01 0.00 0.00 0.32 -0.14 0.00 -0.02 0.01 16 8 0.00 0.01 0.00 -0.06 -0.28 -0.02 0.00 0.02 0.00 17 8 0.00 0.01 -0.01 0.08 -0.36 0.30 -0.01 0.02 -0.02 18 1 0.04 0.05 0.02 0.00 -0.01 0.00 -0.02 -0.03 -0.02 19 1 0.16 -0.09 0.08 0.16 0.03 -0.13 0.02 -0.01 0.02 34 35 36 A A A Frequencies -- 1272.9544 1310.5649 1322.3870 Red. masses -- 1.3248 1.1686 1.1830 Frc consts -- 1.2649 1.1826 1.2188 IR Inten -- 1.5281 19.4088 28.2774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.02 -0.01 0.03 0.00 2 6 -0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.03 -0.03 0.04 -0.05 0.01 4 6 0.05 0.06 0.06 -0.02 -0.05 -0.03 0.05 -0.02 0.02 5 6 0.00 -0.03 -0.01 0.04 0.02 0.03 0.03 -0.01 0.01 6 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.03 7 1 -0.07 0.00 -0.03 0.50 -0.21 0.33 -0.20 0.10 -0.14 8 1 0.05 0.04 0.04 0.14 0.17 0.14 0.03 0.08 0.04 9 1 0.57 -0.25 0.31 0.07 -0.02 0.05 -0.10 0.07 -0.05 10 6 0.00 -0.03 -0.01 -0.02 0.00 -0.01 0.02 0.01 0.01 11 6 0.00 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.02 0.00 12 1 -0.54 0.17 -0.32 0.05 0.01 0.03 -0.20 0.07 -0.12 13 1 -0.03 0.08 0.00 -0.05 0.21 0.03 -0.07 0.17 0.00 14 1 -0.02 0.08 0.01 -0.05 0.20 0.04 -0.14 0.56 0.14 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 0.08 0.11 0.06 0.26 0.43 0.25 -0.15 -0.25 -0.13 19 1 0.10 -0.05 0.03 -0.23 0.10 -0.16 -0.45 0.19 -0.32 37 38 39 A A A Frequencies -- 1359.8562 1383.2096 1446.8825 Red. masses -- 1.8851 1.9296 6.5526 Frc consts -- 2.0539 2.1752 8.0822 IR Inten -- 5.2607 9.8801 16.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 0.00 0.14 0.04 -0.01 0.18 0.05 2 6 0.08 -0.10 0.03 0.06 -0.02 0.03 0.16 -0.17 0.06 3 6 -0.05 0.10 -0.01 0.04 -0.09 -0.01 -0.12 0.36 0.02 4 6 0.07 0.04 0.07 0.06 0.06 0.06 -0.22 -0.25 -0.22 5 6 -0.09 -0.04 -0.08 0.05 -0.03 0.03 0.20 0.04 0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 -0.06 -0.05 -0.16 -0.08 7 1 0.14 -0.11 0.10 0.25 -0.14 0.15 -0.23 0.12 -0.10 8 1 -0.23 -0.31 -0.25 -0.13 -0.08 -0.11 -0.25 -0.20 -0.23 9 1 -0.18 0.02 -0.11 -0.43 0.18 -0.24 -0.05 -0.02 -0.04 10 6 -0.05 -0.04 -0.03 -0.07 -0.01 -0.05 0.05 -0.02 0.03 11 6 0.04 -0.08 0.00 -0.06 0.05 -0.03 0.05 0.00 0.03 12 1 0.14 -0.11 0.07 -0.45 0.15 -0.26 -0.01 0.05 0.00 13 1 0.10 -0.41 -0.06 -0.09 0.16 -0.02 -0.16 0.39 0.01 14 1 -0.08 0.41 0.12 0.00 -0.17 -0.06 0.03 -0.11 -0.01 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 -0.01 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 0.14 0.26 0.12 0.05 0.17 0.09 0.05 0.04 0.03 19 1 -0.24 0.07 -0.21 0.25 -0.07 0.18 -0.22 0.04 -0.11 40 41 42 A A A Frequencies -- 1579.9850 1655.2374 1664.4232 Red. masses -- 8.5965 9.6609 9.8536 Frc consts -- 12.6438 15.5951 16.0832 IR Inten -- 111.0353 77.3987 14.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.07 0.00 0.03 0.01 0.31 0.19 0.27 2 6 0.16 0.01 0.10 -0.07 0.02 -0.04 -0.29 -0.09 -0.22 3 6 -0.27 -0.20 -0.21 0.41 0.07 0.25 -0.24 -0.05 -0.15 4 6 -0.27 0.41 -0.03 -0.34 0.27 -0.12 -0.03 0.07 0.01 5 6 0.15 -0.10 0.06 -0.08 0.12 -0.02 -0.24 0.27 -0.09 6 6 -0.06 0.07 -0.02 0.13 -0.17 0.04 0.19 -0.36 0.03 7 1 0.12 0.11 0.00 0.01 -0.18 -0.01 0.00 0.11 0.00 8 1 -0.08 -0.01 -0.05 0.06 0.09 0.07 0.17 -0.06 0.10 9 1 -0.19 0.12 -0.08 0.10 -0.05 0.04 -0.09 -0.14 -0.09 10 6 0.17 0.10 0.18 -0.30 -0.08 -0.20 0.20 0.05 0.13 11 6 0.16 -0.28 0.07 0.24 -0.26 0.07 0.05 -0.06 0.02 12 1 -0.20 0.03 -0.11 -0.06 0.10 0.00 -0.01 0.17 0.05 13 1 -0.07 0.09 -0.01 0.07 0.06 0.07 0.16 -0.12 0.08 14 1 0.24 0.08 0.01 0.17 0.04 0.12 0.04 0.01 0.03 15 16 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.04 0.06 -0.01 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 0.13 -0.12 -0.13 -0.14 0.15 -0.02 0.11 -0.10 0.03 19 1 0.07 -0.17 -0.07 -0.07 -0.13 -0.12 0.02 -0.03 -0.01 43 44 45 A A A Frequencies -- 1736.7188 2708.0139 2721.5901 Red. masses -- 9.6185 1.0959 1.0953 Frc consts -- 17.0930 4.7350 4.7800 IR Inten -- 38.1045 39.0478 47.6296 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.02 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.30 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.15 0.55 0.19 8 1 0.00 -0.26 -0.08 0.00 0.00 0.00 -0.02 0.02 -0.01 9 1 0.05 -0.18 -0.03 0.00 0.00 0.00 -0.01 -0.07 -0.03 10 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.08 0.02 11 6 0.01 -0.02 0.00 -0.04 -0.04 -0.07 0.00 0.00 0.00 12 1 -0.09 -0.13 -0.10 0.00 -0.05 -0.02 0.00 -0.01 0.00 13 1 -0.07 -0.23 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 14 1 0.01 0.00 -0.01 0.53 -0.04 0.59 0.00 0.00 0.00 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 0.00 0.00 0.00 -0.47 0.49 -0.41 19 1 -0.01 -0.02 -0.01 -0.01 0.53 0.27 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.8664 2747.9162 2756.9507 Red. masses -- 1.0702 1.0697 1.0724 Frc consts -- 4.7506 4.7591 4.8026 IR Inten -- 61.5913 48.7428 83.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 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 -0.02 0.00 -0.05 -0.02 0.00 -0.01 0.00 6 6 0.02 0.00 0.02 0.01 -0.01 0.00 -0.03 -0.01 -0.02 7 1 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.02 8 1 0.36 -0.38 0.13 -0.41 0.43 -0.15 -0.26 0.27 -0.10 9 1 0.06 0.36 0.15 -0.06 -0.34 -0.13 0.12 0.70 0.28 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 0.08 0.59 0.23 0.08 0.63 0.25 0.01 0.12 0.05 13 1 -0.30 -0.05 -0.22 -0.09 -0.02 -0.07 0.38 0.07 0.28 14 1 0.03 0.00 0.03 0.04 0.00 0.05 0.04 0.00 0.04 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 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.06 0.07 -0.05 19 1 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.04 49 50 51 A A A Frequencies -- 2761.3307 2766.3381 2779.9767 Red. masses -- 1.0565 1.0754 1.0527 Frc consts -- 4.7465 4.8487 4.7931 IR Inten -- 204.1703 173.8564 148.9455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.01 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 0.00 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.05 -0.01 -0.03 0.01 0.00 0.00 7 1 -0.01 -0.07 -0.02 0.03 0.14 0.04 0.16 0.72 0.22 8 1 0.13 -0.14 0.05 0.23 -0.24 0.09 -0.06 0.06 -0.02 9 1 -0.03 -0.15 -0.06 -0.04 -0.25 -0.10 0.02 0.12 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.04 11 6 -0.03 0.05 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 12 1 0.00 0.04 0.02 0.04 0.29 0.12 -0.01 -0.05 -0.02 13 1 0.18 0.03 0.13 0.59 0.11 0.44 -0.06 -0.01 -0.05 14 1 0.37 0.01 0.42 -0.12 0.00 -0.14 0.06 0.00 0.07 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 -0.03 0.04 -0.02 0.07 -0.09 0.07 0.33 -0.39 0.28 19 1 -0.02 -0.64 -0.37 0.01 0.22 0.12 0.00 -0.11 -0.06 ------------------- - 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 -- 1097.741632245.216962609.96634 X 0.99945 -0.01486 0.02959 Y 0.01373 0.99918 0.03799 Z -0.03014 -0.03756 0.99884 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07890 0.03858 0.03319 Rotational constants (GHZ): 1.64405 0.80382 0.69148 1 imaginary frequencies ignored. Zero-point vibrational energy 346363.1 (Joules/Mol) 82.78276 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.19 114.42 165.36 237.51 304.50 (Kelvin) 346.06 416.17 421.67 502.46 604.47 625.70 642.01 705.23 802.91 1010.39 1027.91 1060.07 1168.00 1182.74 1226.92 1282.24 1290.15 1364.28 1379.20 1383.41 1416.63 1478.25 1529.26 1591.63 1679.82 1716.50 1718.93 1831.50 1885.61 1902.62 1956.53 1990.13 2081.74 2273.24 2381.51 2394.73 2498.75 3896.22 3915.76 3949.25 3953.63 3966.63 3972.93 3980.14 3999.76 Zero-point correction= 0.131923 (Hartree/Particle) Thermal correction to Energy= 0.142196 Thermal correction to Enthalpy= 0.143141 Thermal correction to Gibbs Free Energy= 0.095728 Sum of electronic and zero-point Energies= 0.126999 Sum of electronic and thermal Energies= 0.137272 Sum of electronic and thermal Enthalpies= 0.138216 Sum of electronic and thermal Free Energies= 0.090804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.230 38.283 99.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.243 Vibrational 87.452 32.321 28.279 Vibration 1 0.597 1.972 4.371 Vibration 2 0.600 1.963 3.903 Vibration 3 0.608 1.937 3.184 Vibration 4 0.623 1.885 2.491 Vibration 5 0.643 1.823 2.029 Vibration 6 0.658 1.778 1.799 Vibration 7 0.686 1.694 1.478 Vibration 8 0.688 1.687 1.456 Vibration 9 0.726 1.577 1.170 Vibration 10 0.783 1.426 0.892 Vibration 11 0.795 1.394 0.843 Vibration 12 0.805 1.369 0.807 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.929096D-44 -44.031939 -101.387287 Total V=0 0.444811D+17 16.648176 38.333841 Vib (Bot) 0.119537D-57 -57.922497 -133.371477 Vib (Bot) 1 0.329338D+01 0.517642 1.191916 Vib (Bot) 2 0.258978D+01 0.413263 0.951572 Vib (Bot) 3 0.178008D+01 0.250440 0.576661 Vib (Bot) 4 0.122273D+01 0.087329 0.201083 Vib (Bot) 5 0.937846D+00 -0.027869 -0.064170 Vib (Bot) 6 0.815019D+00 -0.088832 -0.204544 Vib (Bot) 7 0.661393D+00 -0.179540 -0.413407 Vib (Bot) 8 0.651399D+00 -0.186153 -0.428633 Vib (Bot) 9 0.528568D+00 -0.276899 -0.637583 Vib (Bot) 10 0.417902D+00 -0.378926 -0.872509 Vib (Bot) 11 0.399123D+00 -0.398893 -0.918485 Vib (Bot) 12 0.385486D+00 -0.413992 -0.953251 Vib (Bot) 13 0.338219D+00 -0.470802 -1.084062 Vib (Bot) 14 0.279037D+00 -0.554339 -1.276412 Vib (V=0) 0.572293D+03 2.757619 6.349651 Vib (V=0) 1 0.383112D+01 0.583326 1.343158 Vib (V=0) 2 0.313760D+01 0.496598 1.143459 Vib (V=0) 3 0.234897D+01 0.370878 0.853978 Vib (V=0) 4 0.182101D+01 0.260312 0.599390 Vib (V=0) 5 0.156281D+01 0.193905 0.446482 Vib (V=0) 6 0.145617D+01 0.163211 0.375808 Vib (V=0) 7 0.132912D+01 0.123564 0.284517 Vib (V=0) 8 0.132117D+01 0.120959 0.278518 Vib (V=0) 9 0.122759D+01 0.089053 0.205051 Vib (V=0) 10 0.115165D+01 0.061319 0.141192 Vib (V=0) 11 0.113977D+01 0.056815 0.130822 Vib (V=0) 12 0.113135D+01 0.053596 0.123409 Vib (V=0) 13 0.110365D+01 0.042831 0.098622 Vib (V=0) 14 0.107259D+01 0.030435 0.070078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.907911D+06 5.958043 13.718901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015074 -0.000000492 -0.000006664 2 6 0.000011403 -0.000000404 -0.000002696 3 6 0.000020680 -0.000066458 0.000034486 4 6 0.000020560 0.000044055 0.000001537 5 6 -0.000037435 -0.000024007 -0.000021532 6 6 0.000009687 0.000018893 0.000006430 7 1 -0.000009545 -0.000017551 0.000001817 8 1 -0.000010491 -0.000004767 -0.000006680 9 1 0.000007494 -0.000000936 0.000004800 10 6 0.001825615 0.001082002 -0.002673448 11 6 -0.001753120 0.000901099 0.001678912 12 1 0.000014473 0.000003841 0.000005234 13 1 -0.000012997 0.000002645 -0.000002772 14 1 -0.000004799 -0.000006981 0.000012137 15 16 -0.001830533 -0.001046387 0.002634282 16 8 0.001763840 -0.000911057 -0.001660276 17 8 0.000004746 0.000010349 0.000013340 18 1 0.000000984 0.000016422 -0.000005594 19 1 -0.000005486 -0.000000265 -0.000013314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673448 RMS 0.000799691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003174302 RMS 0.000442202 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00552 0.00714 0.00858 0.01088 0.01752 Eigenvalues --- 0.01936 0.02180 0.02283 0.02390 0.02660 Eigenvalues --- 0.02995 0.03053 0.03861 0.04067 0.04553 Eigenvalues --- 0.06372 0.07337 0.08651 0.08771 0.09631 Eigenvalues --- 0.10321 0.10787 0.10941 0.11154 0.11242 Eigenvalues --- 0.14157 0.14790 0.14978 0.16493 0.19075 Eigenvalues --- 0.25481 0.26233 0.26270 0.26752 0.27162 Eigenvalues --- 0.27553 0.27848 0.28053 0.28461 0.36117 Eigenvalues --- 0.40286 0.41904 0.45482 0.46719 0.52368 Eigenvalues --- 0.64246 0.67484 0.68991 0.721181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 61.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028370 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55772 0.00004 0.00000 0.00003 0.00003 2.55775 R2 2.73790 0.00004 0.00000 0.00004 0.00004 2.73794 R3 2.05968 0.00001 0.00000 0.00004 0.00004 2.05971 R4 2.76328 0.00000 0.00000 0.00001 0.00001 2.76329 R5 2.05854 0.00000 0.00000 0.00001 0.00001 2.05855 R6 2.76014 -0.00006 0.00000 0.00013 0.00013 2.76027 R7 2.58868 -0.00002 0.00000 -0.00006 -0.00006 2.58863 R8 2.75633 0.00001 0.00000 0.00006 0.00006 2.75639 R9 2.59011 -0.00007 0.00000 0.00001 0.00001 2.59012 R10 2.55818 0.00001 0.00000 -0.00004 -0.00004 2.55814 R11 2.06038 0.00000 0.00000 0.00002 0.00002 2.06040 R12 2.05516 0.00001 0.00000 0.00004 0.00004 2.05520 R13 2.04249 0.00002 0.00000 0.00005 0.00005 2.04255 R14 4.57735 -0.00317 0.00000 0.00000 0.00000 4.57735 R15 2.04343 0.00001 0.00000 0.00004 0.00004 2.04346 R16 2.05063 0.00001 0.00000 0.00001 0.00001 2.05064 R17 3.85025 0.00242 0.00000 0.00000 0.00000 3.85025 R18 2.04788 0.00000 0.00000 0.00001 0.00001 2.04789 R19 2.74032 -0.00001 0.00000 -0.00009 -0.00009 2.74022 R20 2.68764 -0.00002 0.00000 -0.00005 -0.00005 2.68759 A1 2.10873 0.00000 0.00000 -0.00003 -0.00003 2.10870 A2 2.12130 0.00000 0.00000 0.00004 0.00004 2.12134 A3 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05313 A4 2.12272 -0.00002 0.00000 0.00007 0.00007 2.12279 A5 2.11880 0.00002 0.00000 0.00004 0.00004 2.11884 A6 2.04165 0.00000 0.00000 -0.00011 -0.00011 2.04155 A7 2.05019 0.00002 0.00000 -0.00003 -0.00003 2.05017 A8 2.10187 0.00011 0.00000 0.00007 0.00007 2.10194 A9 2.12506 -0.00013 0.00000 -0.00006 -0.00006 2.12501 A10 2.06214 0.00003 0.00000 -0.00008 -0.00008 2.06205 A11 2.11032 -0.00023 0.00000 0.00007 0.00007 2.11039 A12 2.10353 0.00020 0.00000 0.00002 0.00002 2.10355 A13 2.12400 -0.00002 0.00000 0.00010 0.00010 2.12410 A14 2.04185 -0.00001 0.00000 -0.00020 -0.00020 2.04165 A15 2.11727 0.00003 0.00000 0.00010 0.00010 2.11738 A16 2.09803 0.00000 0.00000 -0.00003 -0.00003 2.09800 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12757 0.00000 0.00000 0.00004 0.00004 2.12761 A19 2.12472 -0.00001 0.00000 -0.00005 -0.00005 2.12466 A20 2.15292 -0.00001 0.00000 -0.00013 -0.00013 2.15279 A21 1.96602 0.00002 0.00000 0.00015 0.00015 1.96617 A22 2.15949 0.00000 0.00000 -0.00011 -0.00011 2.15939 A23 1.72281 -0.00045 0.00000 -0.00011 -0.00011 1.72270 A24 2.13093 0.00002 0.00000 -0.00008 -0.00008 2.13084 A25 1.40980 0.00000 0.00000 0.00018 0.00018 1.40999 A26 1.98017 0.00000 0.00000 0.00020 0.00020 1.98037 A27 1.71744 0.00037 0.00000 -0.00012 -0.00012 1.71733 A28 2.29639 0.00000 0.00000 0.00007 0.00007 2.29646 A29 2.13991 -0.00054 0.00000 0.00038 0.00038 2.14029 D1 0.01410 0.00003 0.00000 0.00004 0.00004 0.01414 D2 -3.13112 0.00005 0.00000 0.00001 0.00001 -3.13111 D3 -3.13233 0.00000 0.00000 -0.00002 -0.00002 -3.13235 D4 0.00564 0.00002 0.00000 -0.00005 -0.00005 0.00559 D5 -0.00313 -0.00002 0.00000 0.00006 0.00006 -0.00307 D6 3.13227 -0.00002 0.00000 0.00005 0.00005 3.13233 D7 -3.14007 0.00001 0.00000 0.00012 0.00012 -3.13995 D8 -0.00467 0.00001 0.00000 0.00011 0.00011 -0.00456 D9 0.00090 0.00001 0.00000 0.00003 0.00003 0.00093 D10 -3.02472 0.00010 0.00000 0.00021 0.00021 -3.02450 D11 -3.13722 -0.00001 0.00000 0.00006 0.00006 -3.13716 D12 0.12035 0.00008 0.00000 0.00024 0.00024 0.12059 D13 -0.02553 -0.00006 0.00000 -0.00019 -0.00019 -0.02572 D14 -3.03908 -0.00002 0.00000 -0.00031 -0.00031 -3.03939 D15 2.99844 -0.00013 0.00000 -0.00036 -0.00036 2.99808 D16 -0.01511 -0.00009 0.00000 -0.00048 -0.00048 -0.01559 D17 -0.01918 -0.00005 0.00000 -0.00032 -0.00032 -0.01950 D18 -2.84025 -0.00005 0.00000 -0.00024 -0.00024 -2.84050 D19 -3.03973 0.00003 0.00000 -0.00014 -0.00014 -3.03986 D20 0.42239 0.00003 0.00000 -0.00006 -0.00006 0.42233 D21 0.03733 0.00007 0.00000 0.00029 0.00029 0.03762 D22 -3.11598 0.00004 0.00000 0.00021 0.00021 -3.11577 D23 3.05140 -0.00001 0.00000 0.00042 0.00042 3.05181 D24 -0.10191 -0.00004 0.00000 0.00033 0.00033 -0.10158 D25 -0.40626 -0.00004 0.00000 -0.00016 -0.00016 -0.40643 D26 1.07169 -0.00034 0.00000 -0.00003 -0.00003 1.07167 D27 2.91647 -0.00019 0.00000 -0.00027 -0.00027 2.91620 D28 2.86640 0.00002 0.00000 -0.00028 -0.00028 2.86613 D29 -1.93883 -0.00028 0.00000 -0.00014 -0.00014 -1.93897 D30 -0.09405 -0.00013 0.00000 -0.00039 -0.00039 -0.09443 D31 -0.02313 -0.00003 0.00000 -0.00023 -0.00023 -0.02336 D32 3.12491 -0.00002 0.00000 -0.00022 -0.00022 3.12468 D33 3.13067 0.00000 0.00000 -0.00014 -0.00014 3.13054 D34 -0.00447 0.00000 0.00000 -0.00013 -0.00013 -0.00461 D35 -0.70246 -0.00005 0.00000 0.00045 0.00045 -0.70200 D36 1.44382 -0.00001 0.00000 0.00037 0.00037 1.44419 D37 -2.87484 -0.00006 0.00000 0.00060 0.00060 -2.87424 D38 1.77415 0.00000 0.00000 -0.00041 -0.00041 1.77374 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-4.330603D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4488 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4623 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4606 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3699 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4586 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3706 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3537 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4222 -DE/DX = -0.0032 ! ! R15 R(10,18) 1.0813 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0375 -DE/DX = 0.0024 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4501 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4222 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5417 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6231 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3985 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4675 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4283 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.7572 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.1517 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9124 -DE/DX = -0.0002 ! ! A12 A(5,4,11) 120.5231 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.6965 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9892 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3108 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2084 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9006 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.7372 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.353 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.6445 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.7299 -DE/DX = 0.0 ! ! A23 A(4,11,16) 98.7099 -DE/DX = -0.0004 ! ! A24 A(4,11,19) 122.093 -DE/DX = 0.0 ! ! A25 A(14,11,16) 80.7758 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.4551 -DE/DX = 0.0 ! ! A27 A(16,11,19) 98.4023 -DE/DX = 0.0004 ! ! A28 A(16,15,17) 131.5736 -DE/DX = 0.0 ! ! A29 A(11,16,15) 122.6081 -DE/DX = -0.0005 ! ! D1 D(6,1,2,3) 0.808 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3998 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4691 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3231 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1793 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4659 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9127 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2675 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0514 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.3034 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.7495 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.8956 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.4628 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -174.1265 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.798 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) -0.8657 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -1.099 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -162.7346 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.1634 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 24.201 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 2.1387 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.5323 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8321 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.8389 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -23.2772 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.4035 -DE/DX = -0.0003 ! ! D27 D(3,4,11,19) 167.1015 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 164.2328 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -111.0865 -DE/DX = -0.0003 ! ! D30 D(5,4,11,19) -5.3885 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.3255 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0439 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3744 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2563 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -40.2477 -DE/DX = -0.0001 ! ! D36 D(14,11,16,15) 82.7248 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -164.7164 -DE/DX = -0.0001 ! ! 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00003744,0.00002401,0.00002153,-0.00000969,-0.00001889,-0.00000643,0.0 0000955,0.00001755,-0.00000182,0.00001049,0.00000477,0.00000668,-0.000 00749,0.00000094,-0.00000480,-0.00182562,-0.00108200,0.00267345,0.0017 5312,-0.00090110,-0.00167891,-0.00001447,-0.00000384,-0.00000523,0.000 01300,-0.00000264,0.00000277,0.00000480,0.00000698,-0.00001214,0.00183 053,0.00104639,-0.00263428,-0.00176384,0.00091106,0.00166028,-0.000004 75,-0.00001035,-0.00001334,-0.00000098,-0.00001642,0.00000559,0.000005 49,0.00000027,0.00001331|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 14:58:02 2017.