Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- alt-da exo product min ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53692 -0.93631 0.00026 C -1.81499 0.28881 0.00026 C -2.53286 1.51268 0.00063 C -3.95427 1.4833 0.00079 H 0.15409 -0.63616 0.00002 H -2.01019 -1.86768 0.00004 C -0.39326 0.31835 0. C -1.81011 2.7374 0.00075 H -4.5083 2.3987 0.00087 C -0.43724 2.73747 0.00048 C 0.27877 1.51558 0.00002 H -2.37456 3.68194 0.00101 H 0.12345 3.6838 0.0003 H 1.3784 1.54204 -0.00017 H -3.60688 -0.92679 0.00048 H -4.47001 0.5458 0.00082 S -0.66502 0.86086 -1.52648 O -1.45927 2.32832 -1.59459 O -1.41473 -0.39725 -1.28174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 estimate D2E/DX2 ! ! R5 R(2,7) 1.422 estimate D2E/DX2 ! ! R6 R(3,4) 1.4217 estimate D2E/DX2 ! ! R7 R(3,8) 1.4221 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,16) 1.07 estimate D2E/DX2 ! ! R10 R(5,7) 1.1003 estimate D2E/DX2 ! ! R11 R(7,11) 1.3729 estimate D2E/DX2 ! ! R12 R(7,17) 1.6427 estimate D2E/DX2 ! ! R13 R(8,10) 1.3729 estimate D2E/DX2 ! ! R14 R(8,12) 1.1003 estimate D2E/DX2 ! ! R15 R(8,18) 1.6839 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.4849 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.0596 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.73 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,16) 120.0 estimate D2E/DX2 ! ! A13 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A14 A(2,7,11) 120.4968 estimate D2E/DX2 ! ! A15 A(2,7,17) 80.8875 estimate D2E/DX2 ! ! A16 A(5,7,11) 120.8623 estimate D2E/DX2 ! ! A17 A(5,7,17) 111.6425 estimate D2E/DX2 ! ! A18 A(11,7,17) 78.0533 estimate D2E/DX2 ! ! A19 A(3,8,10) 120.5491 estimate D2E/DX2 ! ! A20 A(3,8,12) 118.5913 estimate D2E/DX2 ! ! A21 A(3,8,18) 84.0644 estimate D2E/DX2 ! ! A22 A(10,8,12) 120.8596 estimate D2E/DX2 ! ! A23 A(10,8,18) 77.964 estimate D2E/DX2 ! ! A24 A(12,8,18) 108.3995 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.3669 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.6492 estimate D2E/DX2 ! ! A27 A(11,10,13) 118.9839 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.3239 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.685 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.991 estimate D2E/DX2 ! ! A31 A(7,17,18) 114.0033 estimate D2E/DX2 ! ! A32 A(7,17,19) 69.5454 estimate D2E/DX2 ! ! A33 A(18,17,19) 120.7386 estimate D2E/DX2 ! ! A34 A(8,18,17) 105.898 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9964 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.0011 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0036 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 179.9989 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.9947 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D9 D(1,2,7,5) -0.0135 estimate D2E/DX2 ! ! D10 D(1,2,7,11) -179.9995 estimate D2E/DX2 ! ! D11 D(1,2,7,17) 109.7419 estimate D2E/DX2 ! ! D12 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D13 D(3,2,7,11) -0.0042 estimate D2E/DX2 ! ! D14 D(3,2,7,17) -70.2627 estimate D2E/DX2 ! ! D15 D(2,3,4,9) -179.9878 estimate D2E/DX2 ! ! D16 D(2,3,4,16) 0.0122 estimate D2E/DX2 ! ! D17 D(8,3,4,9) 0.0078 estimate D2E/DX2 ! ! D18 D(8,3,4,16) -179.9922 estimate D2E/DX2 ! ! D19 D(2,3,8,10) 0.0014 estimate D2E/DX2 ! ! D20 D(2,3,8,12) 179.9984 estimate D2E/DX2 ! ! D21 D(2,3,8,18) 72.2552 estimate D2E/DX2 ! ! D22 D(4,3,8,10) -179.9942 estimate D2E/DX2 ! ! D23 D(4,3,8,12) 0.0027 estimate D2E/DX2 ! ! D24 D(4,3,8,18) -107.7404 estimate D2E/DX2 ! ! D25 D(2,7,11,10) 0.0084 estimate D2E/DX2 ! ! D26 D(2,7,11,14) 179.9987 estimate D2E/DX2 ! ! D27 D(5,7,11,10) -179.9773 estimate D2E/DX2 ! ! D28 D(5,7,11,14) 0.013 estimate D2E/DX2 ! ! D29 D(17,7,11,10) 71.7993 estimate D2E/DX2 ! ! D30 D(17,7,11,14) -108.2104 estimate D2E/DX2 ! ! D31 D(2,7,17,18) 64.1838 estimate D2E/DX2 ! ! D32 D(2,7,17,19) -51.3517 estimate D2E/DX2 ! ! D33 D(5,7,17,18) -178.5181 estimate D2E/DX2 ! ! D34 D(5,7,17,19) 65.9464 estimate D2E/DX2 ! ! D35 D(11,7,17,18) -59.8231 estimate D2E/DX2 ! ! D36 D(11,7,17,19) -175.3586 estimate D2E/DX2 ! ! D37 D(3,8,10,11) 0.0027 estimate D2E/DX2 ! ! D38 D(3,8,10,13) 179.9839 estimate D2E/DX2 ! ! D39 D(12,8,10,11) -179.9941 estimate D2E/DX2 ! ! D40 D(12,8,10,13) -0.013 estimate D2E/DX2 ! ! D41 D(18,8,10,11) -75.6017 estimate D2E/DX2 ! ! D42 D(18,8,10,13) 104.3794 estimate D2E/DX2 ! ! D43 D(3,8,18,17) -59.4153 estimate D2E/DX2 ! ! D44 D(10,8,18,17) 63.5867 estimate D2E/DX2 ! ! D45 D(12,8,18,17) -177.6104 estimate D2E/DX2 ! ! D46 D(8,10,11,7) -0.0078 estimate D2E/DX2 ! ! D47 D(8,10,11,14) -179.9982 estimate D2E/DX2 ! ! D48 D(13,10,11,7) -179.9892 estimate D2E/DX2 ! ! D49 D(13,10,11,14) 0.0203 estimate D2E/DX2 ! ! D50 D(7,17,18,8) -3.2963 estimate D2E/DX2 ! ! D51 D(19,17,18,8) 76.3181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536923 -0.936312 0.000263 2 6 0 -1.814985 0.288809 0.000263 3 6 0 -2.532855 1.512675 0.000633 4 6 0 -3.954271 1.483302 0.000787 5 1 0 0.154088 -0.636156 0.000020 6 1 0 -2.010192 -1.867684 0.000044 7 6 0 -0.393258 0.318352 0.000000 8 6 0 -1.810105 2.737401 0.000748 9 1 0 -4.508302 2.398698 0.000869 10 6 0 -0.437244 2.737469 0.000475 11 6 0 0.278768 1.515577 0.000016 12 1 0 -2.374561 3.681942 0.001008 13 1 0 0.123448 3.683800 0.000297 14 1 0 1.378396 1.542042 -0.000166 15 1 0 -3.606881 -0.926789 0.000482 16 1 0 -4.470013 0.545799 0.000821 17 16 0 -0.665022 0.860856 -1.526480 18 8 0 -1.459265 2.328316 -1.594588 19 8 0 -1.414731 -0.397245 -1.281737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.165310 3.420527 3.874087 2.490134 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.744921 2.448597 1.422083 2.483991 3.903709 9 H 3.874097 3.421343 2.165046 1.070000 5.563112 10 C 4.231468 2.809645 2.427284 3.733954 3.425058 11 C 3.733614 2.426677 2.811625 4.233162 2.155342 12 H 4.621107 3.438965 2.175035 2.707305 5.004002 13 H 5.331323 3.909410 3.430704 4.633571 4.320065 14 H 4.633785 3.430492 3.911361 5.332991 2.498695 15 H 1.070000 2.165310 2.665430 2.434999 3.772181 16 H 2.435875 2.667436 2.165046 1.070000 4.772769 17 S 3.010776 1.995144 2.499149 3.679558 2.289582 18 O 3.789814 2.613364 2.088682 3.079663 3.732797 19 O 1.787018 1.508111 2.557825 3.410365 2.039895 6 7 8 9 10 6 H 0.000000 7 C 2.719049 0.000000 8 C 4.609430 2.803436 0.000000 9 H 4.943943 4.611011 2.719372 0.000000 10 C 4.866374 2.419517 1.372861 4.085129 0.000000 11 C 4.084825 1.372941 2.419968 4.867847 1.416225 12 H 5.561575 3.903755 1.100349 2.489892 2.155279 13 H 5.947385 3.404883 2.152742 4.806723 1.099963 14 H 4.807157 2.153178 3.405205 5.948703 2.173843 15 H 1.853294 3.446411 4.081016 3.445493 4.844934 16 H 3.446102 4.083094 3.446480 1.853294 4.589840 17 S 3.403629 1.642652 2.676763 4.412319 2.430051 18 O 4.522476 2.778315 1.683905 3.441956 1.938081 19 O 2.039541 1.788389 3.409853 4.362632 3.525050 11 12 13 14 15 11 C 0.000000 12 H 3.425389 0.000000 13 H 2.173779 2.498010 0.000000 14 H 1.099946 4.320169 2.482342 0.000000 15 H 4.589490 4.770641 5.930673 5.563102 0.000000 16 H 4.846791 3.771778 5.562996 5.932653 1.706901 17 S 1.910389 3.635144 3.304806 2.639925 3.765876 18 O 2.494807 2.283855 2.624114 3.348541 4.213337 19 O 2.858272 4.382520 4.545826 3.633843 2.594229 16 17 18 19 16 H 0.000000 17 S 4.112161 0.000000 18 O 3.845425 1.670000 0.000000 19 O 3.445146 1.484851 2.743819 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 2.162283 -0.816904 -0.454111 2 6 0 0.840500 -0.295606 -0.511155 3 6 0 0.630534 1.082838 -0.248490 4 6 0 1.745684 1.907140 0.064963 5 1 0 -0.101548 -2.187518 -1.026927 6 1 0 2.337180 -1.854233 -0.649710 7 6 0 -0.275009 -1.119983 -0.824557 8 6 0 -0.691615 1.603369 -0.305860 9 1 0 1.601806 2.948302 0.265416 10 6 0 -1.751021 0.785217 -0.610876 11 6 0 -1.540864 -0.590604 -0.872874 12 1 0 -0.845618 2.673416 -0.100800 13 1 0 -2.774385 1.186041 -0.655442 14 1 0 -2.405903 -1.225403 -1.114989 15 1 0 2.981969 -0.171828 -0.215589 16 1 0 2.728834 1.486356 0.100419 17 16 0 -0.590736 -0.848060 0.764367 18 8 0 -0.902201 0.751125 1.131106 19 8 0 0.803012 -1.328498 0.587083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7367676 1.5395566 1.0862140 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.086123257045 -1.543723939421 -0.858145738763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.588315275507 -0.558613691942 -0.965943049284 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 1.191536299123 2.046267127184 -0.469578053910 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 3.298863995131 3.603972518377 0.122763199848 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 H5 Shell 5 S 6 bf 17 - 17 -0.191897493073 -4.133810734926 -1.940610042334 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 H6 Shell 6 S 6 bf 18 - 18 4.416631033500 -3.503992290434 -1.227773708170 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 C7 Shell 7 SP 6 bf 19 - 22 -0.519691638518 -2.116461827615 -1.558187786419 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 C8 Shell 8 SP 6 bf 23 - 26 -1.306963182627 3.029927504857 -0.577990724421 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 H9 Shell 9 S 6 bf 27 - 27 3.026975390475 5.571483351007 0.501563748807 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 -3.308950516625 1.483845906495 -1.154387832967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.911811331669 -1.116079513911 -1.649493565072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.597986819133 5.052024357438 -0.190483503646 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 -5.242826929798 2.241292153861 -1.238605034834 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 -4.546498577015 -2.315675536262 -2.107024639147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.635104546029 -0.324707114608 -0.407405105977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.156748061204 2.808806011570 0.189764481720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -1.116328590584 -1.602600842641 1.444444218835 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.704912943304 1.419420422837 2.137480136577 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.517472354923 -2.510496825279 1.109425814441 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 374.9692898396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467157792484 A.U. after 34 cycles NFock= 33 Conv=0.34D-08 -V/T= 1.0133 ********************************************************************** 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 -- -1.40698 -1.15628 -1.07444 -1.01745 -0.96618 Alpha occ. eigenvalues -- -0.94664 -0.87638 -0.82987 -0.76895 -0.74558 Alpha occ. eigenvalues -- -0.65971 -0.64743 -0.62410 -0.60038 -0.59181 Alpha occ. eigenvalues -- -0.56076 -0.54646 -0.52635 -0.52087 -0.49539 Alpha occ. eigenvalues -- -0.49264 -0.47015 -0.46034 -0.43501 -0.39398 Alpha occ. eigenvalues -- -0.37269 -0.34284 -0.31205 -0.25465 Alpha virt. eigenvalues -- -0.03803 -0.01336 -0.00538 0.02716 0.03330 Alpha virt. eigenvalues -- 0.07034 0.08385 0.11007 0.12433 0.13494 Alpha virt. eigenvalues -- 0.14328 0.15375 0.16581 0.17008 0.18038 Alpha virt. eigenvalues -- 0.18603 0.19829 0.20755 0.20972 0.21324 Alpha virt. eigenvalues -- 0.21357 0.21770 0.22272 0.22934 0.23826 Alpha virt. eigenvalues -- 0.24634 0.24800 0.25636 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40698 -1.15628 -1.07444 -1.01745 -0.96618 1 1 C 1S 0.07993 0.11603 0.28002 -0.20036 0.19257 2 1PX -0.08473 -0.06937 -0.09736 0.05810 -0.03578 3 1PY 0.00832 -0.01546 0.06815 -0.02702 0.03400 4 1PZ 0.01374 0.01979 0.02401 0.02356 -0.00924 5 2 C 1S 0.32896 0.07827 0.34023 -0.25915 0.17438 6 1PX -0.13283 0.07837 0.14457 -0.02181 0.07348 7 1PY -0.08372 -0.17110 0.10527 0.00943 0.00033 8 1PZ 0.09267 0.06893 0.06021 0.10734 -0.02128 9 3 C 1S 0.14508 -0.20968 0.44873 -0.07141 -0.07665 10 1PX -0.04868 0.13406 0.05131 -0.10018 0.12375 11 1PY -0.09558 -0.03260 -0.01245 0.06890 -0.13987 12 1PZ 0.00778 0.00036 0.01271 0.06198 0.02085 13 4 C 1S 0.01799 -0.05201 0.30129 -0.07802 -0.02327 14 1PX -0.01532 0.04777 -0.08515 -0.00815 0.04964 15 1PY -0.02069 0.00804 -0.09028 0.03542 -0.03428 16 1PZ -0.00061 0.00634 -0.02773 0.01947 0.00525 17 5 H 1S 0.11282 0.03732 -0.07369 -0.12571 0.00699 18 6 H 1S 0.03012 0.05423 0.08978 -0.07984 0.06941 19 7 C 1S 0.37897 -0.02111 -0.18927 -0.33152 0.04754 20 1PX 0.02583 0.14991 0.19006 0.04423 0.03233 21 1PY 0.08584 -0.09171 0.03526 -0.04845 0.02823 22 1PZ 0.16994 0.04537 -0.03907 0.06198 -0.00294 23 8 C 1S 0.10677 -0.37203 0.23979 0.12411 -0.38865 24 1PX 0.01244 0.02128 0.11528 -0.02781 0.04609 25 1PY -0.07820 0.12810 -0.01394 -0.01394 -0.02446 26 1PZ 0.00864 -0.02725 0.02643 0.08080 0.07775 27 9 H 1S 0.00308 -0.02572 0.10596 -0.01734 -0.03294 28 10 C 1S 0.11523 -0.34198 -0.03090 -0.01231 -0.28793 29 1PX 0.06712 -0.12507 0.04965 0.02471 -0.06250 30 1PY -0.05096 0.02090 0.11648 0.10570 -0.10250 31 1PZ 0.02264 -0.05489 0.02040 0.07262 0.02658 32 11 C 1S 0.20777 -0.25342 -0.27279 -0.27684 -0.05518 33 1PX 0.11900 -0.03212 -0.04966 -0.08463 0.03236 34 1PY -0.00116 -0.09752 0.05762 0.05409 -0.07996 35 1PZ 0.07369 -0.05125 -0.04174 0.02372 0.02427 36 12 H 1S 0.01745 -0.11211 0.09700 0.05612 -0.17922 37 13 H 1S 0.01968 -0.09709 -0.01463 0.00028 -0.11870 38 14 H 1S 0.04661 -0.07051 -0.10946 -0.10794 -0.01982 39 15 H 1S 0.01775 0.02829 0.12957 -0.08155 0.08596 40 16 H 1S 0.00941 -0.00463 0.13344 -0.05374 0.02579 41 17 S 1S 0.48782 -0.02123 -0.21693 0.22900 0.13322 42 1PX 0.16872 0.20907 0.07723 0.14281 -0.11702 43 1PY 0.03688 -0.18680 0.06240 0.10088 0.22114 44 1PZ -0.21194 0.03340 0.08624 0.17158 0.03813 45 1D 0 0.00794 -0.01731 -0.02083 -0.06265 0.00696 46 1D+1 -0.02108 -0.02370 -0.01648 -0.00286 -0.00612 47 1D-1 0.00629 0.01106 -0.01132 0.00787 0.01862 48 1D+2 0.02057 0.04226 0.00244 0.00425 -0.04567 49 1D-2 -0.01875 -0.01253 0.01759 -0.03683 0.01380 50 18 O 1S 0.10262 -0.31461 0.05667 0.49808 0.54609 51 1PX 0.03712 -0.00785 0.04407 0.04907 0.03379 52 1PY -0.06868 0.02428 0.07349 -0.07234 -0.18789 53 1PZ -0.07859 0.15908 -0.04222 -0.06568 0.05151 54 19 O 1S 0.34712 0.46074 0.09272 0.36468 -0.32644 55 1PX -0.16813 -0.06383 0.13345 -0.13462 0.09134 56 1PY 0.12563 0.05107 0.08900 0.02371 0.05816 57 1PZ -0.10433 -0.06393 -0.07377 0.15047 -0.07074 6 7 8 9 10 O O O O O Eigenvalues -- -0.94664 -0.87638 -0.82987 -0.76895 -0.74558 1 1 C 1S -0.29889 0.22473 0.07187 0.26716 0.35129 2 1PX 0.09879 0.05350 0.01654 0.12143 0.15245 3 1PY 0.05652 0.01316 -0.11618 0.00777 -0.02999 4 1PZ -0.01197 0.04274 -0.01376 -0.04642 0.02137 5 2 C 1S -0.14731 -0.16584 -0.17390 -0.07035 -0.15520 6 1PX -0.12361 0.22235 0.00327 0.09251 0.19087 7 1PY 0.20524 -0.03310 -0.26989 -0.08628 0.11214 8 1PZ 0.00806 0.06927 -0.08455 -0.03842 0.04634 9 3 C 1S 0.30427 -0.10049 -0.11696 -0.18922 0.15175 10 1PX 0.13867 0.23375 -0.03955 0.02554 -0.17957 11 1PY 0.12851 0.11184 0.28896 0.06306 0.06580 12 1PZ 0.03890 0.05817 0.06049 0.00119 -0.00249 13 4 C 1S 0.42784 0.36377 0.20797 0.07425 -0.28584 14 1PX -0.08062 0.07073 -0.00408 0.09950 -0.12773 15 1PY -0.03312 0.00022 0.10775 0.04884 -0.08149 16 1PZ -0.02025 0.00811 0.02266 0.01721 -0.02838 17 5 H 1S -0.00050 -0.05707 0.26137 -0.00160 -0.02931 18 6 H 1S -0.15663 0.10129 0.10413 0.13866 0.20324 19 7 C 1S 0.02982 -0.16150 0.32644 -0.05655 -0.09920 20 1PX -0.12546 -0.17849 -0.00897 0.08202 -0.28513 21 1PY -0.01852 -0.03869 -0.21060 -0.07645 -0.06415 22 1PZ 0.05596 -0.01144 -0.06074 0.17105 -0.00589 23 8 C 1S -0.12337 -0.16632 0.18980 0.13995 0.14816 24 1PX 0.22798 -0.12544 0.01199 -0.18161 0.24473 25 1PY 0.06378 -0.00914 0.14259 0.09604 0.05169 26 1PZ 0.00690 -0.01321 0.11316 -0.06265 0.02679 27 9 H 1S 0.18823 0.16824 0.16328 0.06060 -0.18069 28 10 C 1S -0.30401 0.27681 -0.16905 0.08520 -0.24693 29 1PX -0.02332 -0.11651 0.05131 0.01422 0.09875 30 1PY -0.06202 -0.15828 0.12302 0.21444 -0.08152 31 1PZ -0.02589 -0.03127 0.06001 0.06761 -0.00227 32 11 C 1S -0.01384 0.32690 -0.02435 -0.29159 0.16476 33 1PX 0.05679 -0.15572 0.11652 0.03775 0.00285 34 1PY -0.13098 0.08661 -0.20979 0.02987 -0.18207 35 1PZ 0.01448 0.01984 -0.03788 0.12774 0.00332 36 12 H 1S -0.03551 -0.06336 0.17625 0.12583 0.07599 37 13 H 1S -0.13477 0.15367 -0.07689 0.07057 -0.18225 38 14 H 1S 0.00289 0.18388 0.01027 -0.17875 0.13145 39 15 H 1S -0.07156 0.15962 0.01197 0.18542 0.21707 40 16 H 1S 0.16129 0.22115 0.07651 0.09699 -0.16667 41 17 S 1S 0.24037 0.06120 -0.16321 0.42908 0.15555 42 1PX 0.03704 -0.05165 -0.05659 -0.03000 -0.03521 43 1PY -0.05145 0.00685 -0.10374 -0.02535 -0.03363 44 1PZ -0.00517 0.04621 -0.08820 0.01119 0.02961 45 1D 0 0.00193 -0.01725 0.02766 0.00272 -0.00151 46 1D+1 0.01069 0.02789 -0.00651 -0.00751 0.04170 47 1D-1 0.00756 0.00382 0.02348 0.01168 0.00153 48 1D+2 0.00332 0.00805 -0.01621 -0.01513 -0.00729 49 1D-2 -0.00877 -0.01864 -0.00421 -0.00872 0.00388 50 18 O 1S -0.14246 0.07878 0.31274 -0.25052 -0.09549 51 1PX 0.06066 -0.05981 -0.02519 -0.03336 0.08661 52 1PY -0.06877 -0.06937 0.18012 -0.14356 -0.02515 53 1PZ 0.06334 0.03341 -0.01412 -0.04516 -0.02351 54 19 O 1S -0.12271 0.26298 0.06227 -0.36771 0.08805 55 1PX -0.20183 0.08620 0.05885 -0.17514 0.06698 56 1PY -0.03277 -0.01822 -0.14867 0.01156 -0.05643 57 1PZ 0.16007 0.07018 -0.14087 -0.00288 0.15810 11 12 13 14 15 O O O O O Eigenvalues -- -0.65971 -0.64743 -0.62410 -0.60038 -0.59181 1 1 C 1S 0.02667 0.06542 -0.11085 0.02167 0.11326 2 1PX 0.11527 0.20633 -0.14676 -0.01573 0.23230 3 1PY 0.21047 0.02595 0.21241 0.03459 0.03646 4 1PZ -0.06323 0.02895 0.13462 -0.05493 -0.07187 5 2 C 1S 0.06948 -0.07699 0.07808 0.12045 0.03625 6 1PX 0.06963 -0.10520 0.12505 -0.05888 -0.17323 7 1PY 0.27512 0.10230 0.03065 -0.01764 -0.05776 8 1PZ -0.11373 -0.05130 0.25297 -0.18056 -0.02374 9 3 C 1S 0.08723 -0.12067 -0.17394 -0.11245 -0.09670 10 1PX 0.19132 -0.06202 0.09018 -0.06709 -0.20143 11 1PY -0.20898 -0.15649 -0.14906 -0.01745 -0.02436 12 1PZ -0.07556 -0.04463 0.10209 -0.18040 0.06075 13 4 C 1S -0.09087 0.08427 0.00195 0.01735 -0.00117 14 1PX 0.05546 0.27789 0.15861 0.10665 0.12442 15 1PY -0.24715 0.02560 -0.02833 0.16844 0.16230 16 1PZ -0.06659 0.03820 0.06216 -0.02002 0.09053 17 5 H 1S 0.20588 -0.09082 -0.16412 -0.04542 -0.16257 18 6 H 1S -0.08143 0.03889 -0.22868 -0.00811 0.06165 19 7 C 1S 0.13498 0.06781 -0.08948 0.09411 -0.08128 20 1PX -0.04942 -0.14433 -0.25244 0.01339 0.14858 21 1PY -0.22271 0.20003 0.10773 0.21281 0.19742 22 1PZ -0.10353 -0.06796 0.08748 -0.27982 0.09244 23 8 C 1S -0.01480 -0.03281 0.11559 0.13397 -0.00989 24 1PX -0.19223 -0.11532 -0.20977 -0.00443 0.14444 25 1PY 0.01409 -0.28285 0.24713 0.27823 0.05026 26 1PZ 0.00917 -0.02045 0.13590 -0.25458 0.18694 27 9 H 1S -0.20866 0.03871 -0.01476 0.11484 0.11025 28 10 C 1S 0.09974 -0.05430 -0.15702 -0.03501 -0.05139 29 1PX -0.11422 0.34320 0.04608 0.03368 -0.10849 30 1PY 0.21004 0.01279 0.13884 0.06832 -0.18452 31 1PZ 0.00241 0.06121 0.11153 -0.22580 -0.06850 32 11 C 1S -0.03080 -0.05895 0.09214 0.10181 0.10946 33 1PX -0.01555 0.36880 0.03801 0.08923 -0.21584 34 1PY -0.14821 0.07275 -0.26756 -0.02000 0.08275 35 1PZ -0.10387 0.01667 0.03110 -0.24673 -0.08796 36 12 H 1S 0.01811 -0.19178 0.25337 0.22937 0.04342 37 13 H 1S 0.16242 -0.22728 -0.07724 -0.01289 -0.00148 38 14 H 1S 0.06332 -0.24134 0.11591 0.05398 0.14878 39 15 H 1S 0.14499 0.17093 -0.02433 0.01064 0.18201 40 16 H 1S 0.05935 0.21728 0.10450 0.03438 0.05975 41 17 S 1S -0.03018 -0.14340 -0.01537 0.02885 -0.10605 42 1PX 0.12961 0.04250 -0.02560 0.10179 0.23667 43 1PY -0.22189 0.00107 0.04186 0.14089 -0.12757 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0.82249 39 15 H 1S 0.00000 0.00000 0.00000 0.84270 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83824 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83679 42 1PX 0.00000 1.15342 43 1PY 0.00000 0.00000 0.80181 44 1PZ 0.00000 0.00000 0.00000 0.98248 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06659 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.04298 47 1D-1 0.00000 0.03064 48 1D+2 0.00000 0.00000 0.10931 49 1D-2 0.00000 0.00000 0.00000 0.09181 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.92930 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.82235 52 1PY 0.00000 1.34047 53 1PZ 0.00000 0.00000 1.46906 54 19 O 1S 0.00000 0.00000 0.00000 1.94004 55 1PX 0.00000 0.00000 0.00000 0.00000 1.41383 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62811 57 1PZ 0.00000 1.58583 Gross orbital populations: 1 1 1 C 1S 1.12846 2 1PX 1.02025 3 1PY 1.10410 4 1PZ 1.13043 5 2 C 1S 1.03951 6 1PX 0.97612 7 1PY 0.87013 8 1PZ 0.86064 9 3 C 1S 1.09794 10 1PX 0.98570 11 1PY 0.99860 12 1PZ 1.05397 13 4 C 1S 1.14100 14 1PX 1.05256 15 1PY 1.07730 16 1PZ 0.97523 17 5 H 1S 0.77642 18 6 H 1S 0.82765 19 7 C 1S 1.09403 20 1PX 0.99250 21 1PY 1.13820 22 1PZ 1.07239 23 8 C 1S 1.10857 24 1PX 0.94778 25 1PY 1.02497 26 1PZ 0.73061 27 9 H 1S 0.85166 28 10 C 1S 1.09843 29 1PX 1.07326 30 1PY 0.98731 31 1PZ 1.11056 32 11 C 1S 1.08870 33 1PX 1.03828 34 1PY 1.02456 35 1PZ 1.08405 36 12 H 1S 0.84686 37 13 H 1S 0.82305 38 14 H 1S 0.82249 39 15 H 1S 0.84270 40 16 H 1S 0.83824 41 17 S 1S 1.83679 42 1PX 1.15342 43 1PY 0.80181 44 1PZ 0.98248 45 1D 0 0.06659 46 1D+1 0.04298 47 1D-1 0.03064 48 1D+2 0.10931 49 1D-2 0.09181 50 18 O 1S 1.92930 51 1PX 1.82235 52 1PY 1.34047 53 1PZ 1.46906 54 19 O 1S 1.94004 55 1PX 1.41383 56 1PY 1.62811 57 1PZ 1.58583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.383241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.746394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.246087 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.776416 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827647 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.297102 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.811929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851659 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.269559 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.235593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.823054 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822489 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842703 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838236 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.115826 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.561188 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567806 Mulliken charges: 1 1 C -0.383241 2 C 0.253606 3 C -0.136207 4 C -0.246087 5 H 0.223584 6 H 0.172353 7 C -0.297102 8 C 0.188071 9 H 0.148341 10 C -0.269559 11 C -0.235593 12 H 0.153137 13 H 0.176946 14 H 0.177511 15 H 0.157297 16 H 0.161764 17 S 0.884174 18 O -0.561188 19 O -0.567806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053591 2 C 0.253606 3 C -0.136207 4 C 0.064018 7 C -0.073518 8 C 0.341208 10 C -0.092613 11 C -0.058082 17 S 0.884174 18 O -0.561188 19 O -0.567806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6127 Y= 1.3809 Z= -1.5452 Tot= 2.1610 N-N= 3.749692898396D+02 E-N=-6.756945452747D+02 KE=-3.511696662411D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.406979 -1.235119 2 O -1.156282 -1.057885 3 O -1.074444 -1.051071 4 O -1.017449 -0.901950 5 O -0.966176 -0.859135 6 O -0.946637 -0.912022 7 O -0.876380 -0.866896 8 O -0.829868 -0.781650 9 O -0.768945 -0.699814 10 O -0.745583 -0.743542 11 O -0.659711 -0.591642 12 O -0.647434 -0.618555 13 O -0.624098 -0.587440 14 O -0.600382 -0.530768 15 O -0.591808 -0.508820 16 O -0.560763 -0.519073 17 O -0.546465 -0.507558 18 O -0.526352 -0.517560 19 O -0.520870 -0.481936 20 O -0.495394 -0.490427 21 O -0.492640 -0.430087 22 O -0.470150 -0.437728 23 O -0.460344 -0.452922 24 O -0.435015 -0.340699 25 O -0.393976 -0.300987 26 O -0.372686 -0.322447 27 O -0.342836 -0.317773 28 O -0.312054 -0.244500 29 O -0.254653 -0.248475 30 V -0.038026 -0.256384 31 V -0.013363 -0.203476 32 V -0.005385 -0.219383 33 V 0.027157 -0.164247 34 V 0.033301 -0.223380 35 V 0.070335 -0.163351 36 V 0.083845 -0.168641 37 V 0.110070 -0.210481 38 V 0.124328 -0.206159 39 V 0.134944 -0.224358 40 V 0.143281 -0.202542 41 V 0.153752 -0.194634 42 V 0.165815 -0.243062 43 V 0.170079 -0.221708 44 V 0.180380 -0.218346 45 V 0.186028 -0.237717 46 V 0.198291 -0.224214 47 V 0.207552 -0.239288 48 V 0.209724 -0.252806 49 V 0.213238 -0.216607 50 V 0.213567 -0.174517 51 V 0.217703 -0.245739 52 V 0.222720 -0.141670 53 V 0.229341 -0.125700 54 V 0.238259 -0.238256 55 V 0.246344 -0.140128 56 V 0.247997 -0.245982 57 V 0.256360 -0.064713 Total kinetic energy from orbitals=-3.511696662411D+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 -0.017141260 -0.027329683 0.037353675 2 6 -0.121082437 -0.091789335 0.126544952 3 6 -0.166711948 0.005726570 0.052071524 4 6 0.077921032 0.013300539 0.002261291 5 1 0.013210272 -0.013487330 0.026137861 6 1 -0.005222735 -0.009398519 0.011429307 7 6 0.122843965 -0.051057088 0.183190392 8 6 -0.038667835 0.030606912 -0.056008503 9 1 -0.004278841 -0.000624316 0.000324881 10 6 0.123535268 0.011991418 0.077682278 11 6 0.093929224 0.137894159 0.092154233 12 1 -0.000069395 0.000549575 0.001030961 13 1 -0.002377639 -0.004552228 -0.002454707 14 1 -0.000578080 0.002089757 0.003376322 15 1 -0.001705390 -0.007104301 -0.002379106 16 1 -0.006574226 -0.000565961 -0.001959695 17 16 0.111174492 0.129103624 -0.354645999 18 8 -0.035696572 0.007688137 -0.042677892 19 8 -0.142507892 -0.133041931 -0.153431775 ------------------------------------------------------------------- Cartesian Forces: Max 0.354645999 RMS 0.085212633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.451878846 RMS 0.072434152 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01798 0.01798 0.01801 0.01801 0.01806 Eigenvalues --- 0.01814 0.01838 0.02166 0.02305 0.02333 Eigenvalues --- 0.03103 0.03835 0.04244 0.04470 0.07509 Eigenvalues --- 0.09467 0.10747 0.11991 0.14323 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.18077 0.19719 0.20431 0.22458 Eigenvalues --- 0.25000 0.25000 0.31542 0.33644 0.33648 Eigenvalues --- 0.33686 0.33688 0.34714 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38478 0.41321 0.42044 Eigenvalues --- 0.42159 0.42202 0.42358 0.45881 0.49058 Eigenvalues --- 0.81921 RFO step: Lambda=-6.03885363D-01 EMin= 1.79758935D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.07309246 RMS(Int)= 0.00370184 Iteration 2 RMS(Cart)= 0.00466757 RMS(Int)= 0.00045951 Iteration 3 RMS(Cart)= 0.00002969 RMS(Int)= 0.00045914 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.04998 0.00000 0.02037 0.02037 2.70758 R2 2.02201 0.00561 0.00000 0.00240 0.00240 2.02441 R3 2.02201 0.00164 0.00000 0.00070 0.00070 2.02271 R4 2.68127 0.07316 0.00000 0.02958 0.02920 2.71047 R5 2.68725 0.17226 0.00000 0.07004 0.07009 2.75735 R6 2.68666 -0.06730 0.00000 -0.02741 -0.02741 2.65925 R7 2.68735 0.08223 0.00000 0.03358 0.03316 2.72051 R8 2.02201 0.00168 0.00000 0.00072 0.00072 2.02273 R9 2.02201 0.00366 0.00000 0.00157 0.00157 2.02358 R10 2.07928 0.01827 0.00000 0.00812 0.00812 2.08740 R11 2.59448 0.14412 0.00000 0.05492 0.05456 2.64905 R12 3.10416 0.45188 0.00000 0.18339 0.18368 3.28785 R13 2.59433 0.11490 0.00000 0.04182 0.04171 2.63604 R14 2.07936 0.00051 0.00000 0.00023 0.00023 2.07958 R15 3.18212 0.08285 0.00000 0.04193 0.04217 3.22429 R16 2.67628 -0.02957 0.00000 -0.01294 -0.01341 2.66287 R17 2.07863 -0.00513 0.00000 -0.00228 -0.00228 2.07635 R18 2.07860 -0.00053 0.00000 -0.00023 -0.00023 2.07836 R19 3.15584 0.03621 0.00000 0.01627 0.01713 3.17297 R20 2.80596 0.15939 0.00000 0.04680 0.04680 2.85277 A1 2.09440 0.00757 0.00000 0.00414 0.00414 2.09853 A2 2.09440 0.00341 0.00000 0.00187 0.00186 2.09626 A3 2.09440 -0.01098 0.00000 -0.00601 -0.00601 2.08838 A4 2.07862 0.02445 0.00000 0.01217 0.01210 2.09071 A5 2.12407 0.02456 0.00000 0.01222 0.01215 2.13623 A6 2.08050 -0.04901 0.00000 -0.02439 -0.02425 2.05624 A7 2.08061 0.02343 0.00000 0.01152 0.01170 2.09231 A8 2.07798 -0.01501 0.00000 -0.00747 -0.00781 2.07017 A9 2.12459 -0.00841 0.00000 -0.00406 -0.00389 2.12070 A10 2.09440 0.00167 0.00000 0.00091 0.00091 2.09531 A11 2.09440 0.00471 0.00000 0.00258 0.00258 2.09697 A12 2.09440 -0.00638 0.00000 -0.00349 -0.00349 2.09090 A13 2.07068 -0.02237 0.00000 -0.01091 -0.01149 2.05918 A14 2.10307 0.03803 0.00000 0.02064 0.02017 2.12324 A15 1.41175 0.09005 0.00000 0.05254 0.05241 1.46417 A16 2.10944 -0.01568 0.00000 -0.00975 -0.00996 2.09949 A17 1.94853 -0.01983 0.00000 -0.00988 -0.00948 1.93905 A18 1.36229 0.01054 0.00000 0.00822 0.00752 1.36981 A19 2.10398 0.05033 0.00000 0.02490 0.02492 2.12889 A20 2.06981 -0.02292 0.00000 -0.01125 -0.01136 2.05845 A21 1.46720 0.09231 0.00000 0.04845 0.04806 1.51527 A22 2.10940 -0.02740 0.00000 -0.01365 -0.01398 2.09542 A23 1.36073 -0.00818 0.00000 -0.00335 -0.00398 1.35675 A24 1.89193 -0.02795 0.00000 -0.01234 -0.01196 1.87997 A25 2.10080 -0.00253 0.00000 -0.00340 -0.00358 2.09722 A26 2.10573 0.00155 0.00000 0.00186 0.00194 2.10767 A27 2.07666 0.00098 0.00000 0.00154 0.00162 2.07828 A28 2.10005 -0.02179 0.00000 -0.01029 -0.01072 2.08933 A29 2.10635 0.01308 0.00000 0.00634 0.00656 2.11291 A30 2.07679 0.00871 0.00000 0.00395 0.00416 2.08095 A31 1.98973 -0.15338 0.00000 -0.06841 -0.06794 1.92180 A32 1.21380 0.28083 0.00000 0.15132 0.15177 1.36557 A33 2.10729 -0.08423 0.00000 -0.04036 -0.03732 2.06996 A34 1.84827 0.08545 0.00000 0.03457 0.03539 1.88366 D1 -3.14153 0.00860 0.00000 0.00592 0.00591 -3.13562 D2 -0.00002 0.01141 0.00000 0.00753 0.00754 0.00752 D3 0.00006 0.00068 0.00000 0.00060 0.00058 0.00064 D4 3.14157 0.00349 0.00000 0.00220 0.00222 -3.13939 D5 -0.00017 -0.01985 0.00000 -0.01359 -0.01343 -0.01360 D6 3.14150 -0.02273 0.00000 -0.01519 -0.01498 3.12652 D7 3.14150 -0.02260 0.00000 -0.01516 -0.01499 3.12651 D8 -0.00001 -0.02548 0.00000 -0.01675 -0.01654 -0.01655 D9 -0.00024 -0.01061 0.00000 -0.00646 -0.00640 -0.00663 D10 -3.14158 0.07318 0.00000 0.04751 0.04762 -3.09397 D11 1.91536 0.01328 0.00000 0.00945 0.00969 1.92505 D12 3.14128 -0.00779 0.00000 -0.00486 -0.00479 3.13648 D13 -0.00007 0.07600 0.00000 0.04912 0.04922 0.04915 D14 -1.22632 0.01610 0.00000 0.01106 0.01129 -1.21502 D15 -3.14138 -0.00177 0.00000 -0.00101 -0.00099 3.14082 D16 0.00021 -0.00320 0.00000 -0.00197 -0.00195 -0.00174 D17 0.00014 0.00120 0.00000 0.00063 0.00061 0.00074 D18 -3.14146 -0.00024 0.00000 -0.00033 -0.00036 3.14137 D19 0.00003 -0.03899 0.00000 -0.02442 -0.02439 -0.02436 D20 3.14156 0.01286 0.00000 0.00708 0.00709 -3.13453 D21 1.26109 -0.00352 0.00000 -0.00422 -0.00418 1.25691 D22 -3.14149 -0.04195 0.00000 -0.02606 -0.02596 3.11573 D23 0.00005 0.00990 0.00000 0.00544 0.00552 0.00556 D24 -1.88043 -0.00648 0.00000 -0.00586 -0.00576 -1.88618 D25 0.00015 -0.06212 0.00000 -0.04033 -0.04065 -0.04051 D26 3.14157 -0.06385 0.00000 -0.03981 -0.03986 3.10171 D27 -3.14120 0.02355 0.00000 0.01486 0.01459 -3.12661 D28 0.00023 0.02182 0.00000 0.01538 0.01538 0.01561 D29 1.25313 0.04035 0.00000 0.02152 0.02118 1.27431 D30 -1.88863 0.03862 0.00000 0.02204 0.02198 -1.86665 D31 1.12022 0.01208 0.00000 0.00471 0.00461 1.12483 D32 -0.89626 -0.01350 0.00000 -0.01181 -0.01031 -0.90657 D33 -3.11573 0.02028 0.00000 0.01184 0.01122 -3.10450 D34 1.15098 -0.00530 0.00000 -0.00468 -0.00369 1.14729 D35 -1.04411 0.00743 0.00000 0.00436 0.00326 -1.04085 D36 -3.06059 -0.01814 0.00000 -0.01216 -0.01166 -3.07225 D37 0.00005 0.05424 0.00000 0.03409 0.03435 0.03440 D38 3.14131 0.04801 0.00000 0.02822 0.02819 -3.11368 D39 -3.14149 0.00121 0.00000 0.00186 0.00222 -3.13927 D40 -0.00023 -0.00502 0.00000 -0.00401 -0.00394 -0.00417 D41 -1.31950 -0.03417 0.00000 -0.01351 -0.01282 -1.33232 D42 1.82176 -0.04040 0.00000 -0.01938 -0.01898 1.80278 D43 -1.03699 0.00915 0.00000 0.00638 0.00634 -1.03065 D44 1.10980 0.03471 0.00000 0.01796 0.01854 1.12834 D45 -3.09989 0.00533 0.00000 0.00342 0.00361 -3.09628 D46 -0.00014 -0.00343 0.00000 -0.00155 -0.00147 -0.00160 D47 -3.14156 -0.00173 0.00000 -0.00206 -0.00225 3.13937 D48 -3.14140 0.00269 0.00000 0.00423 0.00459 -3.13682 D49 0.00035 0.00440 0.00000 0.00372 0.00381 0.00416 D50 -0.05753 -0.02706 0.00000 -0.01312 -0.01250 -0.07003 D51 1.33200 0.20446 0.00000 0.12081 0.12120 1.45320 Item Value Threshold Converged? Maximum Force 0.451879 0.000450 NO RMS Force 0.072434 0.000300 NO Maximum Displacement 0.619633 0.001800 NO RMS Displacement 0.075322 0.001200 NO Predicted change in Energy=-2.357434D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559359 -0.978791 0.067236 2 6 0 -1.841509 0.260645 0.030163 3 6 0 -2.561679 1.500898 0.010154 4 6 0 -3.968877 1.494551 0.010423 5 1 0 0.173776 -0.633948 0.029892 6 1 0 -2.028682 -1.909154 0.087886 7 6 0 -0.383713 0.319435 0.009576 8 6 0 -1.814862 2.731539 -0.008007 9 1 0 -4.509090 2.418501 -0.003763 10 6 0 -0.420375 2.749908 0.022151 11 6 0 0.303609 1.541013 0.030130 12 1 0 -2.378513 3.676663 -0.016403 13 1 0 0.128977 3.701404 0.033855 14 1 0 1.402739 1.573394 0.051884 15 1 0 -3.629662 -0.979207 0.079364 16 1 0 -4.502496 0.566249 0.023916 17 16 0 -0.614521 0.875349 -1.622838 18 8 0 -1.412424 2.352714 -1.622232 19 8 0 -1.437251 -0.390308 -1.609633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432790 0.000000 3 C 2.480347 1.434319 0.000000 4 C 2.847348 2.459392 1.407212 0.000000 5 H 2.755057 2.204919 3.469967 4.657516 0.000000 6 H 1.071270 2.178622 3.452330 3.918618 2.545650 7 C 2.534197 1.459126 2.477779 3.772837 1.104603 8 C 3.785035 2.471333 1.439633 2.484000 3.909300 9 H 3.917663 3.431251 2.152812 1.070381 5.589974 10 C 4.298894 2.866377 2.478982 3.764030 3.435631 11 C 3.814102 2.498174 2.865638 4.272783 2.178833 12 H 4.659716 3.458283 2.183623 2.700294 5.009760 13 H 5.397452 3.965053 3.475977 4.654369 4.335585 14 H 4.712972 3.499846 3.965300 5.372354 2.526498 15 H 1.070372 2.176499 2.701166 2.497859 3.819397 16 H 2.482903 2.678486 2.154189 1.070830 4.827839 17 S 3.174364 2.148435 2.617136 3.781885 2.372953 18 O 3.907518 2.700237 2.170499 3.152373 3.763735 19 O 2.101745 1.809999 2.732162 3.547733 2.311452 6 7 8 9 10 6 H 0.000000 7 C 2.771041 0.000000 8 C 4.646606 2.804771 0.000000 9 H 4.988930 4.628714 2.712355 0.000000 10 C 4.929284 2.430782 1.394934 4.102206 0.000000 11 C 4.164921 1.401815 2.430376 4.892157 1.409129 12 H 5.597732 3.905237 1.100469 2.474366 2.166718 13 H 6.011387 3.420694 2.172763 4.812371 1.098757 14 H 4.889180 2.183028 3.420212 5.972187 2.169981 15 H 1.851489 3.496789 4.131679 3.510659 4.920275 16 H 3.500210 4.126197 3.451504 1.852471 4.629480 17 S 3.560883 1.739853 2.737506 4.491146 2.501531 18 O 4.633336 2.802725 1.706220 3.494726 1.961102 19 O 2.353349 2.058037 3.528984 4.461437 3.682081 11 12 13 14 15 11 C 0.000000 12 H 3.428840 0.000000 13 H 2.167441 2.508116 0.000000 14 H 1.099822 4.327386 2.480166 0.000000 15 H 4.671676 4.821998 6.003129 5.642835 0.000000 16 H 4.903963 3.766643 5.592838 5.990570 1.775767 17 S 2.004588 3.679628 3.359167 2.713171 3.927843 18 O 2.516730 2.294527 2.633914 3.366771 4.348939 19 O 3.073990 4.468177 4.679341 3.831750 2.829520 16 17 18 19 16 H 0.000000 17 S 4.233639 0.000000 18 O 3.930624 1.679064 0.000000 19 O 3.602668 1.509618 2.743164 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 2.197990 -0.870479 -0.576531 2 6 0 0.889125 -0.287590 -0.576568 3 6 0 0.721992 1.088728 -0.209028 4 6 0 1.841133 1.855229 0.165467 5 1 0 -0.178016 -2.104191 -1.226829 6 1 0 2.331741 -1.896219 -0.855077 7 6 0 -0.304113 -1.045352 -0.938547 8 6 0 -0.601910 1.653620 -0.235972 9 1 0 1.719666 2.882763 0.439575 10 6 0 -1.713743 0.911503 -0.634633 11 6 0 -1.569941 -0.445065 -0.987746 12 1 0 -0.716519 2.712341 0.041525 13 1 0 -2.711412 1.370288 -0.672575 14 1 0 -2.457184 -1.016278 -1.297788 15 1 0 3.048293 -0.280899 -0.302530 16 1 0 2.816196 1.412770 0.178057 17 16 0 -0.684502 -0.897748 0.752785 18 8 0 -0.927602 0.715135 1.151240 19 8 0 0.719611 -1.450156 0.800314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6247414 1.4356845 1.0481761 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 367.8483165150 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.022311 0.010420 0.022035 Ang= -3.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261337212070 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 1.0075 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 0.027743111 0.047498323 0.029005102 2 6 -0.088116928 -0.097224811 0.103935915 3 6 -0.119123153 -0.006322916 0.043764027 4 6 0.067693365 0.011570335 0.001807569 5 1 0.001657818 -0.004401018 0.015956446 6 1 -0.002330014 -0.001729791 0.000408173 7 6 0.047191341 -0.028787745 0.079700159 8 6 -0.030089046 0.013378193 -0.070540705 9 1 -0.005104394 -0.000883460 -0.000019433 10 6 0.103321810 -0.007413581 0.064246014 11 6 0.051526676 0.103186821 0.091931836 12 1 0.000368676 -0.000053077 0.000613806 13 1 -0.003155666 -0.003011828 -0.002914673 14 1 -0.003403116 -0.000750261 0.002121768 15 1 -0.000811300 -0.004512536 -0.001706721 16 1 -0.006075120 -0.000286330 -0.002074639 17 16 0.000966936 -0.009585498 -0.212010610 18 8 -0.023800559 0.007388205 -0.014049263 19 8 -0.018460438 -0.018059023 -0.130174771 ------------------------------------------------------------------- Cartesian Forces: Max 0.212010610 RMS 0.054406914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.294887160 RMS 0.047371052 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-01 DEPred=-2.36D-01 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0385D+00 Trust test= 8.73D-01 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11812164 RMS(Int)= 0.02197131 Iteration 2 RMS(Cart)= 0.04387617 RMS(Int)= 0.00297261 Iteration 3 RMS(Cart)= 0.00147616 RMS(Int)= 0.00263572 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00263572 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00263572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70758 -0.04730 0.04074 0.00000 0.04074 2.74832 R2 2.02441 0.00036 0.00480 0.00000 0.00480 2.02921 R3 2.02271 0.00079 0.00141 0.00000 0.00141 2.02412 R4 2.71047 0.03440 0.05840 0.00000 0.05661 2.76708 R5 2.75735 0.08447 0.14019 0.00000 0.14069 2.89804 R6 2.65925 -0.05656 -0.05483 0.00000 -0.05483 2.60442 R7 2.72051 0.04495 0.06633 0.00000 0.06419 2.78470 R8 2.02273 0.00181 0.00144 0.00000 0.00144 2.02417 R9 2.02358 0.00325 0.00314 0.00000 0.00314 2.02671 R10 2.08740 0.00493 0.01624 0.00000 0.01624 2.10364 R11 2.64905 0.08940 0.10913 0.00000 0.10731 2.75636 R12 3.28785 0.29489 0.36737 0.00000 0.36789 3.65574 R13 2.63604 0.08333 0.08343 0.00000 0.08316 2.71920 R14 2.07958 -0.00024 0.00045 0.00000 0.00045 2.08004 R15 3.22429 0.04507 0.08434 0.00000 0.08604 3.31033 R16 2.66287 -0.04289 -0.02682 0.00000 -0.02896 2.63391 R17 2.07635 -0.00422 -0.00456 0.00000 -0.00456 2.07179 R18 2.07836 -0.00338 -0.00047 0.00000 -0.00047 2.07789 R19 3.17297 0.02912 0.03426 0.00000 0.03838 3.21135 R20 2.85277 0.02406 0.09361 0.00000 0.09361 2.94637 A1 2.09853 0.00089 0.00827 0.00000 0.00825 2.10678 A2 2.09626 0.00408 0.00373 0.00000 0.00370 2.09996 A3 2.08838 -0.00496 -0.01202 0.00000 -0.01205 2.07634 A4 2.09071 0.01347 0.02420 0.00000 0.02379 2.11451 A5 2.13623 0.00860 0.02431 0.00000 0.02392 2.16015 A6 2.05624 -0.02208 -0.04851 0.00000 -0.04772 2.00852 A7 2.09231 0.02174 0.02339 0.00000 0.02428 2.11659 A8 2.07017 -0.01586 -0.01562 0.00000 -0.01742 2.05276 A9 2.12070 -0.00588 -0.00778 0.00000 -0.00687 2.11383 A10 2.09531 0.00308 0.00183 0.00000 0.00183 2.09714 A11 2.09697 0.00366 0.00515 0.00000 0.00515 2.10213 A12 2.09090 -0.00674 -0.00698 0.00000 -0.00699 2.08392 A13 2.05918 -0.01099 -0.02299 0.00000 -0.02635 2.03283 A14 2.12324 0.02143 0.04034 0.00000 0.03732 2.16055 A15 1.46417 0.05747 0.10483 0.00000 0.10366 1.56783 A16 2.09949 -0.01355 -0.01992 0.00000 -0.02086 2.07863 A17 1.93905 -0.01911 -0.01896 0.00000 -0.01598 1.92307 A18 1.36981 0.02137 0.01505 0.00000 0.01027 1.38008 A19 2.12889 0.03025 0.04983 0.00000 0.04959 2.17849 A20 2.05845 -0.01336 -0.02272 0.00000 -0.02322 2.03523 A21 1.51527 0.05462 0.09613 0.00000 0.09398 1.60924 A22 2.09542 -0.01797 -0.02797 0.00000 -0.02967 2.06575 A23 1.35675 0.00229 -0.00795 0.00000 -0.01154 1.34521 A24 1.87997 -0.01734 -0.02391 0.00000 -0.02202 1.85795 A25 2.09722 -0.00465 -0.00716 0.00000 -0.00807 2.08915 A26 2.10767 0.00102 0.00388 0.00000 0.00430 2.11197 A27 2.07828 0.00358 0.00325 0.00000 0.00361 2.08189 A28 2.08933 -0.01235 -0.02144 0.00000 -0.02389 2.06544 A29 2.11291 0.00551 0.01311 0.00000 0.01433 2.12724 A30 2.08095 0.00684 0.00833 0.00000 0.00955 2.09050 A31 1.92180 -0.11212 -0.13587 0.00000 -0.13136 1.79044 A32 1.36557 0.19452 0.30354 0.00000 0.30487 1.67044 A33 2.06996 -0.02940 -0.07464 0.00000 -0.05716 2.01281 A34 1.88366 0.06578 0.07077 0.00000 0.07418 1.95784 D1 -3.13562 -0.00220 0.01181 0.00000 0.01168 -3.12395 D2 0.00752 0.00279 0.01508 0.00000 0.01522 0.02274 D3 0.00064 -0.00089 0.00116 0.00000 0.00103 0.00167 D4 -3.13939 0.00410 0.00443 0.00000 0.00457 -3.13482 D5 -0.01360 -0.01270 -0.02686 0.00000 -0.02566 -0.03926 D6 3.12652 -0.01240 -0.02996 0.00000 -0.02843 3.09809 D7 3.12651 -0.01744 -0.02998 0.00000 -0.02886 3.09765 D8 -0.01655 -0.01713 -0.03308 0.00000 -0.03162 -0.04818 D9 -0.00663 -0.00939 -0.01280 0.00000 -0.01205 -0.01868 D10 -3.09397 0.05674 0.09523 0.00000 0.09563 -2.99834 D11 1.92505 -0.00173 0.01938 0.00000 0.02116 1.94621 D12 3.13648 -0.00453 -0.00959 0.00000 -0.00876 3.12772 D13 0.04915 0.06161 0.09844 0.00000 0.09892 0.14807 D14 -1.21502 0.00313 0.02259 0.00000 0.02445 -1.19057 D15 3.14082 0.00018 -0.00198 0.00000 -0.00182 3.13900 D16 -0.00174 -0.00166 -0.00390 0.00000 -0.00374 -0.00548 D17 0.00074 -0.00013 0.00121 0.00000 0.00105 0.00180 D18 3.14137 -0.00197 -0.00071 0.00000 -0.00087 3.14050 D19 -0.02436 -0.03362 -0.04878 0.00000 -0.04880 -0.07316 D20 -3.13453 0.00645 0.01419 0.00000 0.01429 -3.12024 D21 1.25691 -0.00176 -0.00837 0.00000 -0.00773 1.24918 D22 3.11573 -0.03329 -0.05193 0.00000 -0.05153 3.06420 D23 0.00556 0.00679 0.01103 0.00000 0.01156 0.01712 D24 -1.88618 -0.00142 -0.01152 0.00000 -0.01046 -1.89664 D25 -0.04051 -0.05457 -0.08131 0.00000 -0.08291 -0.12342 D26 3.10171 -0.04937 -0.07972 0.00000 -0.07963 3.02208 D27 -3.12661 0.01296 0.02918 0.00000 0.02753 -3.09908 D28 0.01561 0.01816 0.03077 0.00000 0.03081 0.04642 D29 1.27431 0.02304 0.04236 0.00000 0.03984 1.31416 D30 -1.86665 0.02824 0.04395 0.00000 0.04312 -1.82353 D31 1.12483 0.00630 0.00922 0.00000 0.00849 1.13331 D32 -0.90657 -0.02746 -0.02062 0.00000 -0.01206 -0.91862 D33 -3.10450 0.01475 0.02245 0.00000 0.01908 -3.08542 D34 1.14729 -0.01902 -0.00739 0.00000 -0.00146 1.14583 D35 -1.04085 0.00770 0.00651 0.00000 0.00051 -1.04035 D36 -3.07225 -0.02606 -0.02332 0.00000 -0.02004 -3.09228 D37 0.03440 0.04289 0.06870 0.00000 0.07028 0.10468 D38 -3.11368 0.03561 0.05638 0.00000 0.05639 -3.05730 D39 -3.13927 0.00209 0.00443 0.00000 0.00632 -3.13295 D40 -0.00417 -0.00519 -0.00789 0.00000 -0.00757 -0.01174 D41 -1.33232 -0.01524 -0.02564 0.00000 -0.02199 -1.35432 D42 1.80278 -0.02252 -0.03796 0.00000 -0.03589 1.76690 D43 -1.03065 0.00766 0.01268 0.00000 0.01263 -1.01802 D44 1.12834 0.02249 0.03708 0.00000 0.04000 1.16834 D45 -3.09628 0.00547 0.00721 0.00000 0.00824 -3.08804 D46 -0.00160 0.00200 -0.00293 0.00000 -0.00242 -0.00402 D47 3.13937 -0.00311 -0.00450 0.00000 -0.00563 3.13375 D48 -3.13682 0.00916 0.00918 0.00000 0.01123 -3.12559 D49 0.00416 0.00406 0.00761 0.00000 0.00802 0.01218 D50 -0.07003 -0.01761 -0.02501 0.00000 -0.02182 -0.09185 D51 1.45320 0.14439 0.24240 0.00000 0.24593 1.69913 Item Value Threshold Converged? Maximum Force 0.294887 0.000450 NO RMS Force 0.047371 0.000300 NO Maximum Displacement 1.286175 0.001800 NO RMS Displacement 0.155862 0.001200 NO Predicted change in Energy=-1.456486D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612834 -1.061697 0.213113 2 6 0 -1.902323 0.202003 0.097530 3 6 0 -2.624725 1.474038 0.032979 4 6 0 -4.002306 1.515250 0.033292 5 1 0 0.198383 -0.634685 0.088643 6 1 0 -2.075412 -1.989207 0.276140 7 6 0 -0.374709 0.317713 0.027736 8 6 0 -1.825932 2.710908 -0.026912 9 1 0 -4.512528 2.455974 -0.012086 10 6 0 -0.390687 2.767032 0.059507 11 6 0 0.346354 1.584319 0.085139 12 1 0 -2.385519 3.658370 -0.053994 13 1 0 0.136330 3.728018 0.086604 14 1 0 1.443584 1.625824 0.143681 15 1 0 -3.683132 -1.078716 0.251334 16 1 0 -4.573082 0.608271 0.076173 17 16 0 -0.508618 0.899636 -1.812334 18 8 0 -1.321286 2.385534 -1.672543 19 8 0 -1.385471 -0.297731 -2.290247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454347 0.000000 3 C 2.542153 1.464276 0.000000 4 C 2.933193 2.477634 1.378197 0.000000 5 H 2.846185 2.261214 3.524166 4.719223 0.000000 6 H 1.073811 2.205281 3.514959 4.006634 2.653305 7 C 2.635591 1.533578 2.529760 3.820154 1.113196 8 C 3.861265 2.513150 1.473602 2.483913 3.912057 9 H 4.004193 3.450445 2.128386 1.071143 5.635157 10 C 4.429525 2.977559 2.581368 3.822491 3.452467 11 C 3.971722 2.639602 2.973583 4.349518 2.223935 12 H 4.733081 3.493267 2.199112 2.685998 5.012706 13 H 5.524063 4.072960 3.564649 4.693345 4.363145 14 H 4.866427 3.636548 4.072644 5.448131 2.581367 15 H 1.071116 2.198905 2.772086 2.622609 3.910216 16 H 2.578783 2.701568 2.132491 1.072490 4.930717 17 S 3.518094 2.465093 2.865837 3.998896 2.543168 18 O 4.136085 2.870291 2.332076 3.294713 3.812203 19 O 2.890826 2.493663 3.173688 3.941264 2.877716 6 7 8 9 10 6 H 0.000000 7 C 2.876800 0.000000 8 C 4.716478 2.799360 0.000000 9 H 5.077621 4.657820 2.698704 0.000000 10 C 5.050449 2.449577 1.438940 4.134181 0.000000 11 C 4.321056 1.458602 2.449610 4.937405 1.393807 12 H 5.665712 3.900003 1.100707 2.443702 2.187858 13 H 6.133057 3.448885 2.213114 4.820759 1.096346 14 H 5.046715 2.242942 3.449094 6.015703 2.161942 15 H 1.847802 3.598009 4.229404 3.640237 5.066238 16 H 3.609049 4.208694 3.461003 1.850800 4.706693 17 S 3.893839 1.934535 2.864219 4.657722 2.646670 18 O 4.848137 2.839514 1.751752 3.598069 2.002885 19 O 3.150151 2.602587 3.790593 4.748831 3.987946 11 12 13 14 15 11 C 0.000000 12 H 3.432809 0.000000 13 H 2.153963 2.526725 0.000000 14 H 1.099574 4.339626 2.476165 0.000000 15 H 4.832819 4.921079 6.141671 5.797357 0.000000 16 H 5.015337 3.755727 5.649026 6.102479 1.915364 17 S 2.190929 3.771622 3.467228 2.857348 4.272019 18 O 2.551943 2.317845 2.649812 3.394162 4.613096 19 O 3.490529 4.653135 4.916498 4.198526 3.514089 16 17 18 19 16 H 0.000000 17 S 4.491239 0.000000 18 O 4.097664 1.699372 0.000000 19 O 4.072058 1.559153 2.754195 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 2.214056 -1.128107 -0.791660 2 6 0 1.003962 -0.329298 -0.678971 3 6 0 1.024507 0.991954 -0.048118 4 6 0 2.179927 1.504638 0.501054 5 1 0 -0.408236 -1.780455 -1.685416 6 1 0 2.194100 -2.089256 -1.270059 7 6 0 -0.368648 -0.784736 -1.189247 8 6 0 -0.234228 1.757845 -0.025792 9 1 0 2.175255 2.474319 0.956074 10 6 0 -1.460634 1.341311 -0.652668 11 6 0 -1.544337 0.077384 -1.234202 12 1 0 -0.195162 2.757242 0.433811 13 1 0 -2.339798 1.996226 -0.664247 14 1 0 -2.483219 -0.245062 -1.707056 15 1 0 3.143866 -0.757848 -0.410018 16 1 0 3.089916 0.937452 0.479738 17 16 0 -0.994841 -0.923085 0.635902 18 8 0 -0.941790 0.689698 1.168801 19 8 0 0.173428 -1.828349 1.132495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4132492 1.2481760 0.9679418 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 355.1577787922 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992621 -0.064938 0.039137 0.094628 Ang= -13.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102236977165 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0030 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 0.063722088 0.093210379 -0.004044887 2 6 -0.021660444 -0.085343127 0.037183444 3 6 -0.045103151 -0.008490214 0.024489973 4 6 0.047479751 0.005519159 0.001024880 5 1 -0.006979613 0.008230482 0.007499687 6 1 -0.001696086 0.001636964 -0.001368789 7 6 -0.019052538 -0.001562455 -0.025652467 8 6 0.003518528 -0.008463656 -0.075371726 9 1 -0.006827978 0.000015719 -0.000103249 10 6 0.049873152 -0.018908090 0.051072803 11 6 -0.003524450 0.035244588 0.060614725 12 1 0.001559109 -0.001908897 -0.000916547 13 1 -0.005735289 -0.002004089 -0.002428548 14 1 -0.007463319 -0.004881865 0.000753534 15 1 0.000625311 -0.001682067 -0.002199768 16 1 -0.006336131 -0.000070479 -0.001838295 17 16 -0.059186184 -0.054931929 -0.081119385 18 8 -0.017658463 -0.009181268 0.007550596 19 8 0.034445706 0.053570845 0.004854020 ------------------------------------------------------------------- Cartesian Forces: Max 0.093210379 RMS 0.033008441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112165443 RMS 0.018634309 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01771 0.01797 0.01799 0.01801 0.01801 Eigenvalues --- 0.01810 0.01823 0.02165 0.02306 0.02328 Eigenvalues --- 0.03069 0.04104 0.04365 0.04570 0.07638 Eigenvalues --- 0.09709 0.11181 0.12941 0.15409 0.15787 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.19600 0.19657 0.21211 0.23691 Eigenvalues --- 0.24939 0.25056 0.33637 0.33643 0.33670 Eigenvalues --- 0.33687 0.33779 0.36129 0.37221 0.37230 Eigenvalues --- 0.37230 0.37231 0.38295 0.40612 0.41851 Eigenvalues --- 0.42189 0.42340 0.45851 0.48107 0.65053 Eigenvalues --- 0.80673 RFO step: Lambda=-1.12480966D-01 EMin= 1.77126014D-02 Quartic linear search produced a step of 0.33023. Iteration 1 RMS(Cart)= 0.11119508 RMS(Int)= 0.00544015 Iteration 2 RMS(Cart)= 0.00754075 RMS(Int)= 0.00204193 Iteration 3 RMS(Cart)= 0.00001870 RMS(Int)= 0.00204186 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00204186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74832 -0.11217 0.01345 -0.23784 -0.22439 2.52393 R2 2.02921 -0.00234 0.00159 -0.00539 -0.00380 2.02540 R3 2.02412 -0.00068 0.00046 -0.00197 -0.00151 2.02261 R4 2.76708 -0.00466 0.01869 -0.01362 0.00427 2.77135 R5 2.89804 -0.03441 0.04646 -0.10408 -0.05731 2.84073 R6 2.60442 -0.03414 -0.01811 -0.06298 -0.08109 2.52332 R7 2.78470 -0.00041 0.02120 -0.00525 0.01489 2.79959 R8 2.02417 0.00327 0.00048 0.00798 0.00845 2.03262 R9 2.02671 0.00336 0.00104 0.00772 0.00876 2.03547 R10 2.10364 -0.01022 0.00536 -0.02879 -0.02343 2.08021 R11 2.75636 0.00775 0.03544 -0.00992 0.02564 2.78199 R12 3.65574 0.06329 0.12149 0.06727 0.18835 3.84409 R13 2.71920 0.02750 0.02746 0.03415 0.06247 2.78167 R14 2.08004 -0.00241 0.00015 -0.00671 -0.00656 2.07348 R15 3.31033 -0.00500 0.02841 -0.04077 -0.01215 3.29819 R16 2.63391 -0.03532 -0.00956 -0.06883 -0.07735 2.55656 R17 2.07179 -0.00457 -0.00150 -0.01155 -0.01306 2.05874 R18 2.07789 -0.00759 -0.00015 -0.01981 -0.01997 2.05793 R19 3.21135 -0.00724 0.01267 -0.03033 -0.01770 3.19365 R20 2.94637 -0.06200 0.03091 -0.08261 -0.05170 2.89467 A1 2.10678 -0.00024 0.00272 0.00125 0.00393 2.11071 A2 2.09996 0.00169 0.00122 0.00516 0.00634 2.10631 A3 2.07634 -0.00141 -0.00398 -0.00615 -0.01017 2.06617 A4 2.11451 0.01015 0.00786 0.03889 0.04745 2.16196 A5 2.16015 -0.01641 0.00790 -0.05216 -0.04337 2.11677 A6 2.00852 0.00624 -0.01576 0.01314 -0.00469 2.00383 A7 2.11659 0.01412 0.00802 0.03867 0.04827 2.16486 A8 2.05276 -0.01248 -0.00575 -0.03382 -0.04297 2.00978 A9 2.11383 -0.00164 -0.00227 -0.00475 -0.00551 2.10832 A10 2.09714 0.00446 0.00060 0.01863 0.01920 2.11634 A11 2.10213 0.00321 0.00170 0.01338 0.01506 2.11718 A12 2.08392 -0.00767 -0.00231 -0.03205 -0.03438 2.04953 A13 2.03283 -0.00543 -0.00870 -0.02588 -0.03829 1.99455 A14 2.16055 0.00734 0.01232 0.01487 0.01682 2.17737 A15 1.56783 -0.01001 0.03423 -0.04310 -0.00972 1.55811 A16 2.07863 -0.00556 -0.00689 -0.01294 -0.02575 2.05288 A17 1.92307 -0.00297 -0.00528 0.00629 0.00124 1.92431 A18 1.38008 0.03693 0.00339 0.18711 0.18762 1.56770 A19 2.17849 0.00152 0.01638 -0.00112 0.00774 2.18623 A20 2.03523 -0.00043 -0.00767 -0.00308 -0.01293 2.02229 A21 1.60924 -0.00842 0.03103 -0.03162 -0.00131 1.60793 A22 2.06575 -0.00276 -0.00980 -0.00694 -0.01825 2.04750 A23 1.34521 0.03440 -0.00381 0.17973 0.17411 1.51932 A24 1.85795 -0.00887 -0.00727 -0.03404 -0.04127 1.81669 A25 2.08915 -0.00497 -0.00267 -0.01407 -0.01970 2.06945 A26 2.11197 -0.00180 0.00142 -0.01211 -0.01012 2.10184 A27 2.08189 0.00663 0.00119 0.02513 0.02683 2.10873 A28 2.06544 -0.00220 -0.00789 -0.00940 -0.02102 2.04442 A29 2.12724 -0.00366 0.00473 -0.01634 -0.01076 2.11648 A30 2.09050 0.00583 0.00315 0.02550 0.02939 2.11989 A31 1.79044 -0.02508 -0.04338 -0.03183 -0.07513 1.71530 A32 1.67044 0.02839 0.10068 0.04045 0.14092 1.81136 A33 2.01281 0.00052 -0.01887 -0.01709 -0.02762 1.98519 A34 1.95784 0.01261 0.02450 0.00476 0.02923 1.98707 D1 -3.12395 -0.00281 0.00386 -0.01744 -0.01352 -3.13747 D2 0.02274 0.00058 0.00503 0.01642 0.02138 0.04412 D3 0.00167 0.00032 0.00034 0.00179 0.00219 0.00386 D4 -3.13482 0.00371 0.00151 0.03565 0.03709 -3.09773 D5 -0.03926 -0.00030 -0.00848 -0.00093 -0.00770 -0.04696 D6 3.09809 0.00191 -0.00939 0.02619 0.01906 3.11715 D7 3.09765 -0.00348 -0.00953 -0.03220 -0.04068 3.05697 D8 -0.04818 -0.00127 -0.01044 -0.00508 -0.01393 -0.06210 D9 -0.01868 -0.00397 -0.00398 -0.03684 -0.03928 -0.05796 D10 -2.99834 0.02293 0.03158 0.13692 0.16963 -2.82870 D11 1.94621 -0.01383 0.00699 -0.05817 -0.04995 1.89626 D12 3.12772 -0.00079 -0.00289 -0.00493 -0.00750 3.12022 D13 0.14807 0.02611 0.03267 0.16883 0.20141 0.34948 D14 -1.19057 -0.01065 0.00808 -0.02626 -0.01818 -1.20875 D15 3.13900 0.00122 -0.00060 0.01451 0.01445 -3.12973 D16 -0.00548 -0.00048 -0.00124 0.00021 -0.00049 -0.00597 D17 0.00180 -0.00104 0.00035 -0.01348 -0.01367 -0.01187 D18 3.14050 -0.00274 -0.00029 -0.02779 -0.02861 3.11189 D19 -0.07316 -0.02236 -0.01611 -0.15279 -0.16782 -0.24099 D20 -3.12024 -0.00116 0.00472 -0.01145 -0.00624 -3.12648 D21 1.24918 0.01364 -0.00255 0.04528 0.04382 1.29301 D22 3.06420 -0.02011 -0.01702 -0.12561 -0.14187 2.92233 D23 0.01712 0.00109 0.00382 0.01573 0.01971 0.03684 D24 -1.89664 0.01589 -0.00345 0.07246 0.06978 -1.82686 D25 -0.12342 -0.02639 -0.02738 -0.17524 -0.20263 -0.32605 D26 3.02208 -0.01624 -0.02630 -0.10595 -0.13331 2.88877 D27 -3.09908 0.00112 0.00909 0.00383 0.01351 -3.08557 D28 0.04642 0.01127 0.01017 0.07313 0.08283 0.12926 D29 1.31416 -0.01496 0.01316 -0.10159 -0.08699 1.22716 D30 -1.82353 -0.00481 0.01424 -0.03229 -0.01767 -1.84120 D31 1.13331 0.01071 0.00280 0.04223 0.04656 1.17988 D32 -0.91862 0.00729 -0.00398 0.05517 0.05574 -0.86289 D33 -3.08542 0.00009 0.00630 -0.00251 0.00143 -3.08399 D34 1.14583 -0.00333 -0.00048 0.01044 0.01061 1.15644 D35 -1.04035 0.00584 0.00017 0.04230 0.04274 -0.99761 D36 -3.09228 0.00242 -0.00662 0.05525 0.05192 -3.04037 D37 0.10468 0.02262 0.02321 0.15251 0.17498 0.27965 D38 -3.05730 0.01400 0.01862 0.09244 0.11064 -2.94666 D39 -3.13295 0.00120 0.00209 0.00911 0.01159 -3.12136 D40 -0.01174 -0.00742 -0.00250 -0.05096 -0.05275 -0.06449 D41 -1.35432 0.00871 -0.00726 0.06148 0.05408 -1.30024 D42 1.76690 0.00009 -0.01185 0.00142 -0.01027 1.75663 D43 -1.01802 -0.00277 0.00417 -0.00834 -0.00631 -1.02434 D44 1.16834 -0.00302 0.01321 -0.02218 -0.00736 1.16098 D45 -3.08804 0.00251 0.00272 0.01320 0.01550 -3.07254 D46 -0.00402 0.00176 -0.00080 0.01314 0.01181 0.00779 D47 3.13375 -0.00819 -0.00186 -0.05475 -0.05775 3.07599 D48 -3.12559 0.01032 0.00371 0.07260 0.07685 -3.04874 D49 0.01218 0.00037 0.00265 0.00471 0.00729 0.01947 D50 -0.09185 -0.00352 -0.00721 -0.01642 -0.02184 -0.11369 D51 1.69913 0.01606 0.08121 0.00759 0.09114 1.79026 Item Value Threshold Converged? Maximum Force 0.112165 0.000450 NO RMS Force 0.018634 0.000300 NO Maximum Displacement 0.416760 0.001800 NO RMS Displacement 0.111398 0.001200 NO Predicted change in Energy=-6.751649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481033 -0.998708 0.255778 2 6 0 -1.903442 0.197530 0.117040 3 6 0 -2.646737 1.458516 0.026788 4 6 0 -3.979411 1.541834 0.021750 5 1 0 0.138914 -0.614761 0.080700 6 1 0 -1.891092 -1.891170 0.320820 7 6 0 -0.411768 0.334120 -0.009499 8 6 0 -1.810185 2.675447 -0.091708 9 1 0 -4.478975 2.491126 -0.057169 10 6 0 -0.361541 2.738820 0.161636 11 6 0 0.338232 1.581950 0.208896 12 1 0 -2.354042 3.626915 -0.145177 13 1 0 0.145235 3.700862 0.228899 14 1 0 1.420147 1.576784 0.332877 15 1 0 -3.546454 -1.088371 0.304932 16 1 0 -4.595522 0.660246 0.080159 17 16 0 -0.649112 0.827112 -1.968737 18 8 0 -1.412737 2.319307 -1.753441 19 8 0 -1.574389 -0.266705 -2.510787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335606 0.000000 3 C 2.473427 1.466533 0.000000 4 C 2.958759 2.475052 1.335286 0.000000 5 H 2.653712 2.198262 3.472929 4.649191 0.000000 6 H 1.071797 2.098653 3.446426 4.029396 2.409938 7 C 2.475613 1.503250 2.502133 3.766647 1.100800 8 C 3.751026 2.488443 1.481479 2.450203 3.828078 9 H 4.033441 3.453158 2.104858 1.075615 5.566905 10 C 4.297699 2.972811 2.622877 3.813309 3.391682 11 C 3.822335 2.636316 2.993065 4.321883 2.209457 12 H 4.644704 3.468787 2.194811 2.649010 4.925207 13 H 5.383675 4.059917 3.586651 4.660152 4.318171 14 H 4.675287 3.604882 4.080101 5.408628 2.551083 15 H 1.070317 2.094834 2.715417 2.680601 3.722435 16 H 2.693332 2.731805 2.106620 1.077126 4.903114 17 S 3.411454 2.513998 2.893319 3.945093 2.626818 18 O 4.023361 2.870789 2.330865 3.216144 3.792156 19 O 3.001952 2.688730 3.250478 3.933025 3.126077 6 7 8 9 10 6 H 0.000000 7 C 2.692476 0.000000 8 C 4.585926 2.728396 0.000000 9 H 5.103384 4.604033 2.675370 0.000000 10 C 4.878696 2.411305 1.471995 4.130676 0.000000 11 C 4.128556 1.472167 2.429361 4.909468 1.352872 12 H 5.557044 3.825354 1.097237 2.411037 2.202932 13 H 5.951966 3.420824 2.231128 4.788383 1.089436 14 H 4.794910 2.239944 3.438369 5.982291 2.134025 15 H 1.839827 3.456675 4.163926 3.716653 4.981124 16 H 3.725800 4.197404 3.442191 1.839718 4.717383 17 S 3.764790 2.034204 2.878832 4.592481 2.876771 18 O 4.717997 2.825640 1.745324 3.508372 2.224528 19 O 3.279815 2.822963 3.816255 4.697073 4.200717 11 12 13 14 15 11 C 0.000000 12 H 3.399351 0.000000 13 H 2.127777 2.528198 0.000000 14 H 1.089008 4.321583 2.479500 0.000000 15 H 4.714936 4.884502 6.047404 5.636574 0.000000 16 H 5.020761 3.725068 5.634025 6.090336 2.051519 17 S 2.507332 3.751140 3.703920 3.184536 4.151294 18 O 2.731365 2.276490 2.875003 3.595733 4.516848 19 O 3.804250 4.622147 5.119040 4.522403 3.534466 16 17 18 19 16 H 0.000000 17 S 4.449716 0.000000 18 O 4.030470 1.690006 0.000000 19 O 4.086500 1.531794 2.699474 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 2.055787 -0.894070 -1.106487 2 6 0 0.973641 -0.173343 -0.800946 3 6 0 1.000208 1.019957 0.051140 4 6 0 2.097805 1.483729 0.653787 5 1 0 -0.400221 -1.458541 -1.938101 6 1 0 1.982735 -1.757164 -1.737741 7 6 0 -0.392826 -0.574550 -1.282154 8 6 0 -0.307869 1.690130 0.237105 9 1 0 2.064018 2.358495 1.278760 10 6 0 -1.514541 1.436557 -0.566893 11 6 0 -1.562477 0.318309 -1.326820 12 1 0 -0.298898 2.592898 0.860690 13 1 0 -2.379006 2.094749 -0.487191 14 1 0 -2.454531 0.053330 -1.892475 15 1 0 3.018447 -0.622173 -0.725784 16 1 0 3.047602 0.987258 0.546069 17 16 0 -0.878627 -1.105383 0.620527 18 8 0 -0.870708 0.436284 1.312857 19 8 0 0.293149 -1.986663 1.064012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3101442 1.2398641 0.9975843 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 354.0023231626 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997452 -0.066929 -0.018871 -0.015931 Ang= -8.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.324953635723E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0009 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 0.003657493 0.002048654 0.003356205 2 6 0.021454818 0.003792014 0.019933333 3 6 0.002898575 0.003430163 0.020650612 4 6 -0.000830182 0.002231528 0.000675809 5 1 -0.000612134 0.004249309 0.003022387 6 1 -0.002692658 -0.007448588 0.000133604 7 6 0.002949754 0.010686888 -0.038138242 8 6 0.026011030 -0.005602830 -0.072995578 9 1 -0.006520605 0.000301885 0.000188852 10 6 -0.003050901 0.001923690 0.025367375 11 6 -0.012554071 -0.012305652 0.019296109 12 1 0.002056052 -0.000185589 -0.001885989 13 1 -0.005618175 0.001047007 0.000041672 14 1 -0.002030687 -0.005156583 0.000745937 15 1 -0.005336101 -0.007207265 -0.000381933 16 1 -0.005871223 0.000184145 -0.001114226 17 16 -0.047248339 -0.021161216 -0.024849125 18 8 -0.001845156 -0.012156390 0.026813960 19 8 0.035182509 0.041328830 0.019139238 ------------------------------------------------------------------- Cartesian Forces: Max 0.072995578 RMS 0.017822869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057536584 RMS 0.008529019 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.97D-02 DEPred=-6.75D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-01 DXNew= 8.4853D-01 2.1363D+00 Trust test= 1.03D+00 RLast= 7.12D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01748 0.01797 0.01798 0.01801 0.01803 Eigenvalues --- 0.01812 0.01826 0.02162 0.02311 0.02383 Eigenvalues --- 0.03064 0.04220 0.04556 0.04845 0.07308 Eigenvalues --- 0.09560 0.11000 0.12290 0.14952 0.15461 Eigenvalues --- 0.15922 0.15980 0.15999 0.16000 0.16003 Eigenvalues --- 0.17296 0.19049 0.19483 0.20955 0.23184 Eigenvalues --- 0.24894 0.25028 0.32770 0.33645 0.33673 Eigenvalues --- 0.33688 0.34119 0.35979 0.36637 0.37230 Eigenvalues --- 0.37230 0.37236 0.37613 0.39656 0.42148 Eigenvalues --- 0.42248 0.44318 0.45726 0.50962 0.67005 Eigenvalues --- 0.79898 RFO step: Lambda=-3.67749483D-02 EMin= 1.74815944D-02 Quartic linear search produced a step of 0.27323. Iteration 1 RMS(Cart)= 0.07279359 RMS(Int)= 0.00579858 Iteration 2 RMS(Cart)= 0.00682614 RMS(Int)= 0.00289931 Iteration 3 RMS(Cart)= 0.00004528 RMS(Int)= 0.00289912 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00289912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52393 0.01350 -0.06131 0.05854 -0.00277 2.52115 R2 2.02540 0.00473 -0.00104 0.01386 0.01282 2.03822 R3 2.02261 0.00590 -0.00041 0.01709 0.01668 2.03928 R4 2.77135 0.00700 0.00117 0.02339 0.02482 2.79617 R5 2.84073 -0.01005 -0.01566 -0.02724 -0.04273 2.79800 R6 2.52332 0.01337 -0.02216 0.04742 0.02527 2.54859 R7 2.79959 0.00401 0.00407 0.01118 0.01531 2.81490 R8 2.03262 0.00328 0.00231 0.00839 0.01070 2.04332 R9 2.03547 0.00315 0.00239 0.00785 0.01024 2.04572 R10 2.08021 -0.00372 -0.00640 -0.00975 -0.01615 2.06406 R11 2.78199 -0.01574 0.00700 -0.04475 -0.03704 2.74495 R12 3.84409 0.00621 0.05146 -0.03242 0.01795 3.86204 R13 2.78167 -0.00794 0.01707 -0.02754 -0.00868 2.77299 R14 2.07348 -0.00109 -0.00179 -0.00268 -0.00447 2.06901 R15 3.29819 -0.02773 -0.00332 -0.15940 -0.16337 3.13481 R16 2.55656 -0.00046 -0.02114 0.01410 -0.00431 2.55225 R17 2.05874 -0.00169 -0.00357 -0.00349 -0.00705 2.05168 R18 2.05793 -0.00191 -0.00546 -0.00355 -0.00900 2.04893 R19 3.19365 -0.01746 -0.00484 -0.06349 -0.07120 3.12245 R20 2.89467 -0.05754 -0.01413 -0.08194 -0.09606 2.79861 A1 2.11071 0.00405 0.00107 0.02386 0.02480 2.13551 A2 2.10631 0.00469 0.00173 0.02694 0.02854 2.13485 A3 2.06617 -0.00874 -0.00278 -0.05079 -0.05370 2.01247 A4 2.16196 0.00283 0.01297 0.00518 0.02005 2.18200 A5 2.11677 -0.00132 -0.01185 -0.00040 -0.01039 2.10638 A6 2.00383 -0.00164 -0.00128 -0.00609 -0.01220 1.99163 A7 2.16486 0.00333 0.01319 0.00326 0.01876 2.18362 A8 2.00978 -0.00342 -0.01174 -0.00220 -0.01927 1.99052 A9 2.10832 0.00001 -0.00150 -0.00180 -0.00118 2.10714 A10 2.11634 0.00428 0.00525 0.02236 0.02758 2.14392 A11 2.11718 0.00291 0.00411 0.01489 0.01898 2.13616 A12 2.04953 -0.00719 -0.00939 -0.03738 -0.04680 2.00273 A13 1.99455 -0.00132 -0.01046 0.00836 -0.00745 1.98710 A14 2.17737 -0.00028 0.00460 -0.04013 -0.05051 2.12687 A15 1.55811 0.00222 -0.00265 0.05860 0.06074 1.61885 A16 2.05288 -0.00234 -0.00704 -0.01571 -0.02759 2.02528 A17 1.92431 0.00405 0.00034 0.02194 0.02066 1.94497 A18 1.56770 0.00464 0.05126 0.04243 0.09514 1.66284 A19 2.18623 -0.00308 0.00212 -0.04266 -0.05467 2.13156 A20 2.02229 0.00095 -0.00353 0.01288 0.00587 2.02816 A21 1.60793 0.00310 -0.00036 0.06142 0.06583 1.67376 A22 2.04750 -0.00052 -0.00499 -0.00244 -0.00960 2.03790 A23 1.51932 0.00950 0.04757 0.08121 0.13209 1.65141 A24 1.81669 -0.00293 -0.01128 -0.02472 -0.03816 1.77853 A25 2.06945 -0.00281 -0.00538 -0.01064 -0.02144 2.04801 A26 2.10184 -0.00411 -0.00277 -0.02581 -0.02737 2.07447 A27 2.10873 0.00647 0.00733 0.03211 0.04050 2.14922 A28 2.04442 0.00398 -0.00574 0.01683 0.00482 2.04924 A29 2.11648 -0.00703 -0.00294 -0.03656 -0.03746 2.07902 A30 2.11989 0.00269 0.00803 0.01656 0.02622 2.14611 A31 1.71530 -0.00299 -0.02053 0.01295 -0.01127 1.70403 A32 1.81136 0.00180 0.03850 -0.01357 0.02553 1.83688 A33 1.98519 0.00212 -0.00755 0.01322 0.00837 1.99356 A34 1.98707 0.00799 0.00799 0.02092 0.02688 2.01395 D1 -3.13747 -0.00267 -0.00370 -0.03050 -0.03367 3.11204 D2 0.04412 0.00147 0.00584 0.01163 0.01696 0.06108 D3 0.00386 -0.00096 0.00060 -0.00417 -0.00305 0.00081 D4 -3.09773 0.00319 0.01013 0.03796 0.04757 -3.05016 D5 -0.04696 0.00048 -0.00210 -0.00524 -0.00679 -0.05375 D6 3.11715 0.00417 0.00521 0.03207 0.03706 -3.12897 D7 3.05697 -0.00342 -0.01112 -0.04481 -0.05450 3.00247 D8 -0.06210 0.00027 -0.00380 -0.00749 -0.01065 -0.07276 D9 -0.05796 -0.00221 -0.01073 -0.01806 -0.02878 -0.08674 D10 -2.82870 0.01034 0.04635 0.12909 0.17400 -2.65471 D11 1.89626 0.00314 -0.01365 0.03590 0.02275 1.91900 D12 3.12022 0.00148 -0.00205 0.02024 0.01592 3.13614 D13 0.34948 0.01403 0.05503 0.16739 0.21870 0.56818 D14 -1.20875 0.00683 -0.00497 0.07420 0.06745 -1.14129 D15 -3.12973 0.00174 0.00395 0.01440 0.01824 -3.11150 D16 -0.00597 0.00106 -0.00013 0.00553 0.00528 -0.00069 D17 -0.01187 -0.00220 -0.00373 -0.02492 -0.02854 -0.04042 D18 3.11189 -0.00287 -0.00782 -0.03379 -0.04150 3.07039 D19 -0.24099 -0.01437 -0.04586 -0.16220 -0.20427 -0.44525 D20 -3.12648 -0.00209 -0.00171 -0.01352 -0.01335 -3.13983 D21 1.29301 -0.00058 0.01197 -0.01984 -0.00628 1.28673 D22 2.92233 -0.01085 -0.03876 -0.12627 -0.16284 2.75949 D23 0.03684 0.00142 0.00539 0.02241 0.02808 0.06491 D24 -1.82686 0.00294 0.01907 0.01609 0.03515 -1.79171 D25 -0.32605 -0.01471 -0.05537 -0.16372 -0.21671 -0.54276 D26 2.88877 -0.00945 -0.03642 -0.11605 -0.15189 2.73689 D27 -3.08557 -0.00201 0.00369 -0.01647 -0.01353 -3.09910 D28 0.12926 0.00326 0.02263 0.03119 0.05129 0.18055 D29 1.22716 -0.00878 -0.02377 -0.06232 -0.08471 1.14246 D30 -1.84120 -0.00352 -0.00483 -0.01465 -0.01988 -1.86108 D31 1.17988 0.00198 0.01272 -0.02533 -0.01170 1.16818 D32 -0.86289 0.00023 0.01523 -0.04009 -0.02403 -0.88691 D33 -3.08399 0.00211 0.00039 0.01091 0.01083 -3.07315 D34 1.15644 0.00037 0.00290 -0.00384 -0.00149 1.15494 D35 -0.99761 0.00236 0.01168 0.01629 0.03030 -0.96730 D36 -3.04037 0.00062 0.01418 0.00153 0.01798 -3.02239 D37 0.27965 0.01534 0.04781 0.17740 0.22164 0.50130 D38 -2.94666 0.00966 0.03023 0.12111 0.14931 -2.79735 D39 -3.12136 0.00309 0.00317 0.02870 0.03172 -3.08964 D40 -0.06449 -0.00259 -0.01441 -0.02760 -0.04061 -0.10511 D41 -1.30024 0.00469 0.01478 0.04283 0.05737 -1.24287 D42 1.75663 -0.00099 -0.00281 -0.01347 -0.01497 1.74166 D43 -1.02434 -0.00024 -0.00172 0.01008 0.00423 -1.02011 D44 1.16098 -0.00335 -0.00201 -0.03416 -0.03419 1.12678 D45 -3.07254 -0.00166 0.00424 -0.01767 -0.01387 -3.08641 D46 0.00779 -0.00102 0.00323 -0.01136 -0.00916 -0.00137 D47 3.07599 -0.00674 -0.01578 -0.06151 -0.07955 2.99644 D48 -3.04874 0.00522 0.02100 0.04809 0.07012 -2.97862 D49 0.01947 -0.00049 0.00199 -0.00205 -0.00028 0.01919 D50 -0.11369 0.00103 -0.00597 0.01524 0.00990 -0.10379 D51 1.79026 0.00219 0.02490 0.01058 0.03562 1.82588 Item Value Threshold Converged? Maximum Force 0.057537 0.000450 NO RMS Force 0.008529 0.000300 NO Maximum Displacement 0.279086 0.001800 NO RMS Displacement 0.077707 0.001200 NO Predicted change in Energy=-2.705960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424762 -1.004781 0.327406 2 6 0 -1.879798 0.197933 0.136576 3 6 0 -2.636226 1.464551 0.022927 4 6 0 -3.980738 1.569132 0.037807 5 1 0 0.130824 -0.596446 -0.003516 6 1 0 -1.833119 -1.905220 0.377463 7 6 0 -0.424099 0.340004 -0.093729 8 6 0 -1.781985 2.663365 -0.205043 9 1 0 -4.496744 2.512594 -0.075227 10 6 0 -0.379056 2.714604 0.222081 11 6 0 0.296375 1.546231 0.274900 12 1 0 -2.305892 3.620733 -0.292863 13 1 0 0.099854 3.682617 0.333203 14 1 0 1.364966 1.489940 0.449626 15 1 0 -3.490786 -1.147810 0.415074 16 1 0 -4.628411 0.707340 0.136501 17 16 0 -0.685373 0.867915 -2.050707 18 8 0 -1.426987 2.321073 -1.788920 19 8 0 -1.571956 -0.172922 -2.619804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334137 0.000000 3 C 2.497003 1.479668 0.000000 4 C 3.021582 2.510755 1.348656 0.000000 5 H 2.609074 2.166395 3.450358 4.647191 0.000000 6 H 1.078581 2.117418 3.482245 4.098629 2.390629 7 C 2.447132 1.480637 2.484295 3.765334 1.092253 8 C 3.761908 2.490908 1.489581 2.467962 3.784946 9 H 4.102091 3.500131 2.137652 1.081276 5.575451 10 C 4.246155 2.931411 2.587877 3.783937 3.357666 11 C 3.730282 2.563741 2.944539 4.283741 2.167022 12 H 4.668430 3.475849 2.204079 2.668992 4.879129 13 H 5.324041 4.012568 3.535848 4.604922 4.292402 14 H 4.538790 3.506534 4.023960 5.362129 2.466060 15 H 1.079143 2.117514 2.776415 2.786424 3.687177 16 H 2.797119 2.795419 2.134262 1.082547 4.936576 17 S 3.491116 2.580647 2.908910 3.963967 2.646039 18 O 4.066410 2.901775 2.340657 3.228621 3.758505 19 O 3.178886 2.798202 3.286033 3.987466 3.150206 6 7 8 9 10 6 H 0.000000 7 C 2.692283 0.000000 8 C 4.605854 2.693372 0.000000 9 H 5.178504 4.615943 2.722040 0.000000 10 C 4.845742 2.395932 1.467402 4.133347 0.000000 11 C 4.056818 1.452567 2.407886 4.902085 1.350590 12 H 5.586501 3.787345 1.094872 2.464786 2.190646 13 H 5.912889 3.410258 2.206785 4.760723 1.085703 14 H 4.664769 2.195072 3.421815 5.973353 2.143174 15 H 1.822894 3.446308 4.222511 3.827650 4.963703 16 H 3.833691 4.226605 3.470566 1.822391 4.700368 17 S 3.860519 2.043703 2.798691 4.597177 2.944428 18 O 4.766519 2.793581 1.658871 3.520913 2.301553 19 O 3.471695 2.821653 3.730912 4.716063 4.223402 11 12 13 14 15 11 C 0.000000 12 H 3.376049 0.000000 13 H 2.146198 2.486644 0.000000 14 H 1.084244 4.308917 2.534146 0.000000 15 H 4.649741 4.964287 6.019337 5.526052 0.000000 16 H 4.997641 3.750508 5.589943 6.052362 2.193941 17 S 2.613884 3.646108 3.771227 3.292792 4.244239 18 O 2.798161 2.167896 2.947618 3.673809 4.598913 19 O 3.850383 4.510558 5.136183 4.562020 3.720591 16 17 18 19 16 H 0.000000 17 S 4.511897 0.000000 18 O 4.069459 1.652329 0.000000 19 O 4.208800 1.480960 2.632754 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 1.963097 -1.100222 -1.153887 2 6 0 0.984367 -0.262860 -0.806275 3 6 0 1.126577 0.861126 0.145487 4 6 0 2.247265 1.156499 0.835188 5 1 0 -0.498818 -1.304190 -1.993314 6 1 0 1.804749 -1.923051 -1.833015 7 6 0 -0.399605 -0.477014 -1.286948 8 6 0 -0.129426 1.630248 0.368559 9 1 0 2.302334 1.972101 1.542944 10 6 0 -1.199506 1.685012 -0.634037 11 6 0 -1.330133 0.624787 -1.460448 12 1 0 -0.063676 2.471729 1.065932 13 1 0 -1.927135 2.489026 -0.580464 14 1 0 -2.163980 0.508566 -2.143660 15 1 0 2.961978 -1.017956 -0.753864 16 1 0 3.155673 0.575081 0.742161 17 16 0 -1.069743 -0.997872 0.572176 18 8 0 -0.874626 0.474464 1.296294 19 8 0 -0.129256 -2.038315 1.047785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860882 1.2145115 1.0108433 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.8038173732 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996624 -0.022527 0.027988 0.073820 Ang= -9.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970085375229E-05 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.005005632 -0.003066830 0.002132465 2 6 -0.000012530 0.005799497 0.009486682 3 6 -0.016655477 -0.000568630 0.015190977 4 6 0.013955930 -0.002176111 0.000214204 5 1 0.002453587 -0.002047938 -0.000770591 6 1 -0.001988069 -0.002380422 0.000661204 7 6 0.004119907 0.003158829 -0.029988313 8 6 0.012002704 -0.007169671 -0.058767346 9 1 -0.000837013 -0.001267938 0.000612046 10 6 0.002004476 0.003597923 0.012951140 11 6 -0.001596952 0.000506157 0.006772396 12 1 -0.000717208 0.001631698 -0.000933578 13 1 -0.002089313 0.000274939 0.003298299 14 1 0.001138043 -0.001237482 0.003631851 15 1 -0.000436441 -0.002915013 0.000916189 16 1 -0.000666018 0.001314146 0.000088548 17 16 -0.017273786 -0.012054752 -0.003975321 18 8 -0.003503734 0.002661737 0.028941716 19 8 0.015107524 0.015939861 0.009537430 ------------------------------------------------------------------- Cartesian Forces: Max 0.058767346 RMS 0.011577182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027823837 RMS 0.005100595 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.25D-02 DEPred=-2.71D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 1.4270D+00 2.0026D+00 Trust test= 1.20D+00 RLast= 6.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01718 0.01775 0.01798 0.01802 0.01804 Eigenvalues --- 0.01811 0.01828 0.02163 0.02183 0.02463 Eigenvalues --- 0.03029 0.03143 0.04813 0.05124 0.07083 Eigenvalues --- 0.09132 0.10580 0.11843 0.13840 0.15538 Eigenvalues --- 0.15718 0.15927 0.15994 0.15999 0.16003 Eigenvalues --- 0.16832 0.18252 0.19058 0.20602 0.23008 Eigenvalues --- 0.24910 0.25379 0.33570 0.33647 0.33681 Eigenvalues --- 0.33769 0.34581 0.36361 0.36716 0.37229 Eigenvalues --- 0.37230 0.37237 0.37605 0.39721 0.42223 Eigenvalues --- 0.42791 0.45204 0.45783 0.55262 0.65937 Eigenvalues --- 0.77237 RFO step: Lambda=-1.67620114D-02 EMin= 1.71771884D-02 Quartic linear search produced a step of 0.91497. Iteration 1 RMS(Cart)= 0.09358010 RMS(Int)= 0.02523768 Iteration 2 RMS(Cart)= 0.03215446 RMS(Int)= 0.00793650 Iteration 3 RMS(Cart)= 0.00093832 RMS(Int)= 0.00791471 Iteration 4 RMS(Cart)= 0.00000592 RMS(Int)= 0.00791471 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00791471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52115 0.01110 -0.00254 0.01103 0.00849 2.52965 R2 2.03822 0.00093 0.01173 -0.00308 0.00864 2.04687 R3 2.03928 0.00089 0.01526 -0.00463 0.01063 2.04991 R4 2.79617 -0.00174 0.02271 -0.01639 0.00984 2.80601 R5 2.79800 0.00860 -0.03910 0.04078 0.00299 2.80098 R6 2.54859 -0.01257 0.02312 -0.07092 -0.04781 2.50078 R7 2.81490 0.00662 0.01401 0.01909 0.03458 2.84948 R8 2.04332 -0.00077 0.00979 -0.00774 0.00205 2.04536 R9 2.04572 -0.00064 0.00937 -0.00699 0.00238 2.04810 R10 2.06406 0.00294 -0.01478 0.01852 0.00374 2.06780 R11 2.74495 0.00337 -0.03389 0.03003 -0.00201 2.74294 R12 3.86204 -0.00634 0.01642 -0.03403 -0.02153 3.84051 R13 2.77299 0.00372 -0.00794 0.02409 0.02026 2.79325 R14 2.06901 0.00184 -0.00409 0.01052 0.00643 2.07544 R15 3.13481 -0.02782 -0.14948 -0.16671 -0.31844 2.81637 R16 2.55225 0.00055 -0.00395 0.00585 0.00865 2.56090 R17 2.05168 -0.00034 -0.00645 0.00033 -0.00613 2.04555 R18 2.04893 0.00177 -0.00824 0.01059 0.00236 2.05128 R19 3.12245 -0.00167 -0.06515 0.00523 -0.06981 3.05264 R20 2.79861 -0.02391 -0.08790 -0.02076 -0.10865 2.68996 A1 2.13551 0.00214 0.02269 0.00727 0.02956 2.16507 A2 2.13485 0.00191 0.02611 0.00326 0.02897 2.16382 A3 2.01247 -0.00403 -0.04914 -0.00873 -0.05827 1.95420 A4 2.18200 -0.00383 0.01834 -0.03070 -0.00594 2.17606 A5 2.10638 0.00573 -0.00951 0.03524 0.03133 2.13771 A6 1.99163 -0.00204 -0.01116 -0.00323 -0.02715 1.96448 A7 2.18362 -0.00267 0.01716 -0.02083 0.00318 2.18680 A8 1.99052 0.00142 -0.01763 0.01207 -0.01957 1.97095 A9 2.10714 0.00112 -0.00108 0.00855 0.01336 2.12050 A10 2.14392 0.00099 0.02524 -0.00367 0.02141 2.16533 A11 2.13616 0.00086 0.01736 -0.00062 0.01658 2.15274 A12 2.00273 -0.00183 -0.04282 0.00536 -0.03763 1.96511 A13 1.98710 0.00063 -0.00681 0.01146 -0.00480 1.98230 A14 2.12687 -0.00363 -0.04621 -0.04184 -0.12002 2.00684 A15 1.61885 0.00265 0.05558 0.02065 0.09120 1.71005 A16 2.02528 -0.00038 -0.02525 0.00986 -0.02161 2.00367 A17 1.94497 0.00226 0.01891 -0.00494 0.00689 1.95186 A18 1.66284 0.00074 0.08705 0.01432 0.11031 1.77315 A19 2.13156 -0.00391 -0.05002 -0.04611 -0.13344 1.99812 A20 2.02816 0.00023 0.00537 -0.00461 -0.00993 2.01823 A21 1.67376 0.00453 0.06024 0.05830 0.13410 1.80786 A22 2.03790 0.00010 -0.00879 0.00637 -0.01198 2.02592 A23 1.65141 0.00420 0.12086 0.03738 0.17214 1.82355 A24 1.77853 -0.00084 -0.03491 0.00277 -0.03899 1.73954 A25 2.04801 -0.00132 -0.01962 -0.00316 -0.03673 2.01128 A26 2.07447 -0.00044 -0.02504 0.01124 -0.00884 2.06564 A27 2.14922 0.00139 0.03705 -0.00511 0.03771 2.18693 A28 2.04924 0.00093 0.00441 0.00230 -0.00951 2.03973 A29 2.07902 -0.00074 -0.03428 0.01486 -0.01218 2.06684 A30 2.14611 -0.00042 0.02399 -0.01244 0.01881 2.16492 A31 1.70403 -0.00059 -0.01031 0.00227 -0.01914 1.68489 A32 1.83688 -0.00082 0.02336 -0.01631 0.00957 1.84645 A33 1.99356 0.00110 0.00766 0.01329 0.02438 2.01794 A34 2.01395 0.00515 0.02459 0.02093 0.04145 2.05540 D1 3.11204 -0.00076 -0.03081 0.03317 0.00418 3.11622 D2 0.06108 0.00119 0.01551 0.01452 0.02821 0.08929 D3 0.00081 -0.00146 -0.00279 -0.04164 -0.04262 -0.04181 D4 -3.05016 0.00049 0.04353 -0.06030 -0.01858 -3.06874 D5 -0.05375 0.00001 -0.00621 0.00021 -0.00585 -0.05960 D6 -3.12897 0.00224 0.03391 0.00334 0.03356 -3.09541 D7 3.00247 -0.00146 -0.04987 0.01970 -0.02518 2.97729 D8 -0.07276 0.00077 -0.00975 0.02283 0.01424 -0.05852 D9 -0.08674 -0.00020 -0.02634 0.04006 0.01347 -0.07327 D10 -2.65471 0.00591 0.15920 0.07242 0.22356 -2.43115 D11 1.91900 0.00385 0.02081 0.04801 0.06885 1.98785 D12 3.13614 0.00169 0.01457 0.02497 0.03423 -3.11281 D13 0.56818 0.00780 0.20011 0.05733 0.24432 0.81250 D14 -1.14129 0.00574 0.06172 0.03292 0.08961 -1.05168 D15 -3.11150 0.00080 0.01669 -0.01130 0.00422 -3.10727 D16 -0.00069 0.00139 0.00483 0.03343 0.03710 0.03641 D17 -0.04042 -0.00157 -0.02612 -0.01460 -0.03955 -0.07997 D18 3.07039 -0.00098 -0.03797 0.03012 -0.00668 3.06371 D19 -0.44525 -0.00986 -0.18690 -0.10964 -0.28142 -0.72667 D20 -3.13983 -0.00112 -0.01222 -0.00261 -0.01220 3.13115 D21 1.28673 -0.00268 -0.00574 -0.03629 -0.03903 1.24770 D22 2.75949 -0.00758 -0.14899 -0.10542 -0.24334 2.51616 D23 0.06491 0.00117 0.02569 0.00162 0.02589 0.09080 D24 -1.79171 -0.00040 0.03216 -0.03206 -0.00094 -1.79265 D25 -0.54276 -0.00819 -0.19828 -0.05898 -0.24638 -0.78914 D26 2.73689 -0.00636 -0.13897 -0.09463 -0.22736 2.50953 D27 -3.09910 -0.00223 -0.01238 -0.02596 -0.03826 -3.13736 D28 0.18055 -0.00040 0.04693 -0.06161 -0.01923 0.16131 D29 1.14246 -0.00517 -0.07750 -0.03219 -0.10614 1.03631 D30 -1.86108 -0.00334 -0.01819 -0.06784 -0.08712 -1.94820 D31 1.16818 -0.00183 -0.01070 -0.01204 -0.02398 1.14420 D32 -0.88691 -0.00255 -0.02198 -0.02242 -0.04572 -0.93264 D33 -3.07315 0.00067 0.00991 0.00896 0.01850 -3.05465 D34 1.15494 -0.00005 -0.00137 -0.00142 -0.00324 1.15170 D35 -0.96730 0.00138 0.02772 0.02571 0.05806 -0.90925 D36 -3.02239 0.00066 0.01645 0.01533 0.03631 -2.98608 D37 0.50130 0.01032 0.20280 0.11258 0.29979 0.80109 D38 -2.79735 0.00794 0.13661 0.13226 0.25810 -2.53925 D39 -3.08964 0.00155 0.02903 0.00226 0.02964 -3.06000 D40 -0.10511 -0.00082 -0.03716 0.02194 -0.01204 -0.11715 D41 -1.24287 0.00291 0.05249 0.02732 0.07888 -1.16399 D42 1.74166 0.00054 -0.01369 0.04700 0.03720 1.77886 D43 -1.02011 0.00152 0.00387 0.03542 0.02931 -0.99080 D44 1.12678 -0.00098 -0.03129 0.00455 -0.02000 1.10678 D45 -3.08641 0.00013 -0.01269 0.02239 0.00965 -3.07676 D46 -0.00137 -0.00119 -0.00838 -0.02437 -0.03478 -0.03615 D47 2.99644 -0.00312 -0.07279 0.01514 -0.05780 2.93864 D48 -2.97862 0.00149 0.06416 -0.04656 0.01543 -2.96319 D49 0.01919 -0.00044 -0.00026 -0.00705 -0.00759 0.01160 D50 -0.10379 0.00016 0.00906 -0.01828 -0.00852 -0.11231 D51 1.82588 -0.00075 0.03259 -0.03152 -0.00043 1.82545 Item Value Threshold Converged? Maximum Force 0.027824 0.000450 NO RMS Force 0.005101 0.000300 NO Maximum Displacement 0.439101 0.001800 NO RMS Displacement 0.121112 0.001200 NO Predicted change in Energy=-2.276150D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404023 -0.995583 0.410123 2 6 0 -1.858058 0.192066 0.121423 3 6 0 -2.617437 1.461147 -0.011353 4 6 0 -3.932932 1.577496 0.073568 5 1 0 0.140754 -0.587867 -0.175635 6 1 0 -1.843173 -1.919407 0.482386 7 6 0 -0.428690 0.344291 -0.240104 8 6 0 -1.747121 2.628087 -0.404423 9 1 0 -4.468855 2.508790 -0.056739 10 6 0 -0.440779 2.677736 0.285402 11 6 0 0.229998 1.501394 0.337910 12 1 0 -2.266087 3.588446 -0.525226 13 1 0 -0.023946 3.646876 0.527765 14 1 0 1.267462 1.406583 0.642822 15 1 0 -3.459031 -1.144360 0.613939 16 1 0 -4.592344 0.743639 0.284515 17 16 0 -0.686727 0.940727 -2.165711 18 8 0 -1.406496 2.346870 -1.827823 19 8 0 -1.516428 -0.046079 -2.769084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338632 0.000000 3 C 2.501741 1.484874 0.000000 4 C 3.011905 2.495358 1.323358 0.000000 5 H 2.642960 2.166054 3.439922 4.620154 0.000000 6 H 1.083156 2.142156 3.503057 4.094211 2.478298 7 C 2.473863 1.482217 2.467855 3.728123 1.094231 8 C 3.771736 2.494599 1.507881 2.471839 3.736145 9 H 4.094156 3.495026 2.127760 1.082359 5.554450 10 C 4.166912 2.866030 2.511174 3.667497 3.348865 11 C 3.630176 2.474104 2.869058 4.172009 2.153301 12 H 4.680516 3.481385 2.216510 2.679710 4.832876 13 H 5.218336 3.932530 3.434277 4.446212 4.295921 14 H 4.393672 3.393492 3.939970 5.234249 2.432523 15 H 1.084766 2.142830 2.808547 2.815153 3.727139 16 H 2.798110 2.794128 2.121936 1.083809 4.938306 17 S 3.651483 2.676470 2.939343 3.994708 2.642296 18 O 4.144328 2.940519 2.355939 3.254244 3.706264 19 O 3.434638 2.920351 3.330020 4.068926 3.125023 6 7 8 9 10 6 H 0.000000 7 C 2.765336 0.000000 8 C 4.634152 2.642156 0.000000 9 H 5.176272 4.587113 2.746443 0.000000 10 C 4.810326 2.391918 1.478125 4.046109 0.000000 11 C 4.002599 1.451503 2.393636 4.821806 1.355168 12 H 5.615210 3.739233 1.098275 2.497464 2.195053 13 H 5.856206 3.414749 2.208220 4.625375 1.082461 14 H 4.556753 2.187454 3.417090 5.882991 2.159090 15 H 1.796942 3.482590 4.266035 3.849033 4.881209 16 H 3.832611 4.215533 3.481534 1.802072 4.579981 17 S 4.065729 2.032309 2.659653 4.605548 3.014240 18 O 4.871229 2.736290 1.490361 3.541327 2.346871 19 O 3.766719 2.780522 3.577151 4.754050 4.231557 11 12 13 14 15 11 C 0.000000 12 H 3.366189 0.000000 13 H 2.168784 2.477781 0.000000 14 H 1.085492 4.314028 2.588414 0.000000 15 H 4.548092 5.012012 5.896030 5.371022 0.000000 16 H 4.881806 3.762989 5.418322 5.908063 2.226535 17 S 2.724491 3.492275 3.875220 3.453076 4.445190 18 O 2.843122 1.994283 3.024939 3.760091 4.729037 19 O 3.885626 4.336665 5.170554 4.636957 4.052749 16 17 18 19 16 H 0.000000 17 S 4.614791 0.000000 18 O 4.145112 1.615387 0.000000 19 O 4.405608 1.423464 2.573765 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 1.861781 -1.471995 -1.025665 2 6 0 1.018631 -0.482771 -0.705558 3 6 0 1.263753 0.525833 0.356272 4 6 0 2.310308 0.544694 1.165990 5 1 0 -0.545861 -1.124766 -2.059071 6 1 0 1.662559 -2.216057 -1.787183 7 6 0 -0.337068 -0.370652 -1.294180 8 6 0 0.111186 1.481299 0.536211 9 1 0 2.454054 1.272540 1.954076 10 6 0 -0.501264 1.946968 -0.725894 11 6 0 -0.744842 0.978326 -1.641799 12 1 0 0.241383 2.240889 1.318695 13 1 0 -0.882260 2.959221 -0.769564 14 1 0 -1.347984 1.122323 -2.532741 15 1 0 2.832458 -1.614765 -0.562934 16 1 0 3.121321 -0.171925 1.108062 17 16 0 -1.408713 -0.697119 0.401484 18 8 0 -0.942455 0.642483 1.174493 19 8 0 -0.918942 -1.920454 0.939838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077512 1.1701949 1.0152506 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 354.3500308052 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988041 -0.021932 0.077819 0.131292 Ang= -17.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202930498463E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9994 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 -0.001874112 -0.000572452 0.004439761 2 6 -0.009637044 -0.005138854 -0.000440441 3 6 0.007734418 -0.005089810 0.003547490 4 6 -0.016919500 0.001077798 0.004195553 5 1 0.001620866 -0.002282983 -0.004144721 6 1 -0.000117027 0.002188036 -0.001181468 7 6 -0.000902829 -0.005158429 -0.021888467 8 6 -0.006916077 0.003630814 -0.015799771 9 1 0.000200422 -0.000095241 -0.000373529 10 6 0.015406460 -0.002904067 0.001494943 11 6 0.005805394 0.018447183 -0.000930060 12 1 -0.003816944 0.005341133 0.004124400 13 1 -0.001109524 -0.001581566 0.005483849 14 1 -0.000843834 0.000373377 0.005249284 15 1 0.002257237 0.001432966 -0.000609707 16 1 -0.000169121 0.000096994 0.000302083 17 16 0.027784965 -0.006763494 0.021698465 18 8 -0.004082932 0.016317361 0.005588465 19 8 -0.014420821 -0.019318767 -0.010756129 ------------------------------------------------------------------- Cartesian Forces: Max 0.027784965 RMS 0.008833165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026357402 RMS 0.005212202 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.03D-02 DEPred=-2.28D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 2.4000D+00 2.7267D+00 Trust test= 8.91D-01 RLast= 9.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01700 0.01763 0.01799 0.01801 0.01803 Eigenvalues --- 0.01832 0.01839 0.02146 0.02166 0.02613 Eigenvalues --- 0.02987 0.03936 0.05685 0.05721 0.06737 Eigenvalues --- 0.08535 0.09544 0.12039 0.12234 0.15357 Eigenvalues --- 0.15516 0.15867 0.15941 0.15999 0.16007 Eigenvalues --- 0.16148 0.17822 0.19261 0.20236 0.22707 Eigenvalues --- 0.24780 0.25182 0.33538 0.33664 0.33685 Eigenvalues --- 0.33717 0.35152 0.36462 0.36773 0.37230 Eigenvalues --- 0.37232 0.37279 0.37482 0.39173 0.42185 Eigenvalues --- 0.43721 0.44520 0.48263 0.54458 0.65955 Eigenvalues --- 0.83167 RFO step: Lambda=-7.93597898D-03 EMin= 1.70029522D-02 Quartic linear search produced a step of -0.00888. Iteration 1 RMS(Cart)= 0.04470306 RMS(Int)= 0.00134252 Iteration 2 RMS(Cart)= 0.00187080 RMS(Int)= 0.00035309 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00035309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 -0.00224 -0.00008 -0.00290 -0.00297 2.52667 R2 2.04687 -0.00201 -0.00008 -0.00331 -0.00338 2.04349 R3 2.04991 -0.00251 -0.00009 -0.00397 -0.00407 2.04584 R4 2.80601 0.00287 -0.00009 0.00815 0.00804 2.81404 R5 2.80098 0.01232 -0.00003 0.02118 0.02124 2.82222 R6 2.50078 0.01715 0.00042 0.03836 0.03878 2.53956 R7 2.84948 0.01023 -0.00031 0.02378 0.02337 2.87285 R8 2.04536 -0.00014 -0.00002 0.00059 0.00057 2.04593 R9 2.04810 0.00009 -0.00002 0.00107 0.00105 2.04915 R10 2.06780 0.00254 -0.00003 0.00553 0.00549 2.07329 R11 2.74294 0.01638 0.00002 0.02416 0.02440 2.76734 R12 3.84051 -0.01655 0.00019 -0.05218 -0.05197 3.78854 R13 2.79325 0.01330 -0.00018 0.02251 0.02225 2.81550 R14 2.07544 0.00602 -0.00006 0.01655 0.01649 2.09193 R15 2.81637 0.00042 0.00283 -0.03142 -0.02869 2.78769 R16 2.56090 -0.00567 -0.00008 -0.00906 -0.00899 2.55191 R17 2.04555 -0.00062 0.00005 -0.00247 -0.00242 2.04314 R18 2.05128 0.00064 -0.00002 0.00134 0.00132 2.05260 R19 3.05264 0.02229 0.00062 0.03878 0.03925 3.09189 R20 2.68996 0.02636 0.00096 0.01245 0.01342 2.70337 A1 2.16507 -0.00093 -0.00026 -0.00102 -0.00144 2.16363 A2 2.16382 -0.00067 -0.00026 0.00102 0.00060 2.16442 A3 1.95420 0.00161 0.00052 0.00044 0.00080 1.95500 A4 2.17606 -0.00223 0.00005 -0.00629 -0.00647 2.16959 A5 2.13771 0.00091 -0.00028 0.00600 0.00551 2.14322 A6 1.96448 0.00144 0.00024 0.00421 0.00412 1.96859 A7 2.18680 -0.00066 -0.00003 0.00133 0.00141 2.18821 A8 1.97095 -0.00088 0.00017 -0.00876 -0.00891 1.96204 A9 2.12050 0.00161 -0.00012 0.00907 0.00904 2.12954 A10 2.16533 -0.00038 -0.00019 0.00209 0.00189 2.16723 A11 2.15274 0.00037 -0.00015 0.00488 0.00473 2.15748 A12 1.96511 0.00001 0.00033 -0.00696 -0.00663 1.95848 A13 1.98230 0.00124 0.00004 0.00398 0.00406 1.98636 A14 2.00684 -0.00399 0.00107 -0.03616 -0.03541 1.97144 A15 1.71005 0.00378 -0.00081 0.02604 0.02562 1.73567 A16 2.00367 0.00171 0.00019 0.00660 0.00671 2.01038 A17 1.95186 -0.00387 -0.00006 -0.02000 -0.02027 1.93159 A18 1.77315 0.00114 -0.00098 0.02463 0.02415 1.79730 A19 1.99812 -0.00144 0.00118 -0.04113 -0.04100 1.95713 A20 2.01823 -0.00121 0.00009 -0.01439 -0.01603 2.00219 A21 1.80786 0.00230 -0.00119 0.03509 0.03423 1.84210 A22 2.02592 -0.00006 0.00011 -0.01057 -0.01203 2.01390 A23 1.82355 -0.00289 -0.00153 0.01862 0.01754 1.84109 A24 1.73954 0.00447 0.00035 0.04078 0.04118 1.78072 A25 2.01128 0.00116 0.00033 -0.00252 -0.00260 2.00868 A26 2.06564 0.00155 0.00008 0.01105 0.01064 2.07627 A27 2.18693 -0.00224 -0.00033 0.00174 0.00091 2.18784 A28 2.03973 0.00112 0.00008 0.00241 0.00218 2.04190 A29 2.06684 0.00124 0.00011 0.00879 0.00808 2.07492 A30 2.16492 -0.00197 -0.00017 -0.00156 -0.00260 2.16232 A31 1.68489 0.00087 0.00017 -0.00661 -0.00660 1.67830 A32 1.84645 -0.00088 -0.00008 -0.01675 -0.01677 1.82968 A33 2.01794 0.00058 -0.00022 0.01243 0.01209 2.03003 A34 2.05540 -0.00203 -0.00037 0.00839 0.00771 2.06311 D1 3.11622 0.00009 -0.00004 -0.00631 -0.00635 3.10987 D2 0.08929 -0.00143 -0.00025 -0.05188 -0.05212 0.03717 D3 -0.04181 0.00074 0.00038 0.02925 0.02962 -0.01219 D4 -3.06874 -0.00078 0.00016 -0.01632 -0.01615 -3.08489 D5 -0.05960 -0.00074 0.00005 0.00088 0.00103 -0.05857 D6 -3.09541 -0.00153 -0.00030 -0.01719 -0.01732 -3.11274 D7 2.97729 0.00064 0.00022 0.04267 0.04292 3.02021 D8 -0.05852 -0.00015 -0.00013 0.02461 0.02457 -0.03395 D9 -0.07327 0.00116 -0.00012 0.03676 0.03671 -0.03656 D10 -2.43115 0.00147 -0.00198 0.06143 0.05946 -2.37168 D11 1.98785 -0.00069 -0.00061 0.02996 0.02954 2.01740 D12 -3.11281 0.00003 -0.00030 -0.00314 -0.00363 -3.11644 D13 0.81250 0.00034 -0.00217 0.02153 0.01912 0.83163 D14 -1.05168 -0.00182 -0.00080 -0.00994 -0.01080 -1.06248 D15 -3.10727 -0.00004 -0.00004 0.00103 0.00094 -3.10633 D16 0.03641 -0.00009 -0.00033 -0.00558 -0.00596 0.03045 D17 -0.07997 0.00066 0.00035 0.01949 0.01989 -0.06008 D18 3.06371 0.00060 0.00006 0.01288 0.01299 3.07670 D19 -0.72667 -0.00142 0.00250 -0.06836 -0.06516 -0.79183 D20 3.13115 0.00198 0.00011 0.01875 0.01850 -3.13353 D21 1.24770 -0.00415 0.00035 -0.04401 -0.04371 1.20399 D22 2.51616 -0.00203 0.00216 -0.08518 -0.08233 2.43382 D23 0.09080 0.00138 -0.00023 0.00194 0.00133 0.09213 D24 -1.79265 -0.00476 0.00001 -0.06083 -0.06088 -1.85353 D25 -0.78914 -0.00072 0.00219 -0.03085 -0.02852 -0.81767 D26 2.50953 -0.00310 0.00202 -0.09485 -0.09292 2.41661 D27 -3.13736 -0.00015 0.00034 -0.00437 -0.00388 -3.14124 D28 0.16131 -0.00253 0.00017 -0.06837 -0.06828 0.09304 D29 1.03631 0.00292 0.00094 0.00028 0.00115 1.03747 D30 -1.94820 0.00054 0.00077 -0.06372 -0.06325 -2.01145 D31 1.14420 -0.00183 0.00021 -0.00887 -0.00853 1.13567 D32 -0.93264 -0.00253 0.00041 -0.01489 -0.01433 -0.94697 D33 -3.05465 0.00014 -0.00016 0.00199 0.00176 -3.05289 D34 1.15170 -0.00057 0.00003 -0.00404 -0.00405 1.14766 D35 -0.90925 0.00092 -0.00052 0.01479 0.01398 -0.89527 D36 -2.98608 0.00021 -0.00032 0.00876 0.00817 -2.97790 D37 0.80109 0.00202 -0.00266 0.06575 0.06261 0.86370 D38 -2.53925 0.00416 -0.00229 0.11794 0.11527 -2.42398 D39 -3.06000 -0.00190 -0.00026 -0.02346 -0.02346 -3.08345 D40 -0.11715 0.00025 0.00011 0.02873 0.02920 -0.08795 D41 -1.16399 0.00168 -0.00070 0.03194 0.03124 -1.13275 D42 1.77886 0.00383 -0.00033 0.08413 0.08390 1.86276 D43 -0.99080 0.00122 -0.00026 0.01500 0.01527 -0.97553 D44 1.10678 -0.00062 0.00018 -0.00760 -0.00755 1.09923 D45 -3.07676 0.00010 -0.00009 0.00363 0.00334 -3.07342 D46 -0.03615 0.00051 0.00031 -0.01252 -0.01231 -0.04846 D47 2.93864 0.00338 0.00051 0.05649 0.05671 2.99536 D48 -2.96319 -0.00234 -0.00014 -0.07002 -0.07005 -3.03325 D49 0.01160 0.00053 0.00007 -0.00101 -0.00103 0.01057 D50 -0.11231 -0.00083 0.00008 -0.00614 -0.00599 -0.11830 D51 1.82545 -0.00118 0.00000 -0.02529 -0.02538 1.80007 Item Value Threshold Converged? Maximum Force 0.026357 0.000450 NO RMS Force 0.005212 0.000300 NO Maximum Displacement 0.159085 0.001800 NO RMS Displacement 0.045119 0.001200 NO Predicted change in Energy=-4.343136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398933 -0.983487 0.420389 2 6 0 -1.856565 0.191915 0.085741 3 6 0 -2.619701 1.465152 -0.032540 4 6 0 -3.949326 1.591933 0.115908 5 1 0 0.152707 -0.592995 -0.236490 6 1 0 -1.844724 -1.910294 0.477250 7 6 0 -0.419825 0.341165 -0.293612 8 6 0 -1.742761 2.628408 -0.467246 9 1 0 -4.488731 2.522806 -0.005218 10 6 0 -0.455554 2.671596 0.281770 11 6 0 0.218052 1.502201 0.330582 12 1 0 -2.270851 3.596931 -0.559630 13 1 0 -0.073788 3.627729 0.611949 14 1 0 1.226110 1.399759 0.721910 15 1 0 -3.447771 -1.123159 0.649483 16 1 0 -4.606590 0.767078 0.367835 17 16 0 -0.641345 0.920026 -2.200208 18 8 0 -1.374525 2.344301 -1.867189 19 8 0 -1.459791 -0.090213 -2.796928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337057 0.000000 3 C 2.499944 1.489127 0.000000 4 C 3.021460 2.518057 1.343880 0.000000 5 H 2.663614 2.181076 3.458875 4.660984 0.000000 6 H 1.081366 2.138388 3.500588 4.101892 2.496885 7 C 2.486236 1.493455 2.484142 3.766896 1.097138 8 C 3.776803 2.501048 1.520249 2.506647 3.744794 9 H 4.103960 3.517048 2.147708 1.082661 5.595056 10 C 4.141928 2.854834 2.497565 3.660550 3.360971 11 C 3.610446 2.465934 2.861132 4.173869 2.171563 12 H 4.685838 3.490311 2.223511 2.700676 4.851137 13 H 5.167815 3.906406 3.402026 4.405715 4.311109 14 H 4.348760 3.371422 3.919660 5.214337 2.458006 15 H 1.082614 2.139897 2.801823 2.812115 3.745592 16 H 2.817976 2.823654 2.143673 1.084366 4.986573 17 S 3.685106 2.689325 2.984936 4.093727 2.603063 18 O 4.166126 2.946026 2.385226 3.335916 3.690437 19 O 3.468582 2.923493 3.377336 4.184737 3.067374 6 7 8 9 10 6 H 0.000000 7 C 2.773740 0.000000 8 C 4.637056 2.647978 0.000000 9 H 5.184200 4.625876 2.786571 0.000000 10 C 4.791839 2.400676 1.489896 4.046112 0.000000 11 C 3.990198 1.464414 2.397845 4.827858 1.350412 12 H 5.620163 3.754607 1.107001 2.525888 2.204428 13 H 5.815846 3.426556 2.224584 4.592764 1.081182 14 H 4.521762 2.204770 3.426056 5.869358 2.153900 15 H 1.794158 3.493155 4.269473 3.847765 4.846518 16 H 3.848141 4.260037 3.516167 1.798789 4.567898 17 S 4.077698 2.004809 2.671112 4.710549 3.043473 18 O 4.880478 2.720322 1.475180 3.632779 2.360012 19 O 3.765782 2.744851 3.591433 4.878114 4.256109 11 12 13 14 15 11 C 0.000000 12 H 3.372686 0.000000 13 H 2.163841 2.490107 0.000000 14 H 1.086192 4.324193 2.581797 0.000000 15 H 4.520229 5.012619 5.827187 5.311829 0.000000 16 H 4.880468 3.784698 5.365558 5.877588 2.234991 17 S 2.735395 3.537316 3.944870 3.500900 4.491255 18 O 2.841766 2.020444 3.079810 3.789314 4.759755 19 O 3.890020 4.388435 5.231113 4.670793 4.110571 16 17 18 19 16 H 0.000000 17 S 4.726670 0.000000 18 O 4.234290 1.636158 0.000000 19 O 4.544560 1.430564 2.607402 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 1.679959 -1.704966 -0.981647 2 6 0 0.947589 -0.632635 -0.663113 3 6 0 1.329131 0.366786 0.372784 4 6 0 2.414196 0.293477 1.162260 5 1 0 -0.702543 -1.103230 -2.009477 6 1 0 1.384099 -2.442506 -1.715032 7 6 0 -0.393743 -0.362292 -1.261571 8 6 0 0.280981 1.454777 0.542534 9 1 0 2.656579 1.015879 1.931377 10 6 0 -0.201249 1.978807 -0.766144 11 6 0 -0.570238 1.035882 -1.659649 12 1 0 0.530238 2.223679 1.298915 13 1 0 -0.358800 3.042566 -0.878163 14 1 0 -1.063147 1.254756 -2.602489 15 1 0 2.630668 -1.946776 -0.523679 16 1 0 3.147274 -0.503319 1.102584 17 16 0 -1.524952 -0.507195 0.387255 18 8 0 -0.884737 0.788762 1.153828 19 8 0 -1.208375 -1.789381 0.937066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3162587 1.1465554 0.9932435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.2443132893 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997768 0.008449 0.006815 0.065887 Ang= 7.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.260261307163E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9992 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 -0.000988753 -0.001217078 0.001156739 2 6 -0.007404118 0.000189815 0.000099810 3 6 -0.012861758 -0.001549646 0.001012765 4 6 0.010881119 -0.000968637 0.000657117 5 1 0.000557118 -0.000491973 -0.002496047 6 1 0.000519685 0.001284623 -0.000230202 7 6 -0.003112810 -0.000385483 -0.019532480 8 6 -0.009069041 0.000552633 -0.007347230 9 1 0.002108239 -0.000587613 -0.000304927 10 6 0.009886562 -0.001888439 -0.000615686 11 6 0.005014669 0.010720562 0.000273982 12 1 -0.000671380 0.000535630 0.001019415 13 1 -0.001341717 -0.001042996 0.003311636 14 1 -0.001301059 -0.000499906 0.002775286 15 1 0.001183665 0.001356419 0.000030742 16 1 0.002038108 0.000456790 0.000082265 17 16 0.020903385 -0.004896248 0.024009555 18 8 -0.004899356 0.012219658 0.004897968 19 8 -0.011442559 -0.013788110 -0.008800709 ------------------------------------------------------------------- Cartesian Forces: Max 0.024009555 RMS 0.007004682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019954350 RMS 0.003705352 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.73D-03 DEPred=-4.34D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 4.0363D+00 9.6587D-01 Trust test= 1.32D+00 RLast= 3.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01449 0.01709 0.01799 0.01802 0.01803 Eigenvalues --- 0.01829 0.01841 0.02004 0.02154 0.02666 Eigenvalues --- 0.02964 0.04103 0.05789 0.05861 0.06687 Eigenvalues --- 0.08353 0.09235 0.11215 0.11781 0.15014 Eigenvalues --- 0.15693 0.15891 0.15998 0.15998 0.16077 Eigenvalues --- 0.16110 0.17956 0.19277 0.20106 0.22260 Eigenvalues --- 0.24862 0.24976 0.26421 0.33630 0.33675 Eigenvalues --- 0.33695 0.33920 0.36013 0.36520 0.37229 Eigenvalues --- 0.37230 0.37260 0.37492 0.38727 0.42260 Eigenvalues --- 0.43944 0.44685 0.49356 0.61356 0.73332 Eigenvalues --- 0.76068 RFO step: Lambda=-5.77890446D-03 EMin= 1.44940528D-02 Quartic linear search produced a step of 0.83379. Iteration 1 RMS(Cart)= 0.06919112 RMS(Int)= 0.00324370 Iteration 2 RMS(Cart)= 0.00410995 RMS(Int)= 0.00100565 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00100561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52667 -0.00130 -0.00248 0.00171 -0.00077 2.52590 R2 2.04349 -0.00085 -0.00282 -0.00130 -0.00412 2.03937 R3 2.04584 -0.00132 -0.00339 -0.00255 -0.00594 2.03990 R4 2.81404 -0.00224 0.00670 -0.01014 -0.00336 2.81068 R5 2.82222 0.00522 0.01771 0.00459 0.02249 2.84471 R6 2.53956 -0.01492 0.03233 -0.05324 -0.02090 2.51866 R7 2.87285 0.00083 0.01949 -0.00423 0.01512 2.88797 R8 2.04593 -0.00152 0.00048 -0.00546 -0.00498 2.04095 R9 2.04915 -0.00156 0.00088 -0.00593 -0.00506 2.04410 R10 2.07329 0.00058 0.00458 -0.00147 0.00311 2.07640 R11 2.76734 0.00897 0.02034 0.01422 0.03500 2.80234 R12 3.78854 -0.01766 -0.04333 -0.08525 -0.12864 3.65990 R13 2.81550 0.00770 0.01855 0.01505 0.03370 2.84920 R14 2.09193 0.00070 0.01375 -0.00046 0.01329 2.10521 R15 2.78769 -0.00305 -0.02392 -0.02675 -0.05103 2.73666 R16 2.55191 -0.00338 -0.00749 -0.00559 -0.01247 2.53944 R17 2.04314 -0.00038 -0.00201 -0.00183 -0.00384 2.03930 R18 2.05260 -0.00016 0.00110 -0.00226 -0.00116 2.05145 R19 3.09189 0.01412 0.03273 0.04317 0.07519 3.16709 R20 2.70337 0.01995 0.01119 0.02590 0.03709 2.74047 A1 2.16363 -0.00075 -0.00120 -0.00481 -0.00615 2.15748 A2 2.16442 -0.00077 0.00050 -0.00393 -0.00358 2.16084 A3 1.95500 0.00153 0.00067 0.00904 0.00956 1.96456 A4 2.16959 -0.00028 -0.00540 0.00413 -0.00203 2.16756 A5 2.14322 0.00002 0.00459 -0.00153 0.00230 2.14551 A6 1.96859 0.00030 0.00343 -0.00088 0.00152 1.97012 A7 2.18821 -0.00067 0.00117 0.00078 0.00176 2.18996 A8 1.96204 0.00136 -0.00743 0.00560 -0.00281 1.95923 A9 2.12954 -0.00064 0.00754 -0.00339 0.00394 2.13348 A10 2.16723 -0.00128 0.00158 -0.00961 -0.00804 2.15919 A11 2.15748 -0.00071 0.00395 -0.00597 -0.00203 2.15545 A12 1.95848 0.00199 -0.00553 0.01560 0.01007 1.96854 A13 1.98636 0.00079 0.00338 0.00249 0.00587 1.99224 A14 1.97144 -0.00184 -0.02952 -0.01616 -0.04697 1.92447 A15 1.73567 0.00190 0.02136 0.02258 0.04513 1.78080 A16 2.01038 0.00055 0.00559 0.00119 0.00647 2.01684 A17 1.93159 -0.00238 -0.01690 -0.01491 -0.03248 1.89911 A18 1.79730 0.00108 0.02014 0.00808 0.02975 1.82704 A19 1.95713 -0.00086 -0.03418 -0.01899 -0.05573 1.90140 A20 2.00219 -0.00021 -0.01337 -0.00462 -0.02229 1.97990 A21 1.84210 0.00117 0.02854 0.01548 0.04466 1.88676 A22 2.01390 0.00016 -0.01003 -0.00184 -0.01582 1.99808 A23 1.84109 -0.00180 0.01462 -0.00200 0.01425 1.85533 A24 1.78072 0.00178 0.03433 0.01898 0.05323 1.83394 A25 2.00868 0.00052 -0.00217 0.00201 -0.00134 2.00734 A26 2.07627 0.00051 0.00887 0.00253 0.00876 2.08503 A27 2.18784 -0.00075 0.00076 0.00402 0.00213 2.18997 A28 2.04190 -0.00031 0.00181 -0.00398 -0.00314 2.03876 A29 2.07492 0.00043 0.00674 0.00013 0.00405 2.07897 A30 2.16232 0.00003 -0.00216 0.00806 0.00308 2.16540 A31 1.67830 0.00180 -0.00550 0.00648 0.00029 1.67859 A32 1.82968 0.00051 -0.01398 0.00065 -0.01323 1.81646 A33 2.03003 -0.00116 0.01008 -0.00179 0.00827 2.03830 A34 2.06311 -0.00312 0.00643 -0.00861 -0.00305 2.06006 D1 3.10987 0.00046 -0.00530 0.02263 0.01734 3.12721 D2 0.03717 -0.00029 -0.04346 -0.01030 -0.05377 -0.01660 D3 -0.01219 -0.00004 0.02470 0.00174 0.02644 0.01425 D4 -3.08489 -0.00079 -0.01347 -0.03120 -0.04467 -3.12956 D5 -0.05857 -0.00022 0.00086 0.01288 0.01387 -0.04471 D6 -3.11274 -0.00090 -0.01444 -0.02538 -0.03959 3.13086 D7 3.02021 0.00045 0.03579 0.04286 0.07869 3.09890 D8 -0.03395 -0.00023 0.02049 0.00460 0.02523 -0.00872 D9 -0.03656 0.00083 0.03061 0.03236 0.06304 0.02648 D10 -2.37168 0.00109 0.04958 0.04453 0.09387 -2.27781 D11 2.01740 -0.00051 0.02463 0.02917 0.05434 2.07173 D12 -3.11644 0.00017 -0.00303 0.00267 -0.00067 -3.11711 D13 0.83163 0.00043 0.01594 0.01483 0.03016 0.86179 D14 -1.06248 -0.00117 -0.00900 -0.00052 -0.00937 -1.07185 D15 -3.10633 -0.00029 0.00078 -0.01461 -0.01393 -3.12026 D16 0.03045 -0.00005 -0.00497 -0.00898 -0.01405 0.01640 D17 -0.06008 0.00054 0.01658 0.02755 0.04424 -0.01584 D18 3.07670 0.00078 0.01083 0.03319 0.04412 3.12082 D19 -0.79183 -0.00026 -0.05433 -0.01769 -0.07032 -0.86216 D20 -3.13353 0.00061 0.01543 0.00944 0.02374 -3.10979 D21 1.20399 -0.00215 -0.03645 -0.02049 -0.05701 1.14698 D22 2.43382 -0.00091 -0.06865 -0.05470 -0.12168 2.31214 D23 0.09213 -0.00004 0.00111 -0.02757 -0.02762 0.06451 D24 -1.85353 -0.00279 -0.05076 -0.05750 -0.10837 -1.96191 D25 -0.81767 0.00002 -0.02378 -0.01839 -0.04150 -0.85916 D26 2.41661 -0.00172 -0.07748 -0.06695 -0.14414 2.27247 D27 -3.14124 0.00019 -0.00323 -0.00651 -0.00941 3.13254 D28 0.09304 -0.00155 -0.05693 -0.05507 -0.11205 -0.01901 D29 1.03747 0.00208 0.00096 0.00570 0.00670 1.04417 D30 -2.01145 0.00034 -0.05273 -0.04286 -0.09594 -2.10738 D31 1.13567 -0.00134 -0.00711 -0.01474 -0.02126 1.11441 D32 -0.94697 -0.00089 -0.01195 -0.01537 -0.02662 -0.97359 D33 -3.05289 -0.00040 0.00146 -0.00600 -0.00470 -3.05759 D34 1.14766 0.00004 -0.00337 -0.00663 -0.01006 1.13759 D35 -0.89527 -0.00035 0.01165 -0.00756 0.00332 -0.89195 D36 -2.97790 0.00010 0.00682 -0.00818 -0.00204 -2.97995 D37 0.86370 0.00015 0.05221 0.01318 0.06396 0.92766 D38 -2.42398 0.00200 0.09611 0.07328 0.16841 -2.25557 D39 -3.08345 -0.00091 -0.01956 -0.01556 -0.03460 -3.11805 D40 -0.08795 0.00095 0.02435 0.04453 0.06985 -0.01809 D41 -1.13275 0.00021 0.02605 0.00526 0.03105 -1.10170 D42 1.86276 0.00206 0.06995 0.06536 0.13550 1.99826 D43 -0.97553 0.00136 0.01273 0.00519 0.01920 -0.95634 D44 1.09923 0.00008 -0.00630 -0.01011 -0.01639 1.08284 D45 -3.07342 0.00032 0.00278 -0.00444 -0.00231 -3.07573 D46 -0.04846 0.00045 -0.01027 0.00389 -0.00653 -0.05499 D47 2.99536 0.00230 0.04729 0.05462 0.10175 3.09711 D48 -3.03325 -0.00167 -0.05841 -0.06045 -0.11882 3.13112 D49 0.01057 0.00019 -0.00086 -0.00972 -0.01054 0.00003 D50 -0.11830 -0.00059 -0.00499 0.00660 0.00191 -0.11639 D51 1.80007 0.00067 -0.02116 0.01048 -0.01079 1.78928 Item Value Threshold Converged? Maximum Force 0.019954 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.233074 0.001800 NO RMS Displacement 0.069844 0.001200 NO Predicted change in Energy=-4.463558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394437 -0.965428 0.430189 2 6 0 -1.866423 0.193746 0.025039 3 6 0 -2.626578 1.468075 -0.077208 4 6 0 -3.927974 1.614460 0.170473 5 1 0 0.152841 -0.595225 -0.331012 6 1 0 -1.837151 -1.887737 0.488692 7 6 0 -0.422702 0.339703 -0.375534 8 6 0 -1.752197 2.626890 -0.554862 9 1 0 -4.455887 2.551162 0.068730 10 6 0 -0.490058 2.659706 0.269264 11 6 0 0.187648 1.500279 0.317015 12 1 0 -2.294402 3.598631 -0.607763 13 1 0 -0.181108 3.585182 0.730356 14 1 0 1.133658 1.369665 0.833243 15 1 0 -3.429629 -1.088551 0.710316 16 1 0 -4.569433 0.804685 0.491172 17 16 0 -0.571019 0.894263 -2.225239 18 8 0 -1.341974 2.349834 -1.915808 19 8 0 -1.367088 -0.148484 -2.843308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336649 0.000000 3 C 2.496653 1.487348 0.000000 4 C 3.012476 2.507902 1.332820 0.000000 5 H 2.684233 2.196970 3.470849 4.667682 0.000000 6 H 1.079187 2.132698 3.493553 4.091233 2.510492 7 C 2.498058 1.505354 2.493850 3.769624 1.098782 8 C 3.779887 2.503901 1.528249 2.507016 3.749840 9 H 4.092265 3.502091 2.130903 1.080025 5.594633 10 C 4.098067 2.834605 2.470778 3.594658 3.371680 11 C 3.572070 2.451833 2.841886 4.119813 2.193693 12 H 4.681665 3.489534 2.220608 2.685357 4.863540 13 H 5.069219 3.852220 3.333861 4.270389 4.325948 14 H 4.250008 3.322117 3.870139 5.110705 2.485615 15 H 1.079469 2.134831 2.793103 2.801080 3.763221 16 H 2.804929 2.810123 2.130218 1.081690 4.993557 17 S 3.719489 2.689339 3.027972 4.186558 2.516077 18 O 4.195515 2.947991 2.410012 3.403049 3.663253 19 O 3.526843 2.931530 3.442511 4.330010 2.970083 6 7 8 9 10 6 H 0.000000 7 C 2.776516 0.000000 8 C 4.634444 2.651592 0.000000 9 H 5.170877 4.621093 2.775705 0.000000 10 C 4.747846 2.408883 1.507732 3.972379 0.000000 11 C 3.950688 1.482933 2.406745 4.767433 1.343814 12 H 5.613513 3.765343 1.114032 2.495366 2.215043 13 H 5.723087 3.437222 2.244645 4.447548 1.079149 14 H 4.422113 2.223560 3.440292 5.763976 2.149123 15 H 1.795495 3.501512 4.268367 3.835668 4.783831 16 H 3.835950 4.261780 3.514461 1.800425 4.486831 17 S 4.087546 1.936735 2.680920 4.806226 3.057104 18 O 4.897329 2.694092 1.448177 3.698024 2.365654 19 O 3.787899 2.687024 3.617733 5.030779 4.282898 11 12 13 14 15 11 C 0.000000 12 H 3.379182 0.000000 13 H 2.157232 2.501351 0.000000 14 H 1.085580 4.335480 2.578315 0.000000 15 H 4.465582 4.999575 5.691843 5.184739 0.000000 16 H 4.810822 3.766903 5.200555 5.741207 2.220703 17 S 2.721376 3.591641 4.016045 3.533587 4.551998 18 O 2.836721 2.043917 3.142591 3.827109 4.803887 19 O 3.888865 4.460767 5.302630 4.698460 4.214978 16 17 18 19 16 H 0.000000 17 S 4.834690 0.000000 18 O 4.312486 1.675949 0.000000 19 O 4.720414 1.450192 2.665048 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 1.479404 -1.940856 -0.862522 2 6 0 0.856380 -0.796649 -0.563751 3 6 0 1.366096 0.202168 0.413366 4 6 0 2.470475 0.071717 1.148034 5 1 0 -0.855308 -1.120526 -1.902372 6 1 0 1.094547 -2.665205 -1.563841 7 6 0 -0.447244 -0.385834 -1.194534 8 6 0 0.445755 1.416295 0.533420 9 1 0 2.804538 0.808009 1.864085 10 6 0 0.127504 1.927778 -0.848737 11 6 0 -0.358145 1.006265 -1.697733 12 1 0 0.825395 2.192326 1.236780 13 1 0 0.261009 2.975352 -1.070837 14 1 0 -0.672886 1.221717 -2.714101 15 1 0 2.408570 -2.254376 -0.411294 16 1 0 3.126080 -0.786897 1.093101 17 16 0 -1.622613 -0.278453 0.341018 18 8 0 -0.810399 0.974234 1.102522 19 8 0 -1.523537 -1.589291 0.953345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3438353 1.1261529 0.9712573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7684808613 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997316 0.023478 0.013450 0.068031 Ang= 8.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308819215412E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001208236 0.000074370 -0.001315098 2 6 -0.002489174 -0.000773612 0.002386023 3 6 0.002052422 -0.001390329 -0.003109545 4 6 -0.000077622 0.000485370 0.000944291 5 1 0.000383606 -0.000493286 0.001014069 6 1 0.000699058 -0.000153997 0.000171187 7 6 -0.002604271 0.004427929 -0.012567402 8 6 -0.004445902 0.000358371 0.003772218 9 1 -0.000055939 0.000572569 -0.000217251 10 6 0.001950065 0.000210601 -0.000233464 11 6 0.003217648 0.000786511 0.002579328 12 1 0.002420743 -0.002584260 -0.002814628 13 1 -0.000408835 0.000443053 -0.000011688 14 1 -0.000366105 -0.000840524 -0.000576448 15 1 -0.000445685 0.000551962 0.000104520 16 1 0.000049790 -0.000393153 0.000088936 17 16 0.006280843 -0.005044882 0.014381149 18 8 -0.004056286 0.003880740 -0.001740075 19 8 -0.003312591 -0.000117433 -0.002856121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014381149 RMS 0.003306101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009940085 RMS 0.001423645 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.86D-03 DEPred=-4.46D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 4.0363D+00 1.4897D+00 Trust test= 1.09D+00 RLast= 4.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01465 0.01730 0.01799 0.01802 0.01804 Eigenvalues --- 0.01830 0.01842 0.02018 0.02144 0.02693 Eigenvalues --- 0.02960 0.04334 0.05961 0.06362 0.06705 Eigenvalues --- 0.07937 0.08999 0.11057 0.11515 0.14533 Eigenvalues --- 0.15681 0.15984 0.15997 0.16000 0.16074 Eigenvalues --- 0.16180 0.17996 0.18342 0.19932 0.20769 Eigenvalues --- 0.24457 0.25096 0.25455 0.33643 0.33687 Eigenvalues --- 0.33813 0.33934 0.36100 0.36602 0.37229 Eigenvalues --- 0.37230 0.37262 0.37618 0.38669 0.42266 Eigenvalues --- 0.43813 0.44600 0.49439 0.61561 0.72646 Eigenvalues --- 0.75871 RFO step: Lambda=-1.08519466D-03 EMin= 1.46517433D-02 Quartic linear search produced a step of 0.15989. Iteration 1 RMS(Cart)= 0.01507639 RMS(Int)= 0.00022046 Iteration 2 RMS(Cart)= 0.00019418 RMS(Int)= 0.00013859 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52590 -0.00130 -0.00012 -0.00354 -0.00366 2.52224 R2 2.03937 0.00050 -0.00066 0.00079 0.00013 2.03950 R3 2.03990 0.00039 -0.00095 0.00041 -0.00054 2.03936 R4 2.81068 -0.00104 -0.00054 -0.00361 -0.00409 2.80659 R5 2.84471 0.00027 0.00360 0.00058 0.00419 2.84890 R6 2.51866 0.00031 -0.00334 0.00923 0.00589 2.52455 R7 2.88797 -0.00098 0.00242 -0.00135 0.00110 2.88907 R8 2.04095 0.00054 -0.00080 0.00164 0.00084 2.04179 R9 2.04410 0.00029 -0.00081 0.00089 0.00009 2.04418 R10 2.07640 0.00066 0.00050 0.00302 0.00352 2.07992 R11 2.80234 0.00167 0.00560 0.00434 0.00995 2.81229 R12 3.65990 -0.00994 -0.02057 -0.04124 -0.06187 3.59803 R13 2.84920 0.00235 0.00539 0.00597 0.01141 2.86061 R14 2.10521 -0.00330 0.00212 -0.00921 -0.00709 2.09813 R15 2.73666 -0.00122 -0.00816 -0.00301 -0.01119 2.72547 R16 2.53944 0.00090 -0.00199 0.00315 0.00122 2.54066 R17 2.03930 0.00026 -0.00061 0.00102 0.00040 2.03970 R18 2.05145 -0.00049 -0.00018 -0.00118 -0.00136 2.05009 R19 3.16709 0.00238 0.01202 0.01173 0.02364 3.19072 R20 2.74047 0.00312 0.00593 0.00586 0.01179 2.75226 A1 2.15748 -0.00020 -0.00098 -0.00228 -0.00329 2.15419 A2 2.16084 -0.00050 -0.00057 -0.00399 -0.00458 2.15626 A3 1.96456 0.00070 0.00153 0.00658 0.00809 1.97265 A4 2.16756 0.00155 -0.00033 0.00652 0.00610 2.17365 A5 2.14551 -0.00122 0.00037 -0.00367 -0.00341 2.14210 A6 1.97012 -0.00033 0.00024 -0.00284 -0.00270 1.96741 A7 2.18996 0.00028 0.00028 0.00121 0.00129 2.19125 A8 1.95923 0.00053 -0.00045 0.00116 0.00053 1.95976 A9 2.13348 -0.00080 0.00063 -0.00174 -0.00131 2.13217 A10 2.15919 -0.00018 -0.00129 -0.00144 -0.00273 2.15645 A11 2.15545 -0.00020 -0.00032 -0.00129 -0.00162 2.15383 A12 1.96854 0.00038 0.00161 0.00271 0.00431 1.97285 A13 1.99224 -0.00066 0.00094 -0.00529 -0.00439 1.98785 A14 1.92447 0.00087 -0.00751 0.00250 -0.00526 1.91920 A15 1.78080 0.00015 0.00722 0.00792 0.01529 1.79608 A16 2.01684 -0.00075 0.00103 -0.00728 -0.00633 2.01052 A17 1.89911 0.00015 -0.00519 0.00396 -0.00129 1.89783 A18 1.82704 0.00043 0.00476 0.00086 0.00577 1.83282 A19 1.90140 0.00053 -0.00891 0.00595 -0.00322 1.89818 A20 1.97990 0.00078 -0.00356 0.01050 0.00652 1.98642 A21 1.88676 0.00024 0.00714 -0.00112 0.00602 1.89278 A22 1.99808 0.00021 -0.00253 0.00512 0.00212 2.00020 A23 1.85533 -0.00046 0.00228 -0.00199 0.00059 1.85592 A24 1.83394 -0.00147 0.00851 -0.02078 -0.01231 1.82164 A25 2.00734 -0.00005 -0.00021 0.00087 0.00050 2.00784 A26 2.08503 -0.00051 0.00140 -0.00278 -0.00188 2.08315 A27 2.18997 0.00057 0.00034 0.00225 0.00209 2.19206 A28 2.03876 -0.00130 -0.00050 -0.00688 -0.00747 2.03129 A29 2.07897 -0.00033 0.00065 -0.00209 -0.00183 2.07715 A30 2.16540 0.00163 0.00049 0.00899 0.00910 2.17450 A31 1.67859 0.00253 0.00005 0.01020 0.01009 1.68867 A32 1.81646 0.00224 -0.00211 0.01393 0.01194 1.82840 A33 2.03830 -0.00295 0.00132 -0.02032 -0.01908 2.01923 A34 2.06006 -0.00302 -0.00049 -0.01409 -0.01466 2.04540 D1 3.12721 0.00007 0.00277 0.00738 0.01017 3.13738 D2 -0.01660 0.00044 -0.00860 0.01464 0.00604 -0.01056 D3 0.01425 -0.00028 0.00423 -0.00706 -0.00282 0.01143 D4 -3.12956 0.00009 -0.00714 0.00021 -0.00695 -3.13651 D5 -0.04471 0.00030 0.00222 0.01841 0.02067 -0.02404 D6 3.13086 0.00001 -0.00633 -0.00221 -0.00852 3.12233 D7 3.09890 -0.00003 0.01258 0.01180 0.02444 3.12334 D8 -0.00872 -0.00032 0.00403 -0.00883 -0.00475 -0.01347 D9 0.02648 -0.00027 0.01008 -0.00748 0.00261 0.02908 D10 -2.27781 0.00057 0.01501 0.00527 0.02022 -2.25759 D11 2.07173 -0.00031 0.00869 -0.00039 0.00838 2.08012 D12 -3.11711 0.00006 -0.00011 -0.00095 -0.00107 -3.11818 D13 0.86179 0.00090 0.00482 0.01180 0.01655 0.87833 D14 -1.07185 0.00003 -0.00150 0.00615 0.00471 -1.06714 D15 -3.12026 -0.00009 -0.00223 -0.00593 -0.00817 -3.12843 D16 0.01640 -0.00016 -0.00225 -0.01199 -0.01425 0.00216 D17 -0.01584 0.00025 0.00707 0.01670 0.02378 0.00794 D18 3.12082 0.00018 0.00706 0.01064 0.01770 3.13853 D19 -0.86216 0.00039 -0.01124 0.00872 -0.00240 -0.86455 D20 -3.10979 -0.00095 0.00380 -0.01140 -0.00773 -3.11752 D21 1.14698 0.00025 -0.00912 0.00888 -0.00019 1.14679 D22 2.31214 0.00010 -0.01946 -0.01121 -0.03051 2.28163 D23 0.06451 -0.00125 -0.00442 -0.03132 -0.03584 0.02867 D24 -1.96191 -0.00005 -0.01733 -0.01104 -0.02831 -1.99021 D25 -0.85916 -0.00023 -0.00664 -0.01095 -0.01750 -0.87666 D26 2.27247 -0.00026 -0.02305 -0.00742 -0.03036 2.24210 D27 3.13254 0.00056 -0.00150 0.00087 -0.00064 3.13190 D28 -0.01901 0.00052 -0.01792 0.00440 -0.01351 -0.03252 D29 1.04417 0.00050 0.00107 -0.00050 0.00058 1.04475 D30 -2.10738 0.00047 -0.01534 0.00303 -0.01229 -2.11967 D31 1.11441 0.00012 -0.00340 -0.00607 -0.00941 1.10500 D32 -0.97359 0.00178 -0.00426 0.00828 0.00408 -0.96951 D33 -3.05759 -0.00048 -0.00075 -0.00620 -0.00697 -3.06456 D34 1.13759 0.00117 -0.00161 0.00815 0.00653 1.14412 D35 -0.89195 -0.00104 0.00053 -0.01219 -0.01181 -0.90375 D36 -2.97995 0.00061 -0.00033 0.00217 0.00169 -2.97826 D37 0.92766 -0.00058 0.01023 -0.01040 -0.00032 0.92734 D38 -2.25557 -0.00032 0.02693 -0.00186 0.02496 -2.23061 D39 -3.11805 0.00110 -0.00553 0.01297 0.00749 -3.11056 D40 -0.01809 0.00136 0.01117 0.02150 0.03276 0.01467 D41 -1.10170 -0.00088 0.00496 -0.01099 -0.00606 -1.10775 D42 1.99826 -0.00062 0.02167 -0.00246 0.01922 2.01748 D43 -0.95634 0.00005 0.00307 -0.01032 -0.00709 -0.96343 D44 1.08284 0.00055 -0.00262 -0.00499 -0.00755 1.07529 D45 -3.07573 -0.00019 -0.00037 -0.01067 -0.01104 -3.08678 D46 -0.05499 0.00033 -0.00104 0.01097 0.00993 -0.04506 D47 3.09711 0.00039 0.01627 0.00732 0.02367 3.12078 D48 3.13112 0.00009 -0.01900 0.00199 -0.01705 3.11407 D49 0.00003 0.00014 -0.00168 -0.00166 -0.00331 -0.00328 D50 -0.11639 -0.00024 0.00031 0.00991 0.01029 -0.10609 D51 1.78928 0.00295 -0.00172 0.02597 0.02411 1.81339 Item Value Threshold Converged? Maximum Force 0.009940 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.057212 0.001800 NO RMS Displacement 0.015106 0.001200 NO Predicted change in Energy=-6.528279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390230 -0.965321 0.427697 2 6 0 -1.871981 0.193080 0.014202 3 6 0 -2.631017 1.465291 -0.091224 4 6 0 -3.928914 1.620534 0.184608 5 1 0 0.147458 -0.595894 -0.343328 6 1 0 -1.822411 -1.880745 0.493842 7 6 0 -0.427718 0.341245 -0.391906 8 6 0 -1.756313 2.624354 -0.569547 9 1 0 -4.452321 2.560530 0.085271 10 6 0 -0.493465 2.657589 0.264480 11 6 0 0.183702 1.497360 0.318236 12 1 0 -2.293149 3.594066 -0.634306 13 1 0 -0.200263 3.578956 0.744207 14 1 0 1.115742 1.352512 0.854183 15 1 0 -3.422730 -1.087219 0.717046 16 1 0 -4.566763 0.814408 0.521448 17 16 0 -0.551512 0.889297 -2.211110 18 8 0 -1.340961 2.353953 -1.923974 19 8 0 -1.351066 -0.143144 -2.856070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334711 0.000000 3 C 2.497025 1.485184 0.000000 4 C 3.018822 2.509509 1.335934 0.000000 5 H 2.677838 2.197371 3.468712 4.669912 0.000000 6 H 1.079257 2.129146 3.491719 4.097796 2.496413 7 C 2.496060 1.507571 2.491669 3.771911 1.100644 8 C 3.779168 2.503046 1.528832 2.509302 3.747735 9 H 4.098914 3.502574 2.132568 1.080470 5.595058 10 C 4.092656 2.834916 2.473303 3.589453 3.371255 11 C 3.563973 2.453449 2.844526 4.116629 2.195607 12 H 4.682444 3.487786 2.222785 2.690943 4.857674 13 H 5.054363 3.845999 3.327776 4.248694 4.328166 14 H 4.224462 3.313056 3.865840 5.095951 2.483524 15 H 1.079184 2.130253 2.792027 2.805644 3.756599 16 H 2.813098 2.811619 2.132165 1.081736 4.996065 17 S 3.712653 2.679621 3.024901 4.204880 2.486557 18 O 4.201060 2.950912 2.411003 3.417824 3.662708 19 O 3.541040 2.936471 3.445245 4.359080 2.960478 6 7 8 9 10 6 H 0.000000 7 C 2.768927 0.000000 8 C 4.629372 2.647509 0.000000 9 H 5.177671 4.620644 2.775125 0.000000 10 C 4.734467 2.408446 1.513768 3.964099 0.000000 11 C 3.932800 1.488199 2.412869 4.762070 1.344461 12 H 5.609623 3.757583 1.110282 2.499602 2.218935 13 H 5.701086 3.438788 2.249113 4.421695 1.079363 14 H 4.383667 2.226582 3.448666 5.749249 2.154187 15 H 1.800146 3.498626 4.267088 3.842560 4.775876 16 H 3.846568 4.264949 3.516362 1.803410 4.478293 17 S 4.074934 1.903993 2.675200 4.825214 3.042823 18 O 4.900030 2.689282 1.442257 3.709488 2.366385 19 O 3.803069 2.675688 3.612680 5.057580 4.279885 11 12 13 14 15 11 C 0.000000 12 H 3.382056 0.000000 13 H 2.159149 2.506133 0.000000 14 H 1.084859 4.342891 2.588633 0.000000 15 H 4.454823 5.001653 5.670822 5.154496 0.000000 16 H 4.803607 3.772477 5.172878 5.717616 2.227837 17 S 2.703308 3.582651 4.011427 3.519990 4.552429 18 O 2.843564 2.026767 3.149764 3.841410 4.811488 19 O 3.888828 4.448650 5.304750 4.699798 4.236771 16 17 18 19 16 H 0.000000 17 S 4.857440 0.000000 18 O 4.330830 1.688459 0.000000 19 O 4.760802 1.456432 2.665408 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 1.457002 -1.966576 -0.839478 2 6 0 0.846833 -0.817030 -0.543352 3 6 0 1.366563 0.189019 0.417647 4 6 0 2.490266 0.073824 1.130907 5 1 0 -0.874317 -1.145022 -1.869438 6 1 0 1.060806 -2.687066 -1.538562 7 6 0 -0.459655 -0.402330 -1.170952 8 6 0 0.457260 1.413466 0.523586 9 1 0 2.832610 0.822183 1.831032 10 6 0 0.144621 1.909819 -0.871901 11 6 0 -0.348367 0.980633 -1.709250 12 1 0 0.834654 2.193390 1.217863 13 1 0 0.310986 2.948505 -1.113719 14 1 0 -0.642035 1.170736 -2.736157 15 1 0 2.389652 -2.278427 -0.395011 16 1 0 3.146600 -0.784149 1.073804 17 16 0 -1.624121 -0.255790 0.328294 18 8 0 -0.799411 1.000365 1.098245 19 8 0 -1.550609 -1.554423 0.983534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3500859 1.1236304 0.9700469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7774438609 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007281 -0.000565 0.005207 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317410210092E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000506443 -0.001090791 0.000043213 2 6 -0.000888787 0.000637762 0.001351590 3 6 -0.001810214 0.000798575 -0.000224486 4 6 0.003725359 -0.000137429 -0.000717812 5 1 0.000413849 -0.000655030 0.001623512 6 1 0.000150736 -0.000550553 0.000035864 7 6 -0.001128340 0.003574515 -0.006847713 8 6 -0.001597298 -0.000052103 0.004156779 9 1 0.000035122 0.000201082 -0.000020918 10 6 0.000265517 -0.001543828 0.000746669 11 6 0.000466866 0.001321814 0.001883157 12 1 0.001108745 -0.000899489 -0.001322747 13 1 -0.000129487 0.000343330 -0.000696655 14 1 -0.000237370 -0.000334390 -0.000986751 15 1 -0.000718512 -0.000153537 -0.000037650 16 1 0.000078673 -0.000154344 -0.000096956 17 16 0.003121074 -0.004612725 0.004711461 18 8 -0.002424470 0.000212181 -0.003100848 19 8 -0.000937906 0.003094960 -0.000499709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006847713 RMS 0.001879459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003912928 RMS 0.000856468 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -8.59D-04 DEPred=-6.53D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 4.0363D+00 4.1415D-01 Trust test= 1.32D+00 RLast= 1.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01523 0.01747 0.01795 0.01802 0.01804 Eigenvalues --- 0.01811 0.01880 0.02039 0.02142 0.02727 Eigenvalues --- 0.02985 0.04338 0.05270 0.06126 0.06465 Eigenvalues --- 0.07892 0.08547 0.11006 0.11555 0.12666 Eigenvalues --- 0.14718 0.15874 0.15998 0.16000 0.16006 Eigenvalues --- 0.16124 0.16309 0.18286 0.20057 0.21134 Eigenvalues --- 0.24841 0.25199 0.25512 0.33484 0.33671 Eigenvalues --- 0.33777 0.33906 0.36259 0.36654 0.37221 Eigenvalues --- 0.37234 0.37237 0.37300 0.39136 0.42310 Eigenvalues --- 0.43829 0.44443 0.49451 0.65197 0.72477 Eigenvalues --- 0.76502 RFO step: Lambda=-5.59158907D-04 EMin= 1.52349604D-02 Quartic linear search produced a step of 0.46545. Iteration 1 RMS(Cart)= 0.01095629 RMS(Int)= 0.00017742 Iteration 2 RMS(Cart)= 0.00016758 RMS(Int)= 0.00005278 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52224 0.00159 -0.00170 0.00585 0.00414 2.52638 R2 2.03950 0.00055 0.00006 0.00153 0.00159 2.04109 R3 2.03936 0.00069 -0.00025 0.00202 0.00177 2.04114 R4 2.80659 -0.00049 -0.00190 -0.00070 -0.00255 2.80404 R5 2.84890 0.00044 0.00195 0.00322 0.00520 2.85410 R6 2.52455 -0.00391 0.00274 -0.00792 -0.00518 2.51937 R7 2.88907 -0.00144 0.00051 -0.00336 -0.00284 2.88623 R8 2.04179 0.00016 0.00039 0.00055 0.00094 2.04273 R9 2.04418 0.00004 0.00004 0.00017 0.00021 2.04439 R10 2.07992 0.00085 0.00164 0.00424 0.00587 2.08579 R11 2.81229 0.00057 0.00463 0.00276 0.00737 2.81966 R12 3.59803 -0.00329 -0.02880 -0.01489 -0.04373 3.55430 R13 2.86061 0.00011 0.00531 0.00002 0.00533 2.86593 R14 2.09813 -0.00124 -0.00330 -0.00323 -0.00653 2.09160 R15 2.72547 0.00134 -0.00521 0.01663 0.01145 2.73692 R16 2.54066 -0.00082 0.00057 -0.00446 -0.00393 2.53674 R17 2.03970 -0.00005 0.00019 -0.00022 -0.00003 2.03967 R18 2.05009 -0.00065 -0.00063 -0.00235 -0.00298 2.04710 R19 3.19072 0.00034 0.01100 0.00528 0.01628 3.20701 R20 2.75226 -0.00146 0.00549 -0.00026 0.00523 2.75749 A1 2.15419 0.00019 -0.00153 0.00119 -0.00040 2.15379 A2 2.15626 -0.00008 -0.00213 -0.00114 -0.00334 2.15292 A3 1.97265 -0.00012 0.00376 -0.00035 0.00335 1.97599 A4 2.17365 0.00118 0.00284 0.00561 0.00842 2.18207 A5 2.14210 -0.00040 -0.00159 -0.00126 -0.00287 2.13923 A6 1.96741 -0.00078 -0.00126 -0.00430 -0.00554 1.96188 A7 2.19125 0.00014 0.00060 0.00047 0.00099 2.19225 A8 1.95976 0.00055 0.00025 0.00204 0.00222 1.96198 A9 2.13217 -0.00069 -0.00061 -0.00253 -0.00321 2.12896 A10 2.15645 -0.00006 -0.00127 -0.00066 -0.00194 2.15451 A11 2.15383 -0.00014 -0.00075 -0.00107 -0.00183 2.15200 A12 1.97285 0.00019 0.00201 0.00170 0.00370 1.97655 A13 1.98785 -0.00070 -0.00204 -0.00691 -0.00910 1.97875 A14 1.91920 0.00013 -0.00245 0.00240 -0.00017 1.91903 A15 1.79608 0.00069 0.00712 0.00689 0.01403 1.81011 A16 2.01052 -0.00032 -0.00294 -0.00821 -0.01125 1.99927 A17 1.89783 0.00017 -0.00060 0.00781 0.00729 1.90511 A18 1.83282 0.00024 0.00269 0.00070 0.00331 1.83613 A19 1.89818 0.00017 -0.00150 0.00208 0.00056 1.89874 A20 1.98642 0.00035 0.00303 0.00800 0.01104 1.99746 A21 1.89278 0.00023 0.00280 -0.00356 -0.00086 1.89192 A22 2.00020 0.00011 0.00099 0.00221 0.00308 2.00328 A23 1.85592 -0.00013 0.00027 0.00057 0.00096 1.85688 A24 1.82164 -0.00079 -0.00573 -0.01077 -0.01648 1.80516 A25 2.00784 0.00012 0.00023 0.00040 0.00063 2.00848 A26 2.08315 -0.00059 -0.00087 -0.00357 -0.00451 2.07864 A27 2.19206 0.00047 0.00097 0.00298 0.00388 2.19594 A28 2.03129 -0.00049 -0.00348 -0.00170 -0.00517 2.02612 A29 2.07715 -0.00035 -0.00085 -0.00283 -0.00371 2.07343 A30 2.17450 0.00085 0.00423 0.00475 0.00896 2.18346 A31 1.68867 0.00073 0.00470 0.00102 0.00562 1.69429 A32 1.82840 0.00204 0.00556 0.01092 0.01663 1.84503 A33 2.01923 -0.00245 -0.00888 -0.02974 -0.03866 1.98056 A34 2.04540 -0.00129 -0.00682 -0.00446 -0.01133 2.03407 D1 3.13738 -0.00018 0.00473 -0.01408 -0.00936 3.12802 D2 -0.01056 0.00009 0.00281 -0.00377 -0.00095 -0.01152 D3 0.01143 0.00007 -0.00131 0.01197 0.01065 0.02208 D4 -3.13651 0.00034 -0.00323 0.02229 0.01906 -3.11745 D5 -0.02404 0.00000 0.00962 0.00665 0.01632 -0.00772 D6 3.12233 -0.00001 -0.00397 0.01170 0.00777 3.13011 D7 3.12334 -0.00025 0.01138 -0.00277 0.00866 3.13200 D8 -0.01347 -0.00026 -0.00221 0.00229 0.00011 -0.01336 D9 0.02908 -0.00067 0.00121 -0.02541 -0.02414 0.00495 D10 -2.25759 0.00026 0.00941 -0.01013 -0.00072 -2.25831 D11 2.08012 -0.00039 0.00390 -0.01517 -0.01122 2.06889 D12 -3.11818 -0.00042 -0.00050 -0.01617 -0.01664 -3.13482 D13 0.87833 0.00052 0.00770 -0.00089 0.00678 0.88511 D14 -1.06714 -0.00013 0.00219 -0.00593 -0.00373 -1.07088 D15 -3.12843 -0.00003 -0.00380 0.00052 -0.00327 -3.13170 D16 0.00216 -0.00010 -0.00663 -0.00370 -0.01031 -0.00816 D17 0.00794 -0.00002 0.01107 -0.00500 0.00606 0.01400 D18 3.13853 -0.00009 0.00824 -0.00921 -0.00098 3.13754 D19 -0.86455 0.00008 -0.00112 -0.00088 -0.00201 -0.86657 D20 -3.11752 -0.00049 -0.00360 -0.01198 -0.01563 -3.13314 D21 1.14679 0.00014 -0.00009 -0.00100 -0.00104 1.14575 D22 2.28163 0.00007 -0.01420 0.00397 -0.01022 2.27141 D23 0.02867 -0.00050 -0.01668 -0.00714 -0.02383 0.00484 D24 -1.99021 0.00013 -0.01317 0.00385 -0.00925 -1.99946 D25 -0.87666 -0.00042 -0.00814 -0.00310 -0.01123 -0.88790 D26 2.24210 -0.00024 -0.01413 0.00717 -0.00693 2.23517 D27 3.13190 0.00072 -0.00030 0.01162 0.01125 -3.14003 D28 -0.03252 0.00091 -0.00629 0.02188 0.01556 -0.01696 D29 1.04475 0.00054 0.00027 0.00613 0.00639 1.05114 D30 -2.11967 0.00072 -0.00572 0.01639 0.01069 -2.10898 D31 1.10500 -0.00003 -0.00438 -0.00522 -0.00967 1.09533 D32 -0.96951 0.00175 0.00190 0.02321 0.02508 -0.94442 D33 -3.06456 -0.00039 -0.00324 -0.00585 -0.00909 -3.07365 D34 1.14412 0.00139 0.00304 0.02259 0.02566 1.16978 D35 -0.90375 -0.00055 -0.00550 -0.01091 -0.01652 -0.92028 D36 -2.97826 0.00124 0.00079 0.01752 0.01823 -2.96003 D37 0.92734 -0.00004 -0.00015 -0.00262 -0.00278 0.92456 D38 -2.23061 -0.00024 0.01162 -0.01412 -0.00254 -2.23314 D39 -3.11056 0.00067 0.00348 0.01182 0.01531 -3.09525 D40 0.01467 0.00047 0.01525 0.00031 0.01556 0.03023 D41 -1.10775 -0.00033 -0.00282 0.00020 -0.00257 -1.11032 D42 2.01748 -0.00053 0.00895 -0.01131 -0.00232 2.01516 D43 -0.96343 -0.00027 -0.00330 -0.01153 -0.01475 -0.97818 D44 1.07529 -0.00002 -0.00351 -0.01057 -0.01402 1.06126 D45 -3.08678 -0.00036 -0.00514 -0.01316 -0.01821 -3.10499 D46 -0.04506 0.00020 0.00462 0.00387 0.00852 -0.03654 D47 3.12078 0.00003 0.01102 -0.00691 0.00412 3.12490 D48 3.11407 0.00043 -0.00794 0.01628 0.00835 3.12242 D49 -0.00328 0.00026 -0.00154 0.00549 0.00395 0.00067 D50 -0.10609 0.00026 0.00479 0.01351 0.01834 -0.08776 D51 1.81339 0.00228 0.01122 0.01768 0.02875 1.84214 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.039540 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-3.873284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389321 -0.972917 0.424895 2 6 0 -1.876795 0.192444 0.016774 3 6 0 -2.633029 1.464649 -0.089835 4 6 0 -3.925212 1.625814 0.195981 5 1 0 0.144484 -0.593563 -0.327761 6 1 0 -1.816907 -1.887138 0.481073 7 6 0 -0.431640 0.345528 -0.394536 8 6 0 -1.760648 2.622060 -0.571589 9 1 0 -4.444117 2.568920 0.097088 10 6 0 -0.494523 2.659495 0.262415 11 6 0 0.181959 1.501561 0.322011 12 1 0 -2.289855 3.590572 -0.655230 13 1 0 -0.204623 3.585457 0.735216 14 1 0 1.111461 1.349970 0.857309 15 1 0 -3.425530 -1.101689 0.701219 16 1 0 -4.563437 0.820772 0.535050 17 16 0 -0.534716 0.879635 -2.195011 18 8 0 -1.346134 2.346724 -1.931732 19 8 0 -1.355330 -0.127441 -2.859581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336903 0.000000 3 C 2.503211 1.483834 0.000000 4 C 3.027336 2.506527 1.333192 0.000000 5 H 2.670312 2.195923 3.465173 4.665015 0.000000 6 H 1.080099 2.131624 3.496637 4.106953 2.484875 7 C 2.498455 1.510325 2.488250 3.767344 1.103753 8 C 3.783129 2.502537 1.527329 2.503399 3.745558 9 H 4.107828 3.499319 2.129412 1.080968 5.589012 10 C 4.100130 2.838548 2.474862 3.583648 3.367346 11 C 3.570028 2.458744 2.845195 4.110982 2.193889 12 H 4.690628 3.488478 2.226429 2.694295 4.851827 13 H 5.064383 3.850306 3.328016 4.239547 4.326199 14 H 4.223536 3.313010 3.864122 5.087388 2.473207 15 H 1.080123 2.131156 2.799985 2.818549 3.749932 16 H 2.820680 2.807392 2.128740 1.081846 4.990922 17 S 3.706132 2.676826 3.029344 4.215340 2.473509 18 O 4.202611 2.952828 2.413864 3.420309 3.666054 19 O 3.545666 2.940691 3.440750 4.360580 2.979400 6 7 8 9 10 6 H 0.000000 7 C 2.769558 0.000000 8 C 4.630781 2.642008 0.000000 9 H 5.187112 4.613582 2.766036 0.000000 10 C 4.740083 2.406238 1.516587 3.954090 0.000000 11 C 3.937518 1.492098 2.414076 4.752938 1.342383 12 H 5.614283 3.748497 1.106829 2.500119 2.220854 13 H 5.710810 3.438752 2.248797 4.406116 1.079347 14 H 4.381297 2.226473 3.450938 5.738311 2.155908 15 H 1.803625 3.501213 4.272958 3.856924 4.788512 16 H 3.857346 4.261658 3.510685 1.806120 4.473398 17 S 4.057151 1.880852 2.678517 4.836406 3.034544 18 O 4.895798 2.684037 1.448316 3.709849 2.374310 19 O 3.803887 2.674574 3.599853 5.054984 4.272570 11 12 13 14 15 11 C 0.000000 12 H 3.380655 0.000000 13 H 2.159354 2.506303 0.000000 14 H 1.083281 4.344769 2.596996 0.000000 15 H 4.464827 5.014680 5.687243 5.159387 0.000000 16 H 4.798712 3.775941 5.165540 5.708622 2.240156 17 S 2.689947 3.577795 4.002082 3.499681 4.546493 18 O 2.851092 2.016736 3.154381 3.848642 4.811223 19 O 3.890942 4.422230 5.294554 4.699263 4.232515 16 17 18 19 16 H 0.000000 17 S 4.866959 0.000000 18 O 4.331810 1.697075 0.000000 19 O 4.765981 1.459200 2.642438 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 1.450587 -1.977591 -0.834599 2 6 0 0.849431 -0.820617 -0.539075 3 6 0 1.369866 0.190306 0.414311 4 6 0 2.499560 0.087464 1.114751 5 1 0 -0.868979 -1.149286 -1.866146 6 1 0 1.041626 -2.700920 -1.524643 7 6 0 -0.463701 -0.405131 -1.158862 8 6 0 0.459857 1.412219 0.521759 9 1 0 2.841702 0.843167 1.807820 10 6 0 0.139387 1.907013 -0.875565 11 6 0 -0.351999 0.977071 -1.709675 12 1 0 0.821101 2.192504 1.218702 13 1 0 0.302236 2.946940 -1.114357 14 1 0 -0.648710 1.155340 -2.736164 15 1 0 2.378331 -2.297083 -0.383065 16 1 0 3.157762 -0.769235 1.057929 17 16 0 -1.624580 -0.256980 0.313557 18 8 0 -0.798024 0.995418 1.106253 19 8 0 -1.545691 -1.537186 1.009340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3526505 1.1234711 0.9702441 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8085988317 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002116 -0.001241 -0.000065 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321827460050E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839280 0.001612500 -0.001994502 2 6 -0.000217693 -0.002040155 0.001288450 3 6 0.000935074 0.000847190 0.000125376 4 6 -0.000053231 -0.000028038 -0.000472021 5 1 0.000081932 -0.000144267 0.001256788 6 1 -0.000154879 0.000071989 0.000440733 7 6 -0.000318634 0.000847522 -0.000815658 8 6 0.002235352 -0.001147765 -0.000565818 9 1 -0.000231179 -0.000022567 0.000164705 10 6 -0.001811308 0.000300652 -0.000033237 11 6 -0.000101700 -0.000771050 0.000538133 12 1 -0.000136720 0.000295301 -0.000095310 13 1 -0.000040098 0.000268283 -0.000416267 14 1 0.000198531 -0.000051851 -0.000503200 15 1 -0.000014776 -0.000107039 0.000428625 16 1 -0.000218411 0.000060548 0.000131236 17 16 0.000110009 -0.002566345 -0.001288643 18 8 -0.001703549 -0.000628273 0.001310764 19 8 0.000601999 0.003203367 0.000499846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203367 RMS 0.000976505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777020 RMS 0.000545957 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.42D-04 DEPred=-3.87D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 4.0363D+00 3.5841D-01 Trust test= 1.14D+00 RLast= 1.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01519 0.01721 0.01786 0.01800 0.01805 Eigenvalues --- 0.01808 0.01944 0.02037 0.02138 0.02748 Eigenvalues --- 0.02962 0.03762 0.04476 0.06197 0.06424 Eigenvalues --- 0.07885 0.08354 0.11400 0.11581 0.13512 Eigenvalues --- 0.14581 0.15975 0.15999 0.16004 0.16034 Eigenvalues --- 0.16144 0.16278 0.18694 0.20861 0.21125 Eigenvalues --- 0.24989 0.25348 0.26729 0.33515 0.33674 Eigenvalues --- 0.33773 0.34072 0.36264 0.36617 0.37202 Eigenvalues --- 0.37231 0.37241 0.37291 0.39568 0.42464 Eigenvalues --- 0.43792 0.45788 0.49484 0.65272 0.73774 Eigenvalues --- 0.76037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.60107978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18719 -0.18719 Iteration 1 RMS(Cart)= 0.00866777 RMS(Int)= 0.00011251 Iteration 2 RMS(Cart)= 0.00010293 RMS(Int)= 0.00004235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52638 -0.00198 0.00078 -0.00678 -0.00600 2.52038 R2 2.04109 -0.00012 0.00030 0.00000 0.00030 2.04139 R3 2.04114 0.00014 0.00033 0.00078 0.00111 2.04225 R4 2.80404 0.00005 -0.00048 0.00022 -0.00026 2.80377 R5 2.85410 -0.00045 0.00097 -0.00064 0.00035 2.85445 R6 2.51937 0.00045 -0.00097 0.00228 0.00131 2.52068 R7 2.88623 -0.00076 -0.00053 -0.00124 -0.00180 2.88444 R8 2.04273 0.00008 0.00018 0.00075 0.00093 2.04366 R9 2.04439 0.00012 0.00004 0.00076 0.00080 2.04519 R10 2.08579 0.00024 0.00110 0.00161 0.00271 2.08850 R11 2.81966 -0.00036 0.00138 0.00101 0.00239 2.82204 R12 3.55430 0.00079 -0.00819 -0.00570 -0.01389 3.54041 R13 2.86593 -0.00140 0.00100 -0.00140 -0.00039 2.86554 R14 2.09160 0.00033 -0.00122 -0.00028 -0.00151 2.09010 R15 2.73692 -0.00162 0.00214 -0.01424 -0.01209 2.72484 R16 2.53674 0.00070 -0.00074 0.00095 0.00022 2.53695 R17 2.03967 0.00004 -0.00001 0.00000 -0.00001 2.03966 R18 2.04710 -0.00007 -0.00056 -0.00074 -0.00130 2.04580 R19 3.20701 -0.00032 0.00305 0.00136 0.00441 3.21142 R20 2.75749 -0.00278 0.00098 -0.00480 -0.00382 2.75366 A1 2.15379 0.00020 -0.00007 0.00202 0.00173 2.15552 A2 2.15292 0.00010 -0.00062 0.00077 -0.00006 2.15286 A3 1.97599 -0.00028 0.00063 -0.00161 -0.00119 1.97480 A4 2.18207 0.00010 0.00158 0.00230 0.00386 2.18593 A5 2.13923 0.00008 -0.00054 -0.00010 -0.00066 2.13857 A6 1.96188 -0.00018 -0.00104 -0.00220 -0.00321 1.95867 A7 2.19225 -0.00005 0.00019 0.00066 0.00085 2.19310 A8 1.96198 0.00007 0.00042 -0.00076 -0.00037 1.96161 A9 2.12896 -0.00001 -0.00060 0.00011 -0.00048 2.12848 A10 2.15451 0.00021 -0.00036 0.00172 0.00135 2.15586 A11 2.15200 0.00012 -0.00034 0.00107 0.00072 2.15272 A12 1.97655 -0.00032 0.00069 -0.00266 -0.00198 1.97458 A13 1.97875 -0.00034 -0.00170 -0.00463 -0.00646 1.97229 A14 1.91903 -0.00002 -0.00003 -0.00191 -0.00198 1.91704 A15 1.81011 0.00020 0.00263 0.00539 0.00802 1.81814 A16 1.99927 -0.00012 -0.00211 -0.00677 -0.00893 1.99034 A17 1.90511 0.00053 0.00136 0.00906 0.01047 1.91559 A18 1.83613 -0.00020 0.00062 0.00088 0.00147 1.83760 A19 1.89874 0.00014 0.00010 -0.00228 -0.00219 1.89656 A20 1.99746 -0.00008 0.00207 0.00178 0.00385 2.00131 A21 1.89192 0.00009 -0.00016 0.00167 0.00148 1.89340 A22 2.00328 -0.00012 0.00058 -0.00040 0.00017 2.00345 A23 1.85688 0.00013 0.00018 0.00602 0.00621 1.86309 A24 1.80516 -0.00016 -0.00308 -0.00632 -0.00938 1.79578 A25 2.00848 -0.00001 0.00012 -0.00170 -0.00158 2.00689 A26 2.07864 -0.00031 -0.00084 -0.00244 -0.00329 2.07536 A27 2.19594 0.00032 0.00073 0.00406 0.00478 2.20072 A28 2.02612 -0.00024 -0.00097 -0.00184 -0.00281 2.02331 A29 2.07343 -0.00007 -0.00069 -0.00201 -0.00271 2.07072 A30 2.18346 0.00032 0.00168 0.00397 0.00564 2.18910 A31 1.69429 -0.00060 0.00105 -0.00223 -0.00123 1.69307 A32 1.84503 0.00156 0.00311 0.01322 0.01635 1.86137 A33 1.98056 -0.00126 -0.00724 -0.02002 -0.02718 1.95338 A34 2.03407 0.00068 -0.00212 0.00178 -0.00039 2.03368 D1 3.12802 0.00028 -0.00175 0.02060 0.01884 -3.13633 D2 -0.01152 0.00039 -0.00018 0.02336 0.02319 0.01167 D3 0.02208 -0.00038 0.00199 -0.02285 -0.02086 0.00122 D4 -3.11745 -0.00027 0.00357 -0.02009 -0.01651 -3.13396 D5 -0.00772 -0.00007 0.00306 0.00294 0.00601 -0.00171 D6 3.13011 0.00004 0.00146 0.00544 0.00691 3.13702 D7 3.13200 -0.00017 0.00162 0.00043 0.00205 3.13405 D8 -0.01336 -0.00006 0.00002 0.00292 0.00295 -0.01041 D9 0.00495 -0.00046 -0.00452 -0.01394 -0.01841 -0.01346 D10 -2.25831 0.00000 -0.00013 0.00082 0.00068 -2.25763 D11 2.06889 0.00014 -0.00210 -0.00205 -0.00413 2.06476 D12 -3.13482 -0.00036 -0.00312 -0.01150 -0.01458 3.13379 D13 0.88511 0.00009 0.00127 0.00326 0.00451 0.88962 D14 -1.07088 0.00023 -0.00070 0.00039 -0.00030 -1.07118 D15 -3.13170 -0.00002 -0.00061 -0.00261 -0.00321 -3.13491 D16 -0.00816 0.00014 -0.00193 0.00725 0.00532 -0.00283 D17 0.01400 -0.00015 0.00113 -0.00532 -0.00420 0.00980 D18 3.13754 0.00001 -0.00018 0.00453 0.00434 -3.14130 D19 -0.86657 -0.00022 -0.00038 -0.00743 -0.00782 -0.87438 D20 -3.13314 -0.00012 -0.00292 -0.00636 -0.00930 3.14074 D21 1.14575 0.00006 -0.00019 -0.00064 -0.00084 1.14491 D22 2.27141 -0.00012 -0.00191 -0.00504 -0.00695 2.26446 D23 0.00484 -0.00001 -0.00446 -0.00396 -0.00843 -0.00360 D24 -1.99946 0.00017 -0.00173 0.00175 0.00003 -1.99943 D25 -0.88790 -0.00011 -0.00210 -0.00641 -0.00850 -0.89639 D26 2.23517 0.00003 -0.00130 0.00088 -0.00041 2.23476 D27 -3.14003 0.00047 0.00211 0.00734 0.00942 -3.13061 D28 -0.01696 0.00061 0.00291 0.01463 0.01750 0.00054 D29 1.05114 0.00001 0.00120 -0.00061 0.00059 1.05172 D30 -2.10898 0.00015 0.00200 0.00668 0.00867 -2.10031 D31 1.09533 -0.00025 -0.00181 -0.00633 -0.00816 1.08717 D32 -0.94442 0.00090 0.00470 0.01233 0.01704 -0.92739 D33 -3.07365 -0.00027 -0.00170 -0.00427 -0.00595 -3.07960 D34 1.16978 0.00088 0.00480 0.01439 0.01925 1.18903 D35 -0.92028 -0.00023 -0.00309 -0.00681 -0.00992 -0.93020 D36 -2.96003 0.00091 0.00341 0.01185 0.01528 -2.94476 D37 0.92456 0.00014 -0.00052 0.00439 0.00386 0.92842 D38 -2.23314 -0.00003 -0.00047 -0.00064 -0.00112 -2.23427 D39 -3.09525 0.00006 0.00287 0.00451 0.00737 -3.08788 D40 0.03023 -0.00011 0.00291 -0.00053 0.00238 0.03261 D41 -1.11032 -0.00011 -0.00048 0.00040 -0.00006 -1.11038 D42 2.01516 -0.00029 -0.00043 -0.00463 -0.00505 2.01012 D43 -0.97818 -0.00019 -0.00276 -0.00865 -0.01141 -0.98959 D44 1.06126 0.00009 -0.00263 -0.00734 -0.00995 1.05131 D45 -3.10499 -0.00007 -0.00341 -0.00812 -0.01154 -3.11653 D46 -0.03654 0.00000 0.00160 0.00190 0.00350 -0.03303 D47 3.12490 -0.00015 0.00077 -0.00583 -0.00509 3.11981 D48 3.12242 0.00019 0.00156 0.00740 0.00900 3.13141 D49 0.00067 0.00005 0.00074 -0.00033 0.00040 0.00107 D50 -0.08776 0.00026 0.00343 0.01030 0.01374 -0.07402 D51 1.84214 0.00134 0.00538 0.01817 0.02356 1.86570 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.050422 0.001800 NO RMS Displacement 0.008692 0.001200 NO Predicted change in Energy=-1.340524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388066 -0.975687 0.417429 2 6 0 -1.878651 0.189442 0.015183 3 6 0 -2.632884 1.462730 -0.090720 4 6 0 -3.924774 1.627474 0.197617 5 1 0 0.142135 -0.594466 -0.316117 6 1 0 -1.810885 -1.886052 0.488511 7 6 0 -0.434002 0.345142 -0.397597 8 6 0 -1.759980 2.616969 -0.576111 9 1 0 -4.442285 2.572246 0.102016 10 6 0 -0.497687 2.657042 0.263183 11 6 0 0.178377 1.498913 0.326235 12 1 0 -2.285644 3.585598 -0.669610 13 1 0 -0.211182 3.586781 0.730604 14 1 0 1.107546 1.342919 0.859451 15 1 0 -3.420802 -1.103568 0.709051 16 1 0 -4.564041 0.825558 0.543408 17 16 0 -0.524418 0.879005 -2.191150 18 8 0 -1.349692 2.341567 -1.930715 19 8 0 -1.356978 -0.100759 -2.876912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333728 0.000000 3 C 2.502804 1.483693 0.000000 4 C 3.030880 2.507556 1.333888 0.000000 5 H 2.661830 2.192681 3.461733 4.662691 0.000000 6 H 1.080257 2.129861 3.496503 4.110719 2.475866 7 C 2.495440 1.510510 2.485611 3.766184 1.105187 8 C 3.780051 2.501319 1.526379 2.502816 3.741518 9 H 4.111827 3.501073 2.131221 1.081458 5.587469 10 C 4.098053 2.838594 2.471982 3.578999 3.364115 11 C 3.566313 2.458217 2.842244 4.107179 2.190015 12 H 4.690145 3.488332 2.227613 2.696865 4.846856 13 H 5.064880 3.851518 3.324275 4.232461 4.324730 14 H 4.217892 3.310690 3.861087 5.083624 2.463217 15 H 1.080713 2.128746 2.801131 2.823852 3.742282 16 H 2.827582 2.809801 2.130134 1.082267 4.990325 17 S 3.703748 2.679057 3.032848 4.222420 2.476118 18 O 4.194779 2.949230 2.409257 3.416252 3.667801 19 O 3.561085 2.953061 3.440247 4.362693 3.008115 6 7 8 9 10 6 H 0.000000 7 C 2.767531 0.000000 8 C 4.627441 2.636528 0.000000 9 H 5.191345 4.612585 2.767059 0.000000 10 C 4.734445 2.405320 1.516378 3.948799 0.000000 11 C 3.929566 1.493361 2.412780 4.748982 1.342498 12 H 5.612985 3.742075 1.106033 2.504673 2.220160 13 H 5.706975 3.439580 2.246512 4.396207 1.079344 14 H 4.368191 2.225331 3.450615 5.734594 2.158524 15 H 1.803538 3.499201 4.272279 3.863098 4.783888 16 H 3.864674 4.263040 3.510731 1.805705 4.468567 17 S 4.059695 1.873503 2.674973 4.845137 3.030821 18 O 4.892660 2.678554 1.441921 3.708011 2.374579 19 O 3.836583 2.682855 3.583593 5.053522 4.266619 11 12 13 14 15 11 C 0.000000 12 H 3.378959 0.000000 13 H 2.162051 2.502797 0.000000 14 H 1.082593 4.345270 2.605871 0.000000 15 H 4.457975 5.017726 5.683441 5.149160 0.000000 16 H 4.794903 3.778932 5.158175 5.703897 2.248546 17 S 2.686156 3.569685 3.995849 3.490657 4.553109 18 O 2.852873 2.003499 3.151092 3.849719 4.809035 19 O 3.895692 4.395888 5.284408 4.703029 4.257244 16 17 18 19 16 H 0.000000 17 S 4.878443 0.000000 18 O 4.330313 1.699408 0.000000 19 O 4.779320 1.457176 2.619217 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 1.452450 -1.979812 -0.825057 2 6 0 0.854217 -0.823651 -0.534818 3 6 0 1.369058 0.191522 0.416870 4 6 0 2.498939 0.096279 1.119405 5 1 0 -0.850431 -1.153892 -1.873834 6 1 0 1.054056 -2.697510 -1.527303 7 6 0 -0.458888 -0.410017 -1.156351 8 6 0 0.452927 1.407909 0.521452 9 1 0 2.838989 0.856331 1.809505 10 6 0 0.141333 1.902486 -0.877729 11 6 0 -0.343124 0.970539 -1.713837 12 1 0 0.801217 2.189164 1.222623 13 1 0 0.301188 2.944219 -1.110584 14 1 0 -0.639087 1.141934 -2.740987 15 1 0 2.388064 -2.291956 -0.383318 16 1 0 3.164824 -0.754990 1.062482 17 16 0 -1.627959 -0.258299 0.299763 18 8 0 -0.798554 0.989045 1.102388 19 8 0 -1.553065 -1.518049 1.028312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567013 1.1210550 0.9717681 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9366015486 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001713 0.001499 -0.000222 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322853263843E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477915 -0.001154618 0.002005080 2 6 0.000923576 0.001319770 -0.000917609 3 6 -0.001253560 0.000667974 0.000509576 4 6 0.000611457 -0.000158337 0.000084900 5 1 -0.000026572 0.000109450 0.000364209 6 1 -0.000431746 -0.000186035 -0.000508240 7 6 0.000499078 -0.000815640 0.001435081 8 6 0.001240838 -0.000074112 0.000879912 9 1 0.000036939 -0.000265609 -0.000060868 10 6 -0.000779136 0.000247827 0.000055120 11 6 -0.000308776 -0.000027526 -0.000451675 12 1 -0.000933146 0.001050646 0.000821904 13 1 0.000130442 -0.000036240 -0.000026915 14 1 0.000201135 0.000211170 -0.000074919 15 1 -0.000134643 -0.000377258 -0.000489778 16 1 -0.000009181 0.000120563 -0.000199308 17 16 0.000546875 -0.001053149 -0.002101086 18 8 -0.000010337 -0.000560726 -0.001427721 19 8 0.000174672 0.000981849 0.000102338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101086 RMS 0.000738211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203342 RMS 0.000443390 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.03D-04 DEPred=-1.34D-04 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 4.0363D+00 2.6165D-01 Trust test= 7.65D-01 RLast= 8.72D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01483 0.01639 0.01786 0.01800 0.01804 Eigenvalues --- 0.01807 0.02020 0.02123 0.02261 0.02727 Eigenvalues --- 0.02885 0.03557 0.04602 0.06307 0.06743 Eigenvalues --- 0.07780 0.08219 0.11348 0.11608 0.13924 Eigenvalues --- 0.14524 0.15932 0.15999 0.16005 0.16012 Eigenvalues --- 0.16120 0.16267 0.18947 0.20961 0.22112 Eigenvalues --- 0.24948 0.25340 0.25942 0.33671 0.33682 Eigenvalues --- 0.33854 0.34355 0.36321 0.36971 0.37225 Eigenvalues --- 0.37231 0.37268 0.37771 0.39217 0.42458 Eigenvalues --- 0.43757 0.45377 0.49520 0.68702 0.73516 Eigenvalues --- 0.76894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.73848601D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76351 0.35928 -0.12279 Iteration 1 RMS(Cart)= 0.00605308 RMS(Int)= 0.00003427 Iteration 2 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52038 0.00220 0.00193 -0.00011 0.00182 2.52220 R2 2.04139 -0.00011 0.00013 -0.00034 -0.00022 2.04117 R3 2.04225 0.00004 -0.00005 0.00017 0.00012 2.04237 R4 2.80377 0.00050 -0.00025 0.00052 0.00027 2.80405 R5 2.85445 0.00047 0.00056 -0.00046 0.00010 2.85455 R6 2.52068 -0.00069 -0.00095 -0.00017 -0.00112 2.51957 R7 2.88444 0.00028 0.00008 -0.00086 -0.00079 2.88365 R8 2.04366 -0.00024 -0.00010 -0.00021 -0.00032 2.04334 R9 2.04519 -0.00015 -0.00016 -0.00001 -0.00017 2.04502 R10 2.08850 -0.00008 0.00008 -0.00013 -0.00005 2.08845 R11 2.82204 0.00013 0.00034 -0.00052 -0.00018 2.82186 R12 3.54041 0.00182 -0.00209 0.00619 0.00410 3.54451 R13 2.86554 -0.00055 0.00075 -0.00268 -0.00193 2.86361 R14 2.09010 0.00129 -0.00045 0.00205 0.00161 2.09171 R15 2.72484 0.00179 0.00426 0.00202 0.00628 2.73112 R16 2.53695 0.00031 -0.00053 0.00138 0.00084 2.53779 R17 2.03966 -0.00001 0.00000 0.00021 0.00021 2.03987 R18 2.04580 0.00011 -0.00006 0.00022 0.00016 2.04597 R19 3.21142 0.00052 0.00096 -0.00023 0.00073 3.21214 R20 2.75366 -0.00081 0.00155 -0.00204 -0.00049 2.75317 A1 2.15552 0.00021 -0.00046 0.00124 0.00075 2.15628 A2 2.15286 0.00015 -0.00039 0.00060 0.00019 2.15304 A3 1.97480 -0.00036 0.00069 -0.00179 -0.00112 1.97368 A4 2.18593 -0.00045 0.00012 -0.00110 -0.00098 2.18495 A5 2.13857 0.00038 -0.00020 0.00049 0.00029 2.13886 A6 1.95867 0.00007 0.00008 0.00058 0.00066 1.95933 A7 2.19310 -0.00024 -0.00008 -0.00083 -0.00092 2.19218 A8 1.96161 -0.00002 0.00036 0.00033 0.00069 1.96230 A9 2.12848 0.00026 -0.00028 0.00052 0.00023 2.12871 A10 2.15586 0.00004 -0.00056 0.00070 0.00015 2.15600 A11 2.15272 0.00006 -0.00039 0.00047 0.00007 2.15279 A12 1.97458 -0.00009 0.00092 -0.00120 -0.00028 1.97430 A13 1.97229 0.00001 0.00041 -0.00089 -0.00050 1.97179 A14 1.91704 -0.00022 0.00045 0.00226 0.00269 1.91974 A15 1.81814 0.00026 -0.00017 -0.00167 -0.00184 1.81629 A16 1.99034 0.00018 0.00073 -0.00158 -0.00086 1.98949 A17 1.91559 -0.00003 -0.00158 0.00470 0.00313 1.91872 A18 1.83760 -0.00020 0.00006 -0.00290 -0.00285 1.83475 A19 1.89656 0.00008 0.00059 0.00204 0.00262 1.89918 A20 2.00131 -0.00032 0.00045 -0.00140 -0.00096 2.00035 A21 1.89340 -0.00003 -0.00046 -0.00260 -0.00307 1.89033 A22 2.00345 -0.00005 0.00034 -0.00008 0.00024 2.00369 A23 1.86309 -0.00016 -0.00135 -0.00023 -0.00156 1.86153 A24 1.79578 0.00051 0.00020 0.00206 0.00225 1.79803 A25 2.00689 0.00004 0.00045 -0.00023 0.00022 2.00712 A26 2.07536 0.00009 0.00022 -0.00029 -0.00007 2.07529 A27 2.20072 -0.00013 -0.00065 0.00042 -0.00023 2.20049 A28 2.02331 0.00027 0.00003 0.00115 0.00118 2.02449 A29 2.07072 0.00005 0.00019 -0.00048 -0.00029 2.07043 A30 2.18910 -0.00032 -0.00023 -0.00063 -0.00087 2.18824 A31 1.69307 -0.00040 0.00098 -0.00133 -0.00036 1.69271 A32 1.86137 0.00056 -0.00182 0.00484 0.00303 1.86441 A33 1.95338 -0.00034 0.00168 -0.00841 -0.00673 1.94665 A34 2.03368 0.00027 -0.00130 0.00186 0.00055 2.03422 D1 -3.13633 -0.00053 -0.00560 -0.01013 -0.01574 3.13112 D2 0.01167 -0.00054 -0.00560 -0.00573 -0.01133 0.00034 D3 0.00122 0.00050 0.00624 0.00437 0.01062 0.01184 D4 -3.13396 0.00049 0.00624 0.00877 0.01502 -3.11894 D5 -0.00171 -0.00009 0.00058 0.00102 0.00161 -0.00010 D6 3.13702 -0.00008 -0.00068 0.00601 0.00534 -3.14083 D7 3.13405 -0.00007 0.00058 -0.00299 -0.00241 3.13164 D8 -0.01041 -0.00006 -0.00068 0.00201 0.00133 -0.00908 D9 -0.01346 -0.00024 0.00139 -0.00998 -0.00859 -0.02205 D10 -2.25763 -0.00030 -0.00025 -0.00902 -0.00927 -2.26690 D11 2.06476 -0.00011 -0.00040 -0.00583 -0.00623 2.05854 D12 3.13379 -0.00025 0.00140 -0.00610 -0.00469 3.12910 D13 0.88962 -0.00031 -0.00023 -0.00514 -0.00538 0.88424 D14 -1.07118 -0.00012 -0.00039 -0.00194 -0.00233 -1.07351 D15 -3.13491 0.00010 0.00036 0.00416 0.00452 -3.13040 D16 -0.00283 -0.00014 -0.00253 0.00080 -0.00173 -0.00456 D17 0.00980 0.00009 0.00174 -0.00128 0.00045 0.01026 D18 -3.14130 -0.00015 -0.00115 -0.00465 -0.00580 3.13609 D19 -0.87438 0.00005 0.00160 0.00039 0.00199 -0.87239 D20 3.14074 0.00030 0.00028 -0.00014 0.00013 3.14088 D21 1.14491 -0.00012 0.00007 -0.00018 -0.00011 1.14480 D22 2.26446 0.00005 0.00039 0.00517 0.00557 2.27003 D23 -0.00360 0.00031 -0.00093 0.00464 0.00371 0.00011 D24 -1.99943 -0.00011 -0.00114 0.00460 0.00347 -1.99596 D25 -0.89639 0.00023 0.00063 0.00458 0.00521 -0.89118 D26 2.23476 0.00012 -0.00075 0.00868 0.00793 2.24269 D27 -3.13061 0.00027 -0.00085 0.00514 0.00429 -3.12632 D28 0.00054 0.00016 -0.00223 0.00925 0.00701 0.00755 D29 1.05172 0.00033 0.00065 0.00220 0.00284 1.05457 D30 -2.10031 0.00022 -0.00074 0.00630 0.00557 -2.09475 D31 1.08717 -0.00018 0.00074 -0.00147 -0.00074 1.08643 D32 -0.92739 0.00019 -0.00095 0.00679 0.00584 -0.92155 D33 -3.07960 -0.00004 0.00029 -0.00107 -0.00078 -3.08038 D34 1.18903 0.00033 -0.00140 0.00719 0.00580 1.19483 D35 -0.93020 0.00004 0.00032 -0.00209 -0.00179 -0.93199 D36 -2.94476 0.00041 -0.00137 0.00617 0.00479 -2.93997 D37 0.92842 0.00002 -0.00125 -0.00122 -0.00248 0.92594 D38 -2.23427 0.00004 -0.00005 -0.00577 -0.00582 -2.24009 D39 -3.08788 -0.00039 0.00014 -0.00142 -0.00128 -3.08916 D40 0.03261 -0.00037 0.00135 -0.00596 -0.00461 0.02800 D41 -1.11038 0.00010 -0.00030 0.00091 0.00062 -1.10977 D42 2.01012 0.00012 0.00091 -0.00363 -0.00272 2.00740 D43 -0.98959 -0.00006 0.00089 -0.00302 -0.00212 -0.99171 D44 1.05131 -0.00007 0.00063 -0.00208 -0.00144 1.04987 D45 -3.11653 0.00005 0.00049 -0.00126 -0.00076 -3.11728 D46 -0.03303 -0.00005 0.00022 -0.00137 -0.00115 -0.03418 D47 3.11981 0.00007 0.00171 -0.00579 -0.00408 3.11572 D48 3.13141 -0.00008 -0.00110 0.00356 0.00246 3.13388 D49 0.00107 0.00003 0.00039 -0.00086 -0.00047 0.00059 D50 -0.07402 0.00016 -0.00100 0.00329 0.00229 -0.07172 D51 1.86570 0.00050 -0.00204 0.00563 0.00358 1.86927 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.023949 0.001800 NO RMS Displacement 0.006049 0.001200 NO Predicted change in Energy=-4.860671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389828 -0.976272 0.418463 2 6 0 -1.877532 0.190100 0.020302 3 6 0 -2.631722 1.463548 -0.086018 4 6 0 -3.923923 1.626495 0.199200 5 1 0 0.143743 -0.594297 -0.304662 6 1 0 -1.817682 -1.890553 0.477169 7 6 0 -0.432403 0.344806 -0.391364 8 6 0 -1.759965 2.617705 -0.572357 9 1 0 -4.443158 2.569751 0.099939 10 6 0 -0.495445 2.660160 0.261604 11 6 0 0.181530 1.502085 0.325321 12 1 0 -2.287460 3.586339 -0.665567 13 1 0 -0.205783 3.592037 0.723037 14 1 0 1.114591 1.349676 0.852920 15 1 0 -3.426135 -1.106322 0.696378 16 1 0 -4.563629 0.823202 0.540677 17 16 0 -0.524510 0.874985 -2.188187 18 8 0 -1.351599 2.337378 -1.930073 19 8 0 -1.363002 -0.099968 -2.873027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334692 0.000000 3 C 2.503145 1.483839 0.000000 4 C 3.029178 2.506582 1.333298 0.000000 5 H 2.662291 2.192357 3.462042 4.661726 0.000000 6 H 1.080142 2.131062 3.497118 4.108910 2.477646 7 C 2.496514 1.510563 2.486327 3.765926 1.105159 8 C 3.780889 2.501666 1.525963 2.502101 3.743356 9 H 4.109976 3.500218 2.130626 1.081291 5.586999 10 C 4.103283 2.840702 2.473136 3.581454 3.364626 11 C 3.572507 2.460503 2.843426 4.109273 2.189320 12 H 4.690737 3.488968 2.227248 2.695704 4.849609 13 H 5.072697 3.855094 3.327193 4.238198 4.324780 14 H 4.228444 3.315218 3.863863 5.088281 2.462026 15 H 1.080778 2.129779 2.801333 2.821927 3.742763 16 H 2.824616 2.808332 2.129566 1.082178 4.988311 17 S 3.701511 2.679022 3.034117 4.221420 2.480527 18 O 4.192114 2.948113 2.408907 3.414089 3.670521 19 O 3.557554 2.953004 3.438263 4.356325 3.018467 6 7 8 9 10 6 H 0.000000 7 C 2.769509 0.000000 8 C 4.629171 2.638417 0.000000 9 H 5.189388 4.612799 2.766552 0.000000 10 C 4.743814 2.406492 1.515356 3.952056 0.000000 11 C 3.940799 1.493266 2.412434 4.751679 1.342942 12 H 5.614524 3.744857 1.106883 2.503295 2.220083 13 H 5.719918 3.440603 2.245629 4.403257 1.079452 14 H 4.386172 2.225128 3.449984 5.739699 2.158528 15 H 1.802828 3.500198 4.272492 3.860517 4.792114 16 H 3.861182 4.261993 3.509930 1.805324 4.472406 17 S 4.052730 1.875672 2.678494 4.843920 3.031365 18 O 4.887479 2.680091 1.445246 3.705763 2.375002 19 O 3.825800 2.687469 3.582793 5.045125 4.265780 11 12 13 14 15 11 C 0.000000 12 H 3.379628 0.000000 13 H 2.162426 2.502326 0.000000 14 H 1.082679 4.345390 2.605463 0.000000 15 H 4.467294 5.017224 5.696135 5.164748 0.000000 16 H 4.798311 3.777683 5.166286 5.711117 2.245262 17 S 2.685045 3.574606 3.994894 3.487164 4.545956 18 O 2.852192 2.008659 3.150564 3.847428 4.802188 19 O 3.896355 4.395038 5.282209 4.703469 4.243809 16 17 18 19 16 H 0.000000 17 S 4.874819 0.000000 18 O 4.326022 1.699793 0.000000 19 O 4.769657 1.456917 2.613417 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 1.455488 -1.973410 -0.835428 2 6 0 0.856131 -0.817254 -0.543060 3 6 0 1.370592 0.195029 0.412131 4 6 0 2.500338 0.096950 1.113371 5 1 0 -0.846891 -1.144721 -1.884295 6 1 0 1.051887 -2.696259 -1.529188 7 6 0 -0.459003 -0.404564 -1.161048 8 6 0 0.452077 1.408298 0.525579 9 1 0 2.838909 0.852213 1.809172 10 6 0 0.130791 1.910025 -0.867745 11 6 0 -0.353703 0.981011 -1.707800 12 1 0 0.801755 2.186915 1.230328 13 1 0 0.281343 2.954767 -1.093722 14 1 0 -0.659073 1.159461 -2.731078 15 1 0 2.385775 -2.290862 -0.386128 16 1 0 3.165291 -0.754768 1.054001 17 16 0 -1.626158 -0.266430 0.300737 18 8 0 -0.798033 0.978277 1.109569 19 8 0 -1.541560 -1.525823 1.028321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552536 1.1219683 0.9718950 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9122155559 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002408 -0.001353 -0.001561 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323375350013E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442698 -0.000535531 -0.000034800 2 6 0.000718169 0.000425433 -0.000380661 3 6 -0.000377576 0.000368946 0.000499801 4 6 -0.000240429 -0.000114780 -0.000124926 5 1 -0.000066667 0.000186787 0.000147918 6 1 -0.000168395 0.000029834 0.000113828 7 6 0.000226309 -0.000547211 0.001151918 8 6 0.001379868 -0.000373438 -0.000668238 9 1 -0.000000188 -0.000127499 0.000078154 10 6 -0.000332664 -0.000181975 0.000016155 11 6 -0.000537486 0.000278031 -0.000436740 12 1 -0.000542751 0.000552731 0.000513193 13 1 0.000116117 -0.000106039 0.000046728 14 1 0.000122588 0.000184458 0.000007250 15 1 0.000074649 -0.000128684 0.000114883 16 1 -0.000027585 0.000107332 0.000020535 17 16 0.000122638 -0.000692009 -0.001313507 18 8 -0.000298104 0.000107211 0.000143670 19 8 0.000274203 0.000566402 0.000104839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379868 RMS 0.000432654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015766 RMS 0.000218659 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.22D-05 DEPred=-4.86D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 4.0363D+00 1.2455D-01 Trust test= 1.07D+00 RLast= 4.15D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01428 0.01586 0.01790 0.01799 0.01805 Eigenvalues --- 0.01807 0.02015 0.02119 0.02633 0.02867 Eigenvalues --- 0.02887 0.03782 0.04880 0.06167 0.06322 Eigenvalues --- 0.07821 0.08092 0.11387 0.11589 0.13288 Eigenvalues --- 0.14577 0.15881 0.15999 0.16005 0.16014 Eigenvalues --- 0.16126 0.16265 0.18914 0.20974 0.22876 Eigenvalues --- 0.24705 0.25330 0.25690 0.33479 0.33680 Eigenvalues --- 0.33777 0.33963 0.36370 0.36763 0.37215 Eigenvalues --- 0.37230 0.37254 0.37367 0.39049 0.42571 Eigenvalues --- 0.43723 0.45163 0.49538 0.64888 0.73730 Eigenvalues --- 0.76817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.05531599D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40199 -0.28464 -0.22996 0.11262 Iteration 1 RMS(Cart)= 0.00291267 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52220 0.00082 -0.00044 0.00243 0.00199 2.52420 R2 2.04117 -0.00011 -0.00023 -0.00011 -0.00035 2.04083 R3 2.04237 -0.00003 -0.00002 0.00005 0.00003 2.04241 R4 2.80405 0.00030 0.00037 0.00057 0.00093 2.80498 R5 2.85455 0.00006 -0.00051 0.00007 -0.00044 2.85411 R6 2.51957 0.00024 0.00029 -0.00041 -0.00012 2.51944 R7 2.88365 0.00031 -0.00021 0.00061 0.00041 2.88406 R8 2.04334 -0.00012 -0.00012 -0.00027 -0.00039 2.04295 R9 2.04502 -0.00006 0.00000 -0.00017 -0.00016 2.04486 R10 2.08845 -0.00018 -0.00036 -0.00059 -0.00095 2.08749 R11 2.82186 -0.00008 -0.00062 0.00004 -0.00058 2.82128 R12 3.54451 0.00102 0.00494 0.00061 0.00555 3.55006 R13 2.86361 -0.00040 -0.00142 -0.00057 -0.00199 2.86162 R14 2.09171 0.00070 0.00120 0.00131 0.00252 2.09422 R15 2.73112 0.00008 -0.00018 0.00162 0.00143 2.73255 R16 2.53779 -0.00035 0.00081 -0.00229 -0.00147 2.53632 R17 2.03987 -0.00004 0.00009 -0.00018 -0.00010 2.03977 R18 2.04597 0.00008 0.00025 0.00000 0.00025 2.04621 R19 3.21214 0.00042 -0.00102 0.00225 0.00122 3.21336 R20 2.75317 -0.00059 -0.00123 -0.00021 -0.00144 2.75173 A1 2.15628 0.00011 0.00055 0.00066 0.00117 2.15745 A2 2.15304 0.00011 0.00044 0.00053 0.00094 2.15398 A3 1.97368 -0.00022 -0.00097 -0.00100 -0.00200 1.97167 A4 2.18495 -0.00032 -0.00089 -0.00074 -0.00162 2.18333 A5 2.13886 0.00025 0.00036 0.00042 0.00079 2.13965 A6 1.95933 0.00006 0.00051 0.00033 0.00083 1.96016 A7 2.19218 -0.00009 -0.00038 -0.00015 -0.00054 2.19164 A8 1.96230 -0.00016 -0.00002 -0.00062 -0.00064 1.96165 A9 2.12871 0.00025 0.00040 0.00077 0.00117 2.12988 A10 2.15600 0.00005 0.00044 0.00011 0.00054 2.15655 A11 2.15279 0.00007 0.00032 0.00029 0.00061 2.15340 A12 1.97430 -0.00012 -0.00076 -0.00034 -0.00111 1.97319 A13 1.97179 0.00000 0.00007 0.00009 0.00019 1.97198 A14 1.91974 -0.00012 0.00087 0.00087 0.00174 1.92148 A15 1.81629 0.00017 -0.00138 -0.00029 -0.00167 1.81462 A16 1.98949 0.00012 -0.00013 -0.00050 -0.00061 1.98888 A17 1.91872 0.00001 0.00167 0.00081 0.00246 1.92118 A18 1.83475 -0.00019 -0.00135 -0.00104 -0.00237 1.83238 A19 1.89918 -0.00002 0.00073 -0.00026 0.00047 1.89965 A20 2.00035 -0.00025 -0.00118 -0.00215 -0.00333 1.99702 A21 1.89033 0.00014 -0.00096 0.00011 -0.00084 1.88949 A22 2.00369 -0.00001 -0.00023 -0.00080 -0.00101 2.00268 A23 1.86153 -0.00004 -0.00001 0.00082 0.00080 1.86233 A24 1.79803 0.00022 0.00166 0.00274 0.00439 1.80242 A25 2.00712 0.00006 -0.00017 -0.00009 -0.00026 2.00685 A26 2.07529 0.00013 0.00010 0.00109 0.00119 2.07648 A27 2.20049 -0.00019 0.00003 -0.00101 -0.00098 2.19951 A28 2.02449 0.00022 0.00073 0.00105 0.00177 2.02626 A29 2.07043 0.00007 -0.00002 0.00034 0.00032 2.07075 A30 2.18824 -0.00030 -0.00070 -0.00139 -0.00208 2.18615 A31 1.69271 -0.00036 -0.00092 -0.00031 -0.00122 1.69149 A32 1.86441 0.00033 0.00126 0.00144 0.00268 1.86708 A33 1.94665 -0.00004 -0.00154 -0.00285 -0.00439 1.94226 A34 2.03422 0.00023 0.00145 -0.00056 0.00090 2.03512 D1 3.13112 0.00011 -0.00306 0.00610 0.00304 3.13416 D2 0.00034 0.00002 -0.00173 0.00522 0.00349 0.00383 D3 0.01184 -0.00004 0.00062 -0.00525 -0.00463 0.00721 D4 -3.11894 -0.00013 0.00195 -0.00613 -0.00418 -3.12313 D5 -0.00010 -0.00004 -0.00049 0.00073 0.00023 0.00013 D6 -3.14083 -0.00004 0.00208 0.00249 0.00456 -3.13627 D7 3.13164 0.00004 -0.00170 0.00153 -0.00017 3.13148 D8 -0.00908 0.00004 0.00087 0.00329 0.00416 -0.00493 D9 -0.02205 -0.00009 -0.00289 -0.00294 -0.00584 -0.02789 D10 -2.26690 -0.00015 -0.00357 -0.00306 -0.00663 -2.27353 D11 2.05854 0.00004 -0.00172 -0.00209 -0.00382 2.05472 D12 3.12910 -0.00016 -0.00172 -0.00371 -0.00543 3.12366 D13 0.88424 -0.00022 -0.00240 -0.00383 -0.00622 0.87802 D14 -1.07351 -0.00004 -0.00055 -0.00286 -0.00341 -1.07692 D15 -3.13040 -0.00004 0.00181 -0.00181 -0.00001 -3.13040 D16 -0.00456 0.00003 0.00109 0.00299 0.00407 -0.00049 D17 0.01026 -0.00004 -0.00099 -0.00373 -0.00472 0.00553 D18 3.13609 0.00003 -0.00171 0.00106 -0.00064 3.13544 D19 -0.87239 -0.00003 0.00011 -0.00223 -0.00212 -0.87451 D20 3.14088 0.00021 0.00072 0.00088 0.00161 -3.14070 D21 1.14480 -0.00002 -0.00002 -0.00135 -0.00138 1.14343 D22 2.27003 -0.00003 0.00257 -0.00054 0.00203 2.27206 D23 0.00011 0.00021 0.00318 0.00257 0.00576 0.00588 D24 -1.99596 -0.00001 0.00244 0.00034 0.00278 -1.99319 D25 -0.89118 0.00010 0.00236 0.00235 0.00472 -0.88647 D26 2.24269 0.00003 0.00392 0.00235 0.00627 2.24896 D27 -3.12632 0.00010 0.00156 0.00189 0.00347 -3.12285 D28 0.00755 0.00003 0.00312 0.00189 0.00503 0.01258 D29 1.05457 0.00014 0.00049 0.00188 0.00237 1.05694 D30 -2.09475 0.00008 0.00205 0.00188 0.00393 -2.09081 D31 1.08643 -0.00007 -0.00016 -0.00063 -0.00078 1.08565 D32 -0.92155 0.00003 0.00152 0.00218 0.00370 -0.91784 D33 -3.08038 0.00004 0.00001 -0.00027 -0.00026 -3.08063 D34 1.19483 0.00013 0.00170 0.00254 0.00423 1.19906 D35 -0.93199 0.00008 -0.00002 -0.00105 -0.00106 -0.93305 D36 -2.93997 0.00017 0.00166 0.00175 0.00343 -2.93654 D37 0.92594 0.00012 -0.00023 0.00140 0.00117 0.92711 D38 -2.24009 0.00013 -0.00219 0.00103 -0.00115 -2.24124 D39 -3.08916 -0.00025 -0.00137 -0.00247 -0.00384 -3.09300 D40 0.02800 -0.00025 -0.00333 -0.00284 -0.00617 0.02183 D41 -1.10977 -0.00001 0.00053 0.00097 0.00149 -1.10828 D42 2.00740 -0.00001 -0.00142 0.00060 -0.00084 2.00656 D43 -0.99171 -0.00008 -0.00053 -0.00210 -0.00265 -0.99436 D44 1.04987 -0.00006 -0.00017 -0.00192 -0.00210 1.04777 D45 -3.11728 0.00002 0.00039 -0.00112 -0.00073 -3.11801 D46 -0.03418 -0.00008 -0.00101 -0.00144 -0.00245 -0.03663 D47 3.11572 -0.00001 -0.00270 -0.00145 -0.00414 3.11158 D48 3.13388 -0.00010 0.00111 -0.00107 0.00003 3.13390 D49 0.00059 -0.00003 -0.00059 -0.00108 -0.00166 -0.00107 D50 -0.07172 0.00008 0.00047 0.00219 0.00265 -0.06907 D51 1.86927 0.00027 0.00096 0.00283 0.00381 1.87309 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.013684 0.001800 NO RMS Displacement 0.002911 0.001200 NO Predicted change in Energy=-1.483601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392598 -0.977543 0.414923 2 6 0 -1.877046 0.189795 0.020273 3 6 0 -2.631161 1.464003 -0.084324 4 6 0 -3.923858 1.625677 0.199055 5 1 0 0.145154 -0.593896 -0.297420 6 1 0 -1.822541 -1.892760 0.475962 7 6 0 -0.431226 0.344079 -0.388249 8 6 0 -1.758943 2.617499 -0.572079 9 1 0 -4.443700 2.568545 0.101556 10 6 0 -0.494961 2.660961 0.260738 11 6 0 0.182112 1.503837 0.324281 12 1 0 -2.288978 3.586609 -0.661674 13 1 0 -0.203488 3.593067 0.720439 14 1 0 1.117446 1.354950 0.849123 15 1 0 -3.428680 -1.106585 0.694204 16 1 0 -4.563421 0.822509 0.540820 17 16 0 -0.522581 0.873040 -2.188535 18 8 0 -1.352057 2.334856 -1.930567 19 8 0 -1.363388 -0.097788 -2.874771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335747 0.000000 3 C 2.503459 1.484331 0.000000 4 C 3.027889 2.506624 1.333232 0.000000 5 H 2.663607 2.191892 3.462410 4.661529 0.000000 6 H 1.079959 2.132523 3.497948 4.107506 2.481329 7 C 2.497749 1.510328 2.487230 3.766418 1.104654 8 C 3.781537 2.501715 1.526179 2.503042 3.743538 9 H 4.108523 3.500396 2.130695 1.081084 5.587289 10 C 4.106520 2.841592 2.472877 3.582311 3.363834 11 C 3.576953 2.461556 2.843070 4.109686 2.188233 12 H 4.690553 3.488996 2.226180 2.694243 4.851217 13 H 5.077009 3.856590 3.327784 4.240710 4.322991 14 H 4.236681 3.318367 3.864617 5.090248 2.461283 15 H 1.080794 2.131279 2.801797 2.820572 3.744123 16 H 2.822855 2.808542 2.129777 1.082092 4.987938 17 S 3.701299 2.679595 3.036947 4.223237 2.484771 18 O 4.189993 2.946639 2.408964 3.413559 3.672384 19 O 3.557432 2.954289 3.439918 4.356001 3.027302 6 7 8 9 10 6 H 0.000000 7 C 2.772376 0.000000 8 C 4.630860 2.639141 0.000000 9 H 5.187860 4.613904 2.768412 0.000000 10 C 4.748175 2.406905 1.514306 3.953026 0.000000 11 C 3.946962 1.492957 2.410684 4.751983 1.342163 12 H 5.615627 3.747000 1.108215 2.502359 2.219496 13 H 5.724980 3.440491 2.245390 4.405912 1.079400 14 H 4.396635 2.225160 3.447819 5.740907 2.156784 15 H 1.801495 3.501551 4.273206 3.858507 4.794684 16 H 3.858667 4.262288 3.510788 1.804419 4.473334 17 S 4.054515 1.878610 2.680420 4.847105 3.032550 18 O 4.887277 2.681393 1.446005 3.707073 2.375452 19 O 3.828858 2.692018 3.582127 5.045411 4.265709 11 12 13 14 15 11 C 0.000000 12 H 3.378807 0.000000 13 H 2.161137 2.501909 0.000000 14 H 1.082809 4.343562 2.602036 0.000000 15 H 4.470902 5.016313 5.699937 5.172080 0.000000 16 H 4.799081 3.776153 5.168875 5.714087 2.243338 17 S 2.684910 3.579793 3.995309 3.485583 4.546923 18 O 2.851072 2.013652 3.151212 3.845170 4.800552 19 O 3.897141 4.396510 5.281412 4.704505 4.245077 16 17 18 19 16 H 0.000000 17 S 4.876506 0.000000 18 O 4.325252 1.700437 0.000000 19 O 4.770054 1.456153 2.609484 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 1.456376 -1.972240 -0.837722 2 6 0 0.856469 -0.814967 -0.546085 3 6 0 1.371974 0.196214 0.410475 4 6 0 2.501306 0.095442 1.111874 5 1 0 -0.842792 -1.137844 -1.892434 6 1 0 1.055949 -2.694467 -1.533680 7 6 0 -0.457735 -0.401269 -1.164802 8 6 0 0.451245 1.407658 0.528304 9 1 0 2.841414 0.848918 1.808540 10 6 0 0.128229 1.913497 -0.861988 11 6 0 -0.356273 0.987269 -1.703867 12 1 0 0.805158 2.185191 1.234227 13 1 0 0.275311 2.959279 -1.085170 14 1 0 -0.665906 1.171600 -2.724957 15 1 0 2.388052 -2.288894 -0.390704 16 1 0 3.166987 -0.755381 1.049492 17 16 0 -1.626984 -0.269647 0.299680 18 8 0 -0.797690 0.972373 1.112786 19 8 0 -1.540056 -1.527834 1.027547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3549744 1.1216154 0.9713046 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8754284111 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001298 -0.000260 -0.000400 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323530798352E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217071 0.000633587 0.000110550 2 6 -0.000006768 -0.000514627 0.000111866 3 6 -0.000069647 -0.000129648 0.000043833 4 6 -0.000163856 0.000018718 0.000206783 5 1 -0.000021781 0.000056462 -0.000036605 6 1 -0.000045665 0.000056223 -0.000115880 7 6 -0.000112820 -0.000291913 0.000357846 8 6 0.000437841 -0.000171396 -0.000867963 9 1 -0.000016320 -0.000023271 -0.000041592 10 6 -0.000395056 0.000574606 -0.000117789 11 6 0.000200795 -0.000561631 -0.000179394 12 1 -0.000044088 -0.000021511 0.000050565 13 1 0.000046782 0.000020332 0.000079688 14 1 0.000117473 0.000011388 0.000076109 15 1 0.000055970 0.000003002 -0.000135995 16 1 -0.000014101 0.000007999 -0.000042951 17 16 0.000041653 -0.000245533 -0.000123413 18 8 -0.000354175 0.000555948 0.000685989 19 8 0.000126692 0.000021264 -0.000061645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867963 RMS 0.000265120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734979 RMS 0.000135064 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.55D-05 DEPred=-1.48D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 4.0363D+00 8.5211D-02 Trust test= 1.05D+00 RLast= 2.84D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01285 0.01663 0.01789 0.01800 0.01807 Eigenvalues --- 0.01808 0.02047 0.02092 0.02470 0.02833 Eigenvalues --- 0.03085 0.03906 0.04833 0.05582 0.06310 Eigenvalues --- 0.07850 0.07953 0.11203 0.11480 0.13474 Eigenvalues --- 0.14715 0.15804 0.15999 0.16010 0.16015 Eigenvalues --- 0.16114 0.16242 0.19051 0.21019 0.23367 Eigenvalues --- 0.24407 0.25127 0.26216 0.32894 0.33680 Eigenvalues --- 0.33887 0.34182 0.35767 0.36709 0.37145 Eigenvalues --- 0.37230 0.37244 0.37278 0.39439 0.42836 Eigenvalues --- 0.44037 0.46444 0.49551 0.69542 0.74059 Eigenvalues --- 0.76792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.53272847D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73962 0.51156 -0.16957 -0.16498 0.08337 Iteration 1 RMS(Cart)= 0.00111906 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52420 -0.00073 -0.00090 0.00002 -0.00088 2.52332 R2 2.04083 -0.00008 -0.00007 -0.00011 -0.00018 2.04065 R3 2.04241 -0.00009 -0.00003 -0.00009 -0.00012 2.04228 R4 2.80498 0.00005 0.00002 0.00017 0.00018 2.80516 R5 2.85411 -0.00012 -0.00026 -0.00007 -0.00034 2.85376 R6 2.51944 0.00021 0.00029 -0.00025 0.00005 2.51949 R7 2.88406 0.00022 -0.00021 0.00075 0.00055 2.88461 R8 2.04295 -0.00001 0.00002 -0.00011 -0.00009 2.04287 R9 2.04486 -0.00001 0.00005 -0.00010 -0.00005 2.04481 R10 2.08749 -0.00006 -0.00003 -0.00027 -0.00031 2.08719 R11 2.82128 -0.00010 -0.00031 0.00017 -0.00014 2.82114 R12 3.55006 0.00013 0.00210 -0.00129 0.00080 3.55086 R13 2.86162 -0.00006 -0.00044 0.00023 -0.00021 2.86141 R14 2.09422 0.00000 0.00017 0.00036 0.00053 2.09475 R15 2.73255 -0.00064 -0.00074 -0.00242 -0.00316 2.72940 R16 2.53632 0.00056 0.00094 -0.00033 0.00061 2.53693 R17 2.03977 0.00006 0.00008 -0.00002 0.00006 2.03983 R18 2.04621 0.00014 0.00012 0.00017 0.00029 2.04650 R19 3.21336 0.00041 -0.00113 0.00204 0.00090 3.21426 R20 2.75173 -0.00006 -0.00050 -0.00015 -0.00065 2.75108 A1 2.15745 -0.00002 0.00006 0.00012 0.00016 2.15761 A2 2.15398 -0.00001 0.00008 0.00015 0.00020 2.15418 A3 1.97167 0.00003 -0.00014 -0.00030 -0.00045 1.97122 A4 2.18333 -0.00016 -0.00021 -0.00047 -0.00067 2.18265 A5 2.13965 0.00003 0.00005 0.00023 0.00029 2.13994 A6 1.96016 0.00012 0.00015 0.00024 0.00038 1.96054 A7 2.19164 -0.00003 -0.00010 0.00003 -0.00007 2.19157 A8 1.96165 -0.00004 0.00012 -0.00052 -0.00039 1.96126 A9 2.12988 0.00007 -0.00002 0.00048 0.00046 2.13034 A10 2.15655 0.00000 0.00017 0.00000 0.00016 2.15671 A11 2.15340 0.00001 0.00007 0.00013 0.00021 2.15360 A12 1.97319 -0.00002 -0.00025 -0.00014 -0.00039 1.97280 A13 1.97198 0.00005 0.00006 0.00029 0.00037 1.97235 A14 1.92148 0.00002 0.00008 -0.00037 -0.00029 1.92119 A15 1.81462 0.00000 -0.00054 0.00084 0.00030 1.81492 A16 1.98888 -0.00001 0.00015 -0.00022 -0.00005 1.98883 A17 1.92118 0.00005 0.00039 0.00003 0.00041 1.92159 A18 1.83238 -0.00012 -0.00026 -0.00053 -0.00077 1.83161 A19 1.89965 -0.00004 0.00031 -0.00112 -0.00081 1.89884 A20 1.99702 -0.00002 0.00002 -0.00124 -0.00122 1.99580 A21 1.88949 0.00010 -0.00036 0.00133 0.00099 1.89048 A22 2.00268 -0.00001 0.00008 -0.00053 -0.00043 2.00225 A23 1.86233 0.00001 -0.00017 0.00110 0.00091 1.86324 A24 1.80242 -0.00003 0.00003 0.00092 0.00095 1.80337 A25 2.00685 -0.00005 -0.00006 -0.00025 -0.00031 2.00654 A26 2.07648 0.00008 -0.00022 0.00075 0.00053 2.07701 A27 2.19951 -0.00003 0.00026 -0.00048 -0.00021 2.19929 A28 2.02626 -0.00002 0.00004 0.00018 0.00021 2.02647 A29 2.07075 0.00004 -0.00007 0.00025 0.00018 2.07093 A30 2.18615 -0.00002 0.00004 -0.00043 -0.00039 2.18576 A31 1.69149 -0.00004 -0.00034 0.00018 -0.00015 1.69133 A32 1.86708 0.00011 0.00001 0.00102 0.00102 1.86810 A33 1.94226 0.00001 0.00046 -0.00081 -0.00035 1.94191 A34 2.03512 0.00006 0.00082 -0.00064 0.00019 2.03531 D1 3.13416 -0.00011 -0.00243 -0.00117 -0.00360 3.13057 D2 0.00383 -0.00008 -0.00178 -0.00136 -0.00315 0.00068 D3 0.00721 0.00009 0.00128 0.00187 0.00316 0.01036 D4 -3.12313 0.00011 0.00193 0.00168 0.00360 -3.11952 D5 0.00013 0.00004 -0.00053 0.00160 0.00107 0.00120 D6 -3.13627 0.00006 0.00007 0.00154 0.00160 -3.13467 D7 3.13148 0.00002 -0.00111 0.00177 0.00066 3.13214 D8 -0.00493 0.00003 -0.00052 0.00172 0.00120 -0.00373 D9 -0.02789 0.00001 -0.00013 -0.00091 -0.00105 -0.02893 D10 -2.27353 -0.00003 -0.00049 -0.00054 -0.00103 -2.27456 D11 2.05472 0.00009 0.00003 -0.00020 -0.00017 2.05455 D12 3.12366 0.00003 0.00043 -0.00108 -0.00065 3.12301 D13 0.87802 -0.00001 0.00007 -0.00070 -0.00063 0.87739 D14 -1.07692 0.00012 0.00059 -0.00036 0.00023 -1.07669 D15 -3.13040 0.00005 0.00115 0.00036 0.00151 -3.12889 D16 -0.00049 -0.00003 -0.00020 -0.00064 -0.00084 -0.00133 D17 0.00553 0.00003 0.00050 0.00042 0.00092 0.00646 D18 3.13544 -0.00004 -0.00085 -0.00058 -0.00143 3.13402 D19 -0.87451 -0.00005 0.00058 -0.00224 -0.00166 -0.87617 D20 -3.14070 0.00001 0.00016 0.00048 0.00065 -3.14005 D21 1.14343 -0.00001 0.00035 -0.00082 -0.00047 1.14295 D22 2.27206 -0.00004 0.00115 -0.00229 -0.00114 2.27092 D23 0.00588 0.00003 0.00073 0.00043 0.00116 0.00704 D24 -1.99319 0.00000 0.00092 -0.00088 0.00004 -1.99315 D25 -0.88647 0.00005 0.00032 0.00003 0.00036 -0.88611 D26 2.24896 0.00002 0.00090 -0.00064 0.00026 2.24922 D27 -3.12285 -0.00002 0.00001 0.00013 0.00015 -3.12270 D28 0.01258 -0.00005 0.00058 -0.00054 0.00005 0.01263 D29 1.05694 0.00000 -0.00039 0.00058 0.00019 1.05713 D30 -2.09081 -0.00003 0.00019 -0.00010 0.00009 -2.09072 D31 1.08565 -0.00009 0.00016 -0.00129 -0.00112 1.08453 D32 -0.91784 -0.00012 -0.00020 -0.00076 -0.00096 -0.91880 D33 -3.08063 -0.00001 0.00014 -0.00044 -0.00030 -3.08093 D34 1.19906 -0.00003 -0.00021 0.00008 -0.00014 1.19892 D35 -0.93305 -0.00006 0.00039 -0.00101 -0.00061 -0.93365 D36 -2.93654 -0.00009 0.00004 -0.00049 -0.00045 -2.93699 D37 0.92711 0.00001 -0.00038 0.00177 0.00139 0.92850 D38 -2.24124 0.00004 -0.00104 0.00264 0.00160 -2.23964 D39 -3.09300 -0.00006 0.00000 -0.00136 -0.00135 -3.09436 D40 0.02183 -0.00004 -0.00066 -0.00049 -0.00115 0.02069 D41 -1.10828 -0.00009 -0.00002 0.00019 0.00016 -1.10812 D42 2.00656 -0.00007 -0.00068 0.00106 0.00037 2.00692 D43 -0.99436 0.00007 0.00045 -0.00117 -0.00072 -0.99508 D44 1.04777 0.00008 0.00054 -0.00123 -0.00069 1.04708 D45 -3.11801 0.00005 0.00058 -0.00086 -0.00029 -3.11831 D46 -0.03663 -0.00006 -0.00007 -0.00072 -0.00080 -0.03743 D47 3.11158 -0.00002 -0.00071 0.00000 -0.00070 3.11088 D48 3.13390 -0.00008 0.00065 -0.00168 -0.00104 3.13286 D49 -0.00107 -0.00004 0.00002 -0.00096 -0.00094 -0.00201 D50 -0.06907 0.00000 -0.00052 0.00161 0.00109 -0.06798 D51 1.87309 0.00011 -0.00057 0.00260 0.00205 1.87513 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.004262 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-4.372051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392778 -0.976755 0.415613 2 6 0 -1.876661 0.189849 0.021107 3 6 0 -2.630929 1.464078 -0.083538 4 6 0 -3.923435 1.625780 0.200809 5 1 0 0.145492 -0.594057 -0.296140 6 1 0 -1.824213 -1.892966 0.473902 7 6 0 -0.431025 0.343580 -0.387604 8 6 0 -1.758662 2.617027 -0.573398 9 1 0 -4.443887 2.568128 0.102050 10 6 0 -0.495245 2.661201 0.260035 11 6 0 0.182106 1.503890 0.324051 12 1 0 -2.289540 3.586071 -0.662194 13 1 0 -0.204008 3.593273 0.720028 14 1 0 1.117655 1.355725 0.849029 15 1 0 -3.429552 -1.106031 0.691948 16 1 0 -4.562988 0.822717 0.542756 17 16 0 -0.521937 0.872646 -2.188324 18 8 0 -1.352678 2.334299 -1.930360 19 8 0 -1.361629 -0.097601 -2.876015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335282 0.000000 3 C 2.502705 1.484428 0.000000 4 C 3.026919 2.506686 1.333257 0.000000 5 H 2.663807 2.191862 3.462605 4.661631 0.000000 6 H 1.079864 2.132111 3.497324 4.106445 2.481908 7 C 2.497382 1.510146 2.487478 3.766589 1.104491 8 C 3.780941 2.501709 1.526467 2.503639 3.743492 9 H 4.107502 3.500487 2.130772 1.081039 5.587519 10 C 4.106040 2.841299 2.472305 3.581633 3.364013 11 C 3.576592 2.461097 2.842688 4.109198 2.188003 12 H 4.689533 3.488795 2.225814 2.693906 4.851479 13 H 5.076273 3.856106 3.327031 4.239665 4.323018 14 H 4.236915 3.318229 3.864362 5.089765 2.461333 15 H 1.080728 2.130916 2.800828 2.819207 3.744246 16 H 2.822070 2.808735 2.129892 1.082065 4.988064 17 S 3.701462 2.680126 3.037723 4.224376 2.485365 18 O 4.189091 2.946430 2.408726 3.413601 3.672936 19 O 3.559635 2.956553 3.442077 4.358869 3.028802 6 7 8 9 10 6 H 0.000000 7 C 2.772238 0.000000 8 C 4.630461 2.639261 0.000000 9 H 5.186746 4.614264 2.769306 0.000000 10 C 4.748930 2.407266 1.514194 3.952897 0.000000 11 C 3.947962 1.492884 2.410615 4.752020 1.342487 12 H 5.614900 3.747430 1.108497 2.502296 2.219321 13 H 5.725772 3.440769 2.245653 4.405609 1.079431 14 H 4.398784 2.225333 3.447807 5.740962 2.156995 15 H 1.801090 3.501138 4.272485 3.856981 4.794658 16 H 3.857534 4.262424 3.511352 1.804125 4.472861 17 S 4.053638 1.879034 2.679615 4.847903 3.032178 18 O 4.885959 2.681885 1.444335 3.706877 2.374845 19 O 3.828742 2.693113 3.581744 5.047307 4.265727 11 12 13 14 15 11 C 0.000000 12 H 3.378934 0.000000 13 H 2.161343 2.502007 0.000000 14 H 1.082962 4.343641 2.601933 0.000000 15 H 4.471141 5.014893 5.699858 5.173200 0.000000 16 H 4.798723 3.775791 5.167990 5.713808 2.242098 17 S 2.684432 3.579967 3.995172 3.485275 4.545916 18 O 2.850879 2.013179 3.151035 3.845147 4.798518 19 O 3.897219 4.396756 5.281493 4.704780 4.245421 16 17 18 19 16 H 0.000000 17 S 4.877641 0.000000 18 O 4.325190 1.700913 0.000000 19 O 4.773226 1.455810 2.609307 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 1.455599 -1.972980 -0.836553 2 6 0 0.856308 -0.815613 -0.546157 3 6 0 1.372563 0.195433 0.410292 4 6 0 2.502193 0.094186 1.111191 5 1 0 -0.842602 -1.137618 -1.893106 6 1 0 1.053805 -2.696942 -1.529767 7 6 0 -0.457419 -0.401595 -1.165229 8 6 0 0.451345 1.406809 0.528737 9 1 0 2.842345 0.846731 1.808771 10 6 0 0.129937 1.913092 -0.861644 11 6 0 -0.355066 0.986965 -1.703862 12 1 0 0.806940 2.184176 1.234441 13 1 0 0.278354 2.958632 -1.085226 14 1 0 -0.664345 1.171964 -2.725101 15 1 0 2.385333 -2.291246 -0.386802 16 1 0 3.167267 -0.757103 1.049160 17 16 0 -1.627490 -0.268303 0.298989 18 8 0 -0.796392 0.972824 1.112615 19 8 0 -1.543612 -1.525766 1.027778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555480 1.1212034 0.9710904 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8772838729 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000124 0.000419 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323566487046E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080958 -0.000018196 -0.000166215 2 6 0.000060215 -0.000003125 0.000006599 3 6 -0.000044328 -0.000134947 -0.000000708 4 6 -0.000122266 0.000004689 0.000026598 5 1 -0.000007109 -0.000004272 -0.000059762 6 1 0.000039983 0.000022375 0.000054063 7 6 -0.000095779 -0.000106571 0.000217169 8 6 -0.000060007 0.000080052 -0.000059639 9 1 0.000011384 0.000021941 0.000007579 10 6 -0.000021717 0.000213658 -0.000026180 11 6 0.000152679 -0.000164829 -0.000094694 12 1 0.000014365 -0.000055319 0.000008060 13 1 0.000033646 -0.000003271 0.000043002 14 1 0.000035388 0.000006827 0.000045141 15 1 0.000032807 0.000037039 0.000050010 16 1 0.000016531 -0.000000936 0.000026500 17 16 0.000209590 -0.000106864 0.000091922 18 8 -0.000149989 0.000365038 -0.000049865 19 8 -0.000024432 -0.000153289 -0.000119579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365038 RMS 0.000097953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333163 RMS 0.000056915 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.57D-06 DEPred=-4.37D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 4.0363D+00 3.1514D-02 Trust test= 8.16D-01 RLast= 1.05D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01199 0.01661 0.01789 0.01800 0.01807 Eigenvalues --- 0.01808 0.02039 0.02125 0.02689 0.02837 Eigenvalues --- 0.03696 0.04361 0.04864 0.05185 0.06311 Eigenvalues --- 0.07832 0.07908 0.11459 0.11547 0.14041 Eigenvalues --- 0.14576 0.15712 0.15999 0.16010 0.16022 Eigenvalues --- 0.16101 0.16191 0.19028 0.21091 0.23984 Eigenvalues --- 0.24613 0.25008 0.25938 0.32326 0.33683 Eigenvalues --- 0.33911 0.34142 0.35193 0.36739 0.37216 Eigenvalues --- 0.37230 0.37244 0.37276 0.39645 0.42561 Eigenvalues --- 0.44088 0.45878 0.49681 0.69008 0.73451 Eigenvalues --- 0.78393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.96960164D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04227 0.00819 -0.09709 0.03660 0.01002 Iteration 1 RMS(Cart)= 0.00099257 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52332 -0.00005 0.00004 -0.00036 -0.00033 2.52299 R2 2.04065 0.00000 -0.00002 -0.00004 -0.00006 2.04059 R3 2.04228 -0.00002 -0.00002 -0.00008 -0.00010 2.04218 R4 2.80516 0.00005 0.00004 -0.00002 0.00003 2.80519 R5 2.85376 -0.00001 -0.00005 -0.00023 -0.00027 2.85349 R6 2.51949 0.00011 0.00003 0.00009 0.00012 2.51961 R7 2.88461 0.00016 0.00010 0.00022 0.00032 2.88493 R8 2.04287 0.00001 -0.00002 0.00000 -0.00002 2.04285 R9 2.04481 0.00000 -0.00001 -0.00003 -0.00004 2.04477 R10 2.08719 -0.00001 -0.00009 -0.00004 -0.00012 2.08706 R11 2.82114 0.00002 -0.00005 -0.00004 -0.00009 2.82105 R12 3.55086 0.00003 0.00026 -0.00008 0.00018 3.55104 R13 2.86141 0.00011 -0.00002 0.00006 0.00005 2.86146 R14 2.09475 -0.00006 0.00009 -0.00002 0.00007 2.09483 R15 2.72940 0.00004 -0.00023 0.00040 0.00017 2.72956 R16 2.53693 0.00020 -0.00009 0.00072 0.00063 2.53756 R17 2.03983 0.00002 -0.00001 0.00011 0.00009 2.03992 R18 2.04650 0.00005 0.00003 0.00018 0.00021 2.04671 R19 3.21426 0.00033 0.00002 0.00128 0.00131 3.21556 R20 2.75108 0.00017 -0.00004 0.00018 0.00014 2.75122 A1 2.15761 -0.00002 0.00001 -0.00008 -0.00007 2.15754 A2 2.15418 -0.00001 0.00005 -0.00007 -0.00002 2.15417 A3 1.97122 0.00003 -0.00006 0.00017 0.00012 1.97134 A4 2.18265 -0.00005 -0.00010 -0.00028 -0.00039 2.18227 A5 2.13994 -0.00001 0.00005 -0.00011 -0.00006 2.13988 A6 1.96054 0.00006 0.00006 0.00039 0.00045 1.96099 A7 2.19157 0.00001 0.00000 -0.00001 -0.00001 2.19156 A8 1.96126 -0.00001 -0.00008 0.00001 -0.00007 1.96120 A9 2.13034 -0.00001 0.00007 0.00001 0.00008 2.13042 A10 2.15671 -0.00001 0.00001 -0.00008 -0.00007 2.15665 A11 2.15360 0.00000 0.00003 -0.00003 0.00000 2.15360 A12 1.97280 0.00002 -0.00004 0.00011 0.00007 1.97287 A13 1.97235 0.00002 0.00011 0.00019 0.00030 1.97265 A14 1.92119 0.00003 -0.00003 0.00057 0.00054 1.92172 A15 1.81492 0.00002 -0.00007 0.00002 -0.00005 1.81488 A16 1.98883 0.00000 0.00010 0.00007 0.00016 1.98899 A17 1.92159 -0.00002 -0.00011 0.00006 -0.00005 1.92154 A18 1.83161 -0.00005 -0.00003 -0.00100 -0.00104 1.83057 A19 1.89884 -0.00002 -0.00011 0.00023 0.00012 1.89895 A20 1.99580 0.00001 -0.00021 -0.00028 -0.00049 1.99531 A21 1.89048 0.00005 0.00013 -0.00005 0.00008 1.89056 A22 2.00225 0.00001 -0.00008 -0.00002 -0.00011 2.00214 A23 1.86324 -0.00003 0.00009 -0.00018 -0.00009 1.86315 A24 1.80337 -0.00002 0.00025 0.00031 0.00056 1.80392 A25 2.00654 -0.00001 -0.00002 0.00007 0.00005 2.00659 A26 2.07701 0.00005 0.00012 0.00025 0.00037 2.07738 A27 2.19929 -0.00004 -0.00010 -0.00031 -0.00041 2.19889 A28 2.02647 0.00000 0.00007 0.00005 0.00012 2.02660 A29 2.07093 0.00002 0.00006 0.00008 0.00015 2.07108 A30 2.18576 -0.00002 -0.00014 -0.00013 -0.00027 2.18549 A31 1.69133 0.00004 -0.00004 0.00042 0.00038 1.69172 A32 1.86810 0.00002 -0.00013 0.00036 0.00023 1.86833 A33 1.94191 0.00002 0.00035 -0.00042 -0.00007 1.94184 A34 2.03531 -0.00009 0.00003 -0.00058 -0.00054 2.03476 D1 3.13057 0.00006 0.00055 0.00068 0.00122 3.13179 D2 0.00068 0.00005 0.00034 0.00076 0.00110 0.00178 D3 0.01036 -0.00005 -0.00039 -0.00051 -0.00090 0.00947 D4 -3.11952 -0.00006 -0.00059 -0.00043 -0.00102 -3.12055 D5 0.00120 0.00003 -0.00008 0.00158 0.00150 0.00270 D6 -3.13467 0.00001 -0.00002 0.00108 0.00106 -3.13361 D7 3.13214 0.00004 0.00011 0.00150 0.00161 3.13375 D8 -0.00373 0.00003 0.00017 0.00100 0.00117 -0.00256 D9 -0.02893 0.00003 0.00025 -0.00064 -0.00040 -0.02933 D10 -2.27456 -0.00001 0.00005 -0.00136 -0.00131 -2.27587 D11 2.05455 0.00002 0.00013 -0.00046 -0.00033 2.05421 D12 3.12301 0.00001 0.00006 -0.00057 -0.00050 3.12251 D13 0.87739 -0.00003 -0.00013 -0.00128 -0.00142 0.87598 D14 -1.07669 0.00001 -0.00005 -0.00038 -0.00044 -1.07713 D15 -3.12889 -0.00002 -0.00011 -0.00039 -0.00050 -3.12939 D16 -0.00133 0.00001 0.00020 0.00021 0.00041 -0.00092 D17 0.00646 0.00000 -0.00018 0.00016 -0.00002 0.00644 D18 3.13402 0.00003 0.00013 0.00076 0.00090 3.13491 D19 -0.87617 0.00001 -0.00019 -0.00014 -0.00033 -0.87650 D20 -3.14005 0.00001 0.00020 -0.00008 0.00012 -3.13993 D21 1.14295 0.00000 -0.00008 -0.00027 -0.00034 1.14261 D22 2.27092 -0.00001 -0.00014 -0.00062 -0.00076 2.27016 D23 0.00704 -0.00001 0.00025 -0.00056 -0.00031 0.00673 D24 -1.99315 -0.00002 -0.00002 -0.00075 -0.00077 -1.99392 D25 -0.88611 0.00004 0.00010 0.00076 0.00085 -0.88526 D26 2.24922 0.00000 -0.00004 0.00076 0.00072 2.24994 D27 -3.12270 -0.00001 -0.00011 -0.00004 -0.00015 -3.12285 D28 0.01263 -0.00005 -0.00025 -0.00004 -0.00028 0.01235 D29 1.05713 0.00005 -0.00001 0.00053 0.00052 1.05765 D30 -2.09072 0.00002 -0.00014 0.00053 0.00038 -2.09034 D31 1.08453 -0.00003 0.00003 -0.00106 -0.00103 1.08350 D32 -0.91880 -0.00007 -0.00030 -0.00087 -0.00117 -0.91997 D33 -3.08093 -0.00001 0.00007 -0.00080 -0.00073 -3.08166 D34 1.19892 -0.00005 -0.00026 -0.00061 -0.00087 1.19805 D35 -0.93365 -0.00005 0.00010 -0.00129 -0.00119 -0.93485 D36 -2.93699 -0.00009 -0.00022 -0.00111 -0.00133 -2.93832 D37 0.92850 -0.00003 0.00019 -0.00059 -0.00040 0.92810 D38 -2.23964 0.00000 0.00029 -0.00016 0.00013 -2.23951 D39 -3.09436 -0.00003 -0.00027 -0.00079 -0.00106 -3.09542 D40 0.02069 0.00000 -0.00017 -0.00036 -0.00053 0.02015 D41 -1.10812 -0.00007 0.00005 -0.00055 -0.00049 -1.10862 D42 2.00692 -0.00004 0.00015 -0.00012 0.00003 2.00695 D43 -0.99508 0.00003 0.00005 -0.00108 -0.00103 -0.99611 D44 1.04708 0.00002 0.00003 -0.00094 -0.00091 1.04618 D45 -3.11831 0.00001 0.00010 -0.00090 -0.00080 -3.11910 D46 -0.03743 -0.00002 -0.00014 0.00015 0.00001 -0.03742 D47 3.11088 0.00002 0.00000 0.00015 0.00015 3.11104 D48 3.13286 -0.00005 -0.00025 -0.00032 -0.00057 3.13229 D49 -0.00201 -0.00001 -0.00011 -0.00033 -0.00043 -0.00244 D50 -0.06798 0.00001 -0.00006 0.00148 0.00142 -0.06656 D51 1.87513 0.00005 -0.00012 0.00196 0.00183 1.87697 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005255 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-9.496117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393517 -0.976744 0.414291 2 6 0 -1.876904 0.189749 0.020687 3 6 0 -2.631217 1.464000 -0.083568 4 6 0 -3.923544 1.625797 0.201840 5 1 0 0.145405 -0.594376 -0.295246 6 1 0 -1.824945 -1.892858 0.473457 7 6 0 -0.431087 0.343176 -0.386959 8 6 0 -1.758987 2.617029 -0.573831 9 1 0 -4.443880 2.568268 0.103749 10 6 0 -0.495344 2.661527 0.259286 11 6 0 0.182115 1.503921 0.323827 12 1 0 -2.290287 3.585936 -0.662091 13 1 0 -0.203827 3.593568 0.719281 14 1 0 1.117799 1.356231 0.848923 15 1 0 -3.430249 -1.105643 0.690752 16 1 0 -4.562735 0.822912 0.544811 17 16 0 -0.520711 0.872485 -2.187775 18 8 0 -1.353151 2.334167 -1.930903 19 8 0 -1.358848 -0.098290 -2.876775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335110 0.000000 3 C 2.502317 1.484444 0.000000 4 C 3.026439 2.506748 1.333320 0.000000 5 H 2.663789 2.191894 3.462853 4.661824 0.000000 6 H 1.079833 2.131889 3.496976 4.105950 2.481781 7 C 2.497063 1.510001 2.487743 3.766836 1.104426 8 C 3.780769 2.501808 1.526637 2.503899 3.743987 9 H 4.107010 3.500517 2.130784 1.081029 5.587759 10 C 4.106592 2.841711 2.472565 3.581702 3.364368 11 C 3.577116 2.461402 2.842957 4.109278 2.188024 12 H 4.689061 3.488718 2.225654 2.693705 4.852028 13 H 5.076959 3.856579 3.327439 4.239831 4.323205 14 H 4.238044 3.318870 3.864748 5.089845 2.461613 15 H 1.080675 2.130706 2.800194 2.818357 3.744180 16 H 2.821578 2.808788 2.129933 1.082044 4.988084 17 S 3.701053 2.680054 3.038390 4.225755 2.485368 18 O 4.188606 2.946446 2.409002 3.414278 3.673881 19 O 3.559963 2.957471 3.444079 4.362111 3.028724 6 7 8 9 10 6 H 0.000000 7 C 2.771823 0.000000 8 C 4.630361 2.639820 0.000000 9 H 5.186246 4.614579 2.769501 0.000000 10 C 4.749329 2.407595 1.514218 3.952698 0.000000 11 C 3.948264 1.492837 2.410949 4.751957 1.342821 12 H 5.614552 3.748041 1.108535 2.502023 2.219299 13 H 5.726196 3.440997 2.245950 4.405470 1.079480 14 H 4.399692 2.225473 3.448150 5.740783 2.157244 15 H 1.801090 3.500787 4.272069 3.856118 4.794935 16 H 3.856941 4.262495 3.511583 1.804143 4.472773 17 S 4.053431 1.879132 2.679847 4.849538 3.031407 18 O 4.885824 2.682910 1.444423 3.707723 2.374853 19 O 3.829070 2.693477 3.582823 5.050889 4.265807 11 12 13 14 15 11 C 0.000000 12 H 3.379288 0.000000 13 H 2.161471 2.502312 0.000000 14 H 1.083071 4.343938 2.601765 0.000000 15 H 4.471424 5.014041 5.700280 5.174030 0.000000 16 H 4.798563 3.775570 5.167887 5.713614 2.241238 17 S 2.683434 3.580772 3.994457 3.484288 4.545802 18 O 2.851343 2.013711 3.151272 3.845697 4.797885 19 O 3.896857 4.398400 5.281620 4.704278 4.246494 16 17 18 19 16 H 0.000000 17 S 4.879287 0.000000 18 O 4.326023 1.701604 0.000000 19 O 4.777108 1.455884 2.609895 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 1.453583 -1.974927 -0.834587 2 6 0 0.855566 -0.816758 -0.545553 3 6 0 1.373390 0.194579 0.409762 4 6 0 2.503942 0.093272 1.109284 5 1 0 -0.843521 -1.138262 -1.892453 6 1 0 1.051490 -2.698756 -1.527720 7 6 0 -0.457596 -0.402199 -1.165107 8 6 0 0.452870 1.406690 0.528297 9 1 0 2.845413 0.846267 1.805718 10 6 0 0.130702 1.912660 -0.862048 11 6 0 -0.355163 0.986221 -1.703958 12 1 0 0.810089 2.184098 1.233195 13 1 0 0.279560 2.957993 -1.086544 14 1 0 -0.664860 1.171329 -2.725166 15 1 0 2.383402 -2.293206 -0.385150 16 1 0 3.168822 -0.758088 1.046519 17 16 0 -1.627747 -0.266636 0.298965 18 8 0 -0.794840 0.973790 1.113254 19 8 0 -1.546436 -1.524094 1.028200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558330 1.1208954 0.9706754 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8582203208 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 -0.000144 0.000422 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323578177061E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109116 -0.000199179 0.000036533 2 6 0.000079041 0.000197559 -0.000022556 3 6 -0.000002971 -0.000058598 -0.000033846 4 6 0.000000076 0.000025693 0.000052303 5 1 -0.000005086 -0.000029905 -0.000041218 6 1 0.000028254 -0.000023453 0.000008477 7 6 -0.000065923 0.000061083 0.000078248 8 6 -0.000055488 0.000000636 -0.000087743 9 1 0.000003720 0.000017623 -0.000010527 10 6 0.000146878 -0.000171061 0.000035916 11 6 -0.000035910 0.000175535 -0.000019745 12 1 0.000052241 -0.000075762 -0.000043596 13 1 0.000014052 -0.000022391 -0.000002907 14 1 -0.000020204 0.000012907 0.000007711 15 1 -0.000013987 0.000004969 0.000009271 16 1 0.000006005 -0.000010312 -0.000000510 17 16 0.000073972 -0.000019205 0.000026091 18 8 -0.000108007 0.000189769 0.000066366 19 8 0.000012454 -0.000075907 -0.000058269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199179 RMS 0.000072648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242877 RMS 0.000042111 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.17D-06 DEPred=-9.50D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-03 DXNew= 4.0363D+00 1.9890D-02 Trust test= 1.23D+00 RLast= 6.63D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00913 0.01621 0.01790 0.01800 0.01808 Eigenvalues --- 0.01811 0.02049 0.02128 0.02630 0.02828 Eigenvalues --- 0.03462 0.04329 0.04867 0.05852 0.06330 Eigenvalues --- 0.07831 0.07875 0.11301 0.11527 0.13202 Eigenvalues --- 0.14287 0.15589 0.15981 0.15999 0.16018 Eigenvalues --- 0.16027 0.16138 0.18866 0.21056 0.22931 Eigenvalues --- 0.24821 0.25093 0.25635 0.32294 0.33688 Eigenvalues --- 0.33790 0.33911 0.34400 0.36756 0.37217 Eigenvalues --- 0.37230 0.37236 0.37281 0.39743 0.43355 Eigenvalues --- 0.44329 0.49565 0.53472 0.71811 0.75079 Eigenvalues --- 0.84894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.40669597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16666 -0.05790 -0.09344 -0.05373 0.03841 Iteration 1 RMS(Cart)= 0.00119551 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52299 0.00024 -0.00019 0.00044 0.00025 2.52324 R2 2.04059 0.00004 -0.00003 0.00007 0.00004 2.04063 R3 2.04218 0.00002 -0.00003 0.00001 -0.00002 2.04216 R4 2.80519 -0.00002 0.00003 -0.00003 -0.00001 2.80519 R5 2.85349 0.00001 -0.00009 -0.00006 -0.00016 2.85333 R6 2.51961 0.00000 0.00007 0.00000 0.00007 2.51968 R7 2.88493 0.00002 0.00015 0.00014 0.00029 2.88521 R8 2.04285 0.00001 -0.00001 0.00003 0.00002 2.04287 R9 2.04477 0.00000 -0.00001 0.00000 -0.00001 2.04475 R10 2.08706 0.00002 -0.00007 0.00004 -0.00002 2.08704 R11 2.82105 0.00002 -0.00003 0.00004 0.00000 2.82106 R12 3.55104 0.00002 0.00005 -0.00016 -0.00011 3.55093 R13 2.86146 0.00007 0.00003 0.00021 0.00024 2.86169 R14 2.09483 -0.00009 0.00005 -0.00015 -0.00011 2.09472 R15 2.72956 -0.00009 -0.00053 -0.00038 -0.00091 2.72865 R16 2.53756 -0.00021 0.00012 -0.00036 -0.00024 2.53732 R17 2.03992 -0.00002 0.00001 -0.00003 -0.00002 2.03990 R18 2.04671 -0.00002 0.00006 0.00000 0.00006 2.04677 R19 3.21556 0.00011 0.00031 0.00089 0.00119 3.21676 R20 2.75122 0.00007 -0.00005 0.00011 0.00006 2.75128 A1 2.15754 -0.00001 -0.00001 -0.00005 -0.00005 2.15748 A2 2.15417 0.00000 0.00003 -0.00002 0.00001 2.15418 A3 1.97134 0.00001 -0.00002 0.00006 0.00004 1.97138 A4 2.18227 0.00002 -0.00012 0.00000 -0.00013 2.18214 A5 2.13988 0.00001 0.00002 0.00000 0.00002 2.13990 A6 1.96099 -0.00003 0.00010 0.00000 0.00010 1.96109 A7 2.19156 0.00003 0.00002 0.00014 0.00016 2.19172 A8 1.96120 0.00000 -0.00009 -0.00007 -0.00016 1.96104 A9 2.13042 -0.00003 0.00007 -0.00007 0.00000 2.13042 A10 2.15665 -0.00001 0.00001 -0.00008 -0.00007 2.15657 A11 2.15360 -0.00001 0.00003 -0.00002 0.00001 2.15361 A12 1.97287 0.00002 -0.00004 0.00010 0.00006 1.97293 A13 1.97265 -0.00002 0.00011 -0.00003 0.00008 1.97273 A14 1.92172 0.00001 -0.00002 0.00028 0.00027 1.92199 A15 1.81488 0.00004 0.00007 0.00027 0.00034 1.81522 A16 1.98899 0.00001 0.00005 0.00014 0.00018 1.98917 A17 1.92154 -0.00003 -0.00005 -0.00026 -0.00031 1.92123 A18 1.83057 -0.00002 -0.00018 -0.00043 -0.00061 1.82996 A19 1.89895 -0.00003 -0.00016 -0.00013 -0.00029 1.89867 A20 1.99531 0.00001 -0.00023 -0.00012 -0.00034 1.99497 A21 1.89056 0.00007 0.00023 0.00023 0.00045 1.89101 A22 2.00214 0.00002 -0.00009 -0.00003 -0.00012 2.00202 A23 1.86315 0.00000 0.00016 0.00027 0.00043 1.86358 A24 1.80392 -0.00006 0.00018 -0.00018 0.00000 1.80392 A25 2.00659 0.00003 -0.00004 0.00010 0.00006 2.00665 A26 2.07738 0.00001 0.00014 0.00017 0.00031 2.07768 A27 2.19889 -0.00003 -0.00010 -0.00025 -0.00035 2.19854 A28 2.02660 0.00001 0.00003 -0.00007 -0.00005 2.02655 A29 2.07108 0.00001 0.00006 0.00016 0.00022 2.07131 A30 2.18549 -0.00002 -0.00009 -0.00009 -0.00018 2.18531 A31 1.69172 -0.00002 0.00004 0.00012 0.00017 1.69188 A32 1.86833 0.00002 0.00007 0.00012 0.00019 1.86853 A33 1.94184 0.00004 0.00014 -0.00008 0.00006 1.94190 A34 2.03476 -0.00004 -0.00008 -0.00044 -0.00052 2.03424 D1 3.13179 0.00001 0.00046 -0.00029 0.00018 3.13196 D2 0.00178 0.00001 0.00033 -0.00010 0.00023 0.00201 D3 0.00947 0.00000 -0.00029 0.00023 -0.00006 0.00941 D4 -3.12055 -0.00001 -0.00042 0.00042 0.00000 -3.12055 D5 0.00270 0.00003 0.00031 0.00184 0.00215 0.00485 D6 -3.13361 0.00001 0.00022 0.00120 0.00142 -3.13219 D7 3.13375 0.00003 0.00043 0.00166 0.00209 3.13584 D8 -0.00256 0.00002 0.00034 0.00102 0.00136 -0.00120 D9 -0.02933 0.00001 0.00006 -0.00046 -0.00040 -0.02973 D10 -2.27587 0.00000 -0.00008 -0.00086 -0.00094 -2.27681 D11 2.05421 0.00000 0.00011 -0.00063 -0.00052 2.05370 D12 3.12251 0.00001 -0.00006 -0.00029 -0.00035 3.12216 D13 0.87598 0.00000 -0.00019 -0.00069 -0.00089 0.87509 D14 -1.07713 0.00000 -0.00001 -0.00045 -0.00046 -1.07759 D15 -3.12939 0.00000 -0.00009 0.00008 -0.00002 -3.12941 D16 -0.00092 -0.00001 0.00011 -0.00050 -0.00039 -0.00131 D17 0.00644 0.00001 0.00001 0.00077 0.00078 0.00722 D18 3.13491 0.00001 0.00021 0.00020 0.00041 3.13532 D19 -0.87650 0.00001 -0.00034 -0.00059 -0.00094 -0.87744 D20 -3.13993 0.00000 0.00011 -0.00035 -0.00025 -3.14018 D21 1.14261 0.00002 -0.00013 -0.00022 -0.00034 1.14227 D22 2.27016 -0.00001 -0.00043 -0.00121 -0.00164 2.26852 D23 0.00673 -0.00002 0.00002 -0.00097 -0.00095 0.00578 D24 -1.99392 0.00001 -0.00021 -0.00083 -0.00104 -1.99496 D25 -0.88526 -0.00002 0.00005 -0.00006 -0.00001 -0.88527 D26 2.24994 -0.00003 -0.00006 -0.00006 -0.00012 2.24983 D27 -3.12285 -0.00002 -0.00012 -0.00038 -0.00050 -3.12335 D28 0.01235 -0.00002 -0.00023 -0.00037 -0.00061 0.01174 D29 1.05765 0.00003 0.00003 0.00016 0.00019 1.05784 D30 -2.09034 0.00002 -0.00008 0.00017 0.00009 -2.09025 D31 1.08350 0.00001 -0.00028 -0.00081 -0.00109 1.08242 D32 -0.91997 -0.00003 -0.00047 -0.00081 -0.00127 -0.92124 D33 -3.08166 0.00000 -0.00013 -0.00082 -0.00095 -3.08261 D34 1.19805 -0.00004 -0.00032 -0.00082 -0.00114 1.19692 D35 -0.93485 -0.00002 -0.00021 -0.00107 -0.00128 -0.93612 D36 -2.93832 -0.00006 -0.00040 -0.00106 -0.00146 -2.93978 D37 0.92810 0.00001 0.00020 -0.00011 0.00009 0.92819 D38 -2.23951 0.00001 0.00040 0.00019 0.00059 -2.23892 D39 -3.09542 0.00001 -0.00033 -0.00040 -0.00073 -3.09615 D40 0.02015 0.00001 -0.00013 -0.00010 -0.00023 0.01993 D41 -1.10862 -0.00005 -0.00007 -0.00046 -0.00053 -1.10914 D42 2.00695 -0.00005 0.00014 -0.00016 -0.00002 2.00694 D43 -0.99611 -0.00001 -0.00021 -0.00116 -0.00136 -0.99748 D44 1.04618 -0.00001 -0.00020 -0.00104 -0.00125 1.04493 D45 -3.11910 -0.00002 -0.00015 -0.00104 -0.00118 -3.12029 D46 -0.03742 -0.00001 -0.00008 0.00032 0.00024 -0.03718 D47 3.11104 0.00000 0.00004 0.00031 0.00035 3.11139 D48 3.13229 -0.00001 -0.00030 -0.00002 -0.00032 3.13197 D49 -0.00244 0.00000 -0.00018 -0.00003 -0.00021 -0.00264 D50 -0.06656 0.00001 0.00031 0.00140 0.00171 -0.06485 D51 1.87697 0.00003 0.00045 0.00157 0.00202 1.87899 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006069 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-5.447392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394123 -0.977085 0.413285 2 6 0 -1.877155 0.189654 0.020429 3 6 0 -2.631439 1.463945 -0.083506 4 6 0 -3.923357 1.626299 0.203594 5 1 0 0.145285 -0.594377 -0.294720 6 1 0 -1.825580 -1.893245 0.472407 7 6 0 -0.431241 0.343129 -0.386543 8 6 0 -1.759216 2.616757 -0.574770 9 1 0 -4.443493 2.568907 0.105622 10 6 0 -0.495573 2.661656 0.258552 11 6 0 0.181782 1.504181 0.323901 12 1 0 -2.290707 3.585499 -0.662986 13 1 0 -0.204036 3.593676 0.718551 14 1 0 1.117255 1.356895 0.849552 15 1 0 -3.430969 -1.106004 0.689264 16 1 0 -4.562390 0.823746 0.547614 17 16 0 -0.519430 0.872451 -2.187364 18 8 0 -1.353891 2.333891 -1.931481 19 8 0 -1.355636 -0.099122 -2.877644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335242 0.000000 3 C 2.502349 1.484441 0.000000 4 C 3.026571 2.506878 1.333356 0.000000 5 H 2.663894 2.191868 3.462874 4.661927 0.000000 6 H 1.079855 2.131997 3.497024 4.106107 2.481904 7 C 2.497118 1.509917 2.487756 3.766917 1.104415 8 C 3.780881 2.501800 1.526790 2.504069 3.743920 9 H 4.107144 3.500599 2.130786 1.081041 5.587801 10 C 4.107173 2.841876 2.472536 3.581157 3.364306 11 C 3.577703 2.461564 2.842852 4.108716 2.188143 12 H 4.688947 3.488530 2.225508 2.693505 4.851911 13 H 5.077552 3.856691 3.327361 4.238998 4.323023 14 H 4.238818 3.319095 3.864552 5.088970 2.462021 15 H 1.080664 2.130823 2.800190 2.818475 3.744273 16 H 2.821776 2.809001 2.129963 1.082037 4.988267 17 S 3.701166 2.680294 3.039188 4.227491 2.485062 18 O 4.188386 2.946440 2.409138 3.414877 3.674407 19 O 3.560827 2.958750 3.446456 4.366267 3.028125 6 7 8 9 10 6 H 0.000000 7 C 2.771885 0.000000 8 C 4.630454 2.639760 0.000000 9 H 5.186405 4.614594 2.769578 0.000000 10 C 4.749923 2.407457 1.514343 3.951969 0.000000 11 C 3.948931 1.492839 2.410998 4.751258 1.342694 12 H 5.614454 3.747933 1.108479 2.501740 2.219285 13 H 5.726805 3.440772 2.246249 4.404410 1.079470 14 H 4.400674 2.225644 3.448193 5.739715 2.157057 15 H 1.801125 3.500817 4.272176 3.856269 4.795552 16 H 3.857179 4.262633 3.511754 1.804184 4.472188 17 S 4.053330 1.879072 2.679577 4.851187 3.030565 18 O 4.885678 2.683514 1.443942 3.708189 2.374949 19 O 3.829173 2.693636 3.583588 5.055009 4.265832 11 12 13 14 15 11 C 0.000000 12 H 3.379206 0.000000 13 H 2.161156 2.502580 0.000000 14 H 1.083103 4.343807 2.601184 0.000000 15 H 4.471971 5.013878 5.700960 5.174738 0.000000 16 H 4.797938 3.775364 5.166913 5.712599 2.241453 17 S 2.682766 3.580751 3.993604 3.483716 4.546024 18 O 2.851922 2.013263 3.151491 3.846457 4.797441 19 O 3.896681 4.399489 5.281624 4.703952 4.247782 16 17 18 19 16 H 0.000000 17 S 4.881393 0.000000 18 O 4.326768 1.702236 0.000000 19 O 4.781981 1.455913 2.610513 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 1.451261 -1.977929 -0.831865 2 6 0 0.854842 -0.818376 -0.544473 3 6 0 1.374168 0.193404 0.409553 4 6 0 2.505667 0.092478 1.107665 5 1 0 -0.844420 -1.139030 -1.891314 6 1 0 1.048224 -2.702032 -1.524196 7 6 0 -0.457597 -0.402775 -1.164658 8 6 0 0.454290 1.406227 0.527768 9 1 0 2.848048 0.845958 1.803146 10 6 0 0.132541 1.911656 -0.863006 11 6 0 -0.353864 0.985207 -1.704392 12 1 0 0.812664 2.183716 1.231902 13 1 0 0.282475 2.956601 -1.088541 14 1 0 -0.663021 1.170130 -2.725831 15 1 0 2.380572 -2.296934 -0.381920 16 1 0 3.170239 -0.759109 1.044837 17 16 0 -1.628323 -0.264203 0.298596 18 8 0 -0.793150 0.975177 1.113477 19 8 0 -1.550532 -1.521603 1.028375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562578 1.1205100 0.9701884 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8432500797 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000013 0.000600 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323584297548E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024587 -0.000066849 0.000001151 2 6 -0.000032981 0.000065035 0.000032901 3 6 0.000018694 -0.000029947 -0.000019104 4 6 0.000056614 0.000012160 -0.000001217 5 1 -0.000000617 -0.000039152 -0.000013306 6 1 0.000019809 -0.000011263 0.000000539 7 6 -0.000036871 0.000071001 0.000015479 8 6 -0.000127924 0.000030022 0.000104478 9 1 0.000007255 0.000011351 0.000002284 10 6 0.000057111 -0.000069902 0.000047829 11 6 0.000036197 0.000057955 0.000025092 12 1 0.000033266 -0.000022265 -0.000035517 13 1 -0.000011052 0.000009980 -0.000024338 14 1 -0.000025773 -0.000010493 -0.000008147 15 1 -0.000013193 0.000008785 0.000001902 16 1 0.000008665 -0.000006676 0.000003368 17 16 -0.000002631 0.000047152 -0.000025857 18 8 0.000019457 -0.000034635 -0.000086013 19 8 0.000018562 -0.000022261 -0.000021525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127924 RMS 0.000039179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081894 RMS 0.000020971 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -6.12D-07 DEPred=-5.45D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.04D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00688 0.01566 0.01790 0.01801 0.01807 Eigenvalues --- 0.01823 0.02050 0.02114 0.02586 0.02832 Eigenvalues --- 0.03379 0.04340 0.04993 0.05993 0.06309 Eigenvalues --- 0.07853 0.07962 0.11229 0.11756 0.13105 Eigenvalues --- 0.14555 0.15764 0.15999 0.16005 0.16024 Eigenvalues --- 0.16106 0.16310 0.18728 0.21171 0.24602 Eigenvalues --- 0.24797 0.24932 0.28010 0.31997 0.33349 Eigenvalues --- 0.33690 0.33912 0.34656 0.37145 0.37197 Eigenvalues --- 0.37230 0.37231 0.37290 0.40085 0.43350 Eigenvalues --- 0.44455 0.49687 0.52826 0.72403 0.76328 Eigenvalues --- 0.82449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.20151612D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26240 -0.20079 -0.13147 0.04434 0.02550 Iteration 1 RMS(Cart)= 0.00093485 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52324 0.00007 0.00006 -0.00004 0.00002 2.52326 R2 2.04063 0.00002 0.00003 0.00002 0.00005 2.04068 R3 2.04216 0.00001 0.00000 0.00001 0.00001 2.04217 R4 2.80519 -0.00004 -0.00004 -0.00008 -0.00012 2.80507 R5 2.85333 0.00002 -0.00002 -0.00005 -0.00007 2.85326 R6 2.51968 -0.00007 0.00002 -0.00007 -0.00005 2.51963 R7 2.88521 -0.00004 0.00005 -0.00005 0.00000 2.88521 R8 2.04287 0.00001 0.00002 0.00001 0.00003 2.04290 R9 2.04475 0.00000 0.00000 0.00000 0.00000 2.04476 R10 2.08704 0.00003 0.00003 0.00005 0.00008 2.08712 R11 2.82106 0.00002 0.00002 -0.00002 0.00000 2.82106 R12 3.55093 0.00005 -0.00022 0.00021 -0.00001 3.55092 R13 2.86169 0.00003 0.00013 0.00002 0.00015 2.86185 R14 2.09472 -0.00003 -0.00012 -0.00001 -0.00013 2.09459 R15 2.72865 0.00008 -0.00004 0.00014 0.00009 2.72875 R16 2.53732 -0.00005 -0.00003 0.00000 -0.00003 2.53730 R17 2.03990 0.00000 0.00000 0.00000 0.00000 2.03990 R18 2.04677 -0.00002 0.00000 -0.00004 -0.00004 2.04673 R19 3.21676 -0.00003 0.00030 0.00003 0.00033 3.21709 R20 2.75128 0.00001 0.00011 -0.00009 0.00002 2.75130 A1 2.15748 -0.00001 -0.00006 -0.00002 -0.00008 2.15740 A2 2.15418 -0.00001 -0.00004 -0.00002 -0.00006 2.15412 A3 1.97138 0.00001 0.00010 0.00004 0.00014 1.97153 A4 2.18214 0.00003 0.00003 0.00003 0.00006 2.18220 A5 2.13990 0.00000 -0.00004 0.00000 -0.00004 2.13987 A6 1.96109 -0.00003 0.00001 -0.00003 -0.00002 1.96107 A7 2.19172 0.00001 0.00006 0.00004 0.00010 2.19182 A8 1.96104 0.00003 0.00000 0.00003 0.00003 1.96107 A9 2.13042 -0.00004 -0.00006 -0.00007 -0.00013 2.13029 A10 2.15657 -0.00001 -0.00005 -0.00001 -0.00006 2.15652 A11 2.15361 -0.00001 -0.00003 -0.00001 -0.00004 2.15357 A12 1.97293 0.00001 0.00008 0.00003 0.00010 1.97303 A13 1.97273 -0.00001 0.00001 -0.00008 -0.00007 1.97266 A14 1.92199 0.00000 0.00008 0.00009 0.00017 1.92216 A15 1.81522 0.00003 0.00011 0.00019 0.00030 1.81552 A16 1.98917 0.00000 0.00008 0.00007 0.00015 1.98932 A17 1.92123 -0.00002 -0.00018 -0.00013 -0.00030 1.92092 A18 1.82996 0.00001 -0.00011 -0.00015 -0.00026 1.82970 A19 1.89867 -0.00001 -0.00002 -0.00017 -0.00019 1.89847 A20 1.99497 0.00002 0.00005 0.00011 0.00016 1.99512 A21 1.89101 0.00001 0.00008 0.00007 0.00014 1.89115 A22 2.00202 0.00000 0.00002 -0.00003 -0.00001 2.00201 A23 1.86358 0.00000 0.00002 0.00015 0.00017 1.86375 A24 1.80392 -0.00002 -0.00014 -0.00011 -0.00025 1.80367 A25 2.00665 0.00000 0.00005 0.00002 0.00006 2.00671 A26 2.07768 -0.00003 0.00004 -0.00012 -0.00009 2.07759 A27 2.19854 0.00002 -0.00008 0.00010 0.00003 2.19856 A28 2.02655 -0.00001 -0.00006 -0.00006 -0.00012 2.02643 A29 2.07131 -0.00001 0.00005 -0.00002 0.00003 2.07133 A30 2.18531 0.00002 0.00002 0.00008 0.00010 2.18541 A31 1.69188 -0.00001 0.00011 -0.00006 0.00005 1.69193 A32 1.86853 0.00001 -0.00007 0.00006 -0.00001 1.86852 A33 1.94190 0.00001 0.00015 0.00003 0.00018 1.94208 A34 2.03424 -0.00001 -0.00021 0.00001 -0.00019 2.03405 D1 3.13196 0.00000 0.00029 -0.00021 0.00008 3.13205 D2 0.00201 0.00000 0.00026 -0.00006 0.00020 0.00221 D3 0.00941 0.00000 -0.00017 0.00014 -0.00003 0.00937 D4 -3.12055 0.00000 -0.00021 0.00029 0.00008 -3.12046 D5 0.00485 0.00001 0.00058 0.00097 0.00154 0.00640 D6 -3.13219 0.00001 0.00021 0.00081 0.00102 -3.13117 D7 3.13584 0.00001 0.00061 0.00083 0.00144 3.13728 D8 -0.00120 0.00001 0.00024 0.00067 0.00091 -0.00029 D9 -0.02973 0.00000 0.00009 -0.00041 -0.00031 -0.03005 D10 -2.27681 0.00001 -0.00009 -0.00051 -0.00060 -2.27741 D11 2.05370 -0.00001 -0.00005 -0.00048 -0.00052 2.05317 D12 3.12216 0.00001 0.00006 -0.00027 -0.00021 3.12195 D13 0.87509 0.00001 -0.00012 -0.00038 -0.00050 0.87459 D14 -1.07759 -0.00001 -0.00008 -0.00034 -0.00042 -1.07801 D15 -3.12941 -0.00001 -0.00014 -0.00035 -0.00050 -3.12991 D16 -0.00131 0.00000 -0.00012 0.00006 -0.00006 -0.00137 D17 0.00722 0.00000 0.00026 -0.00018 0.00008 0.00729 D18 3.13532 0.00000 0.00028 0.00023 0.00051 3.13583 D19 -0.87744 -0.00001 -0.00010 -0.00051 -0.00060 -0.87804 D20 -3.14018 -0.00001 -0.00014 -0.00041 -0.00056 -3.14073 D21 1.14227 -0.00001 -0.00004 -0.00039 -0.00043 1.14184 D22 2.26852 -0.00001 -0.00045 -0.00066 -0.00111 2.26741 D23 0.00578 -0.00002 -0.00050 -0.00056 -0.00106 0.00472 D24 -1.99496 -0.00001 -0.00040 -0.00054 -0.00093 -1.99589 D25 -0.88527 -0.00002 -0.00010 -0.00009 -0.00019 -0.88546 D26 2.24983 -0.00002 -0.00016 -0.00002 -0.00018 2.24964 D27 -3.12335 0.00000 -0.00024 -0.00012 -0.00036 -3.12371 D28 0.01174 0.00000 -0.00031 -0.00005 -0.00036 0.01138 D29 1.05784 0.00002 0.00001 0.00009 0.00010 1.05794 D30 -2.09025 0.00002 -0.00006 0.00016 0.00010 -2.09015 D31 1.08242 0.00000 -0.00025 -0.00048 -0.00074 1.08168 D32 -0.92124 -0.00001 -0.00043 -0.00051 -0.00094 -0.92219 D33 -3.08261 -0.00001 -0.00027 -0.00053 -0.00079 -3.08341 D34 1.19692 -0.00002 -0.00045 -0.00055 -0.00100 1.19591 D35 -0.93612 -0.00002 -0.00034 -0.00060 -0.00094 -0.93706 D36 -2.93978 -0.00003 -0.00052 -0.00063 -0.00115 -2.94093 D37 0.92819 0.00000 -0.00013 0.00002 -0.00011 0.92808 D38 -2.23892 0.00000 0.00008 -0.00015 -0.00007 -2.23898 D39 -3.09615 0.00002 -0.00007 -0.00001 -0.00007 -3.09622 D40 0.01993 0.00001 0.00014 -0.00017 -0.00003 0.01990 D41 -1.10914 -0.00001 -0.00022 -0.00005 -0.00027 -1.10941 D42 2.00694 -0.00001 -0.00001 -0.00022 -0.00023 2.00671 D43 -0.99748 0.00001 -0.00030 -0.00056 -0.00086 -0.99834 D44 1.04493 0.00000 -0.00028 -0.00065 -0.00093 1.04400 D45 -3.12029 -0.00001 -0.00032 -0.00066 -0.00098 -3.12127 D46 -0.03718 0.00000 0.00018 0.00018 0.00037 -0.03681 D47 3.11139 0.00000 0.00026 0.00011 0.00036 3.11175 D48 3.13197 0.00001 -0.00005 0.00037 0.00032 3.13229 D49 -0.00264 0.00001 0.00003 0.00029 0.00032 -0.00233 D50 -0.06485 0.00001 0.00039 0.00082 0.00121 -0.06364 D51 1.87899 0.00002 0.00040 0.00087 0.00127 1.88026 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004495 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.685339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394494 -0.977329 0.412449 2 6 0 -1.877408 0.189596 0.020263 3 6 0 -2.631574 1.463903 -0.083424 4 6 0 -3.923160 1.626679 0.204816 5 1 0 0.145080 -0.594389 -0.294383 6 1 0 -1.825848 -1.893465 0.471428 7 6 0 -0.431416 0.343182 -0.386255 8 6 0 -1.759516 2.616595 -0.575259 9 1 0 -4.443011 2.569515 0.107354 10 6 0 -0.495854 2.661786 0.258165 11 6 0 0.181467 1.504342 0.324132 12 1 0 -2.290933 3.585261 -0.663880 13 1 0 -0.204378 3.594028 0.717753 14 1 0 1.116720 1.357119 0.850156 15 1 0 -3.431443 -1.106316 0.688027 16 1 0 -4.562041 0.824376 0.549704 17 16 0 -0.518528 0.872434 -2.187144 18 8 0 -1.354319 2.333446 -1.932002 19 8 0 -1.353257 -0.099910 -2.878147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335253 0.000000 3 C 2.502341 1.484377 0.000000 4 C 3.026679 2.506864 1.333331 0.000000 5 H 2.663774 2.191824 3.462785 4.661858 0.000000 6 H 1.079881 2.131983 3.496996 4.106241 2.481657 7 C 2.497069 1.509880 2.487654 3.766830 1.104458 8 C 3.780880 2.501773 1.526789 2.503958 3.743901 9 H 4.107262 3.500560 2.130746 1.081057 5.587689 10 C 4.107529 2.842008 2.472429 3.580603 3.364340 11 C 3.577998 2.461678 2.842700 4.108183 2.188278 12 H 4.688969 3.488494 2.225561 2.693481 4.851820 13 H 5.078102 3.856899 3.327251 4.238266 4.323121 14 H 4.239087 3.319131 3.864283 5.088173 2.462202 15 H 1.080668 2.130803 2.800170 2.818606 3.744157 16 H 2.821921 2.809005 2.129918 1.082039 4.988223 17 S 3.701183 2.680573 3.039809 4.228697 2.484852 18 O 4.188036 2.946363 2.409300 3.415326 3.674536 19 O 3.561188 2.959616 3.448199 4.369229 3.027434 6 7 8 9 10 6 H 0.000000 7 C 2.771760 0.000000 8 C 4.630399 2.639693 0.000000 9 H 5.186549 4.614446 2.769354 0.000000 10 C 4.750229 2.407354 1.514424 3.951115 0.000000 11 C 3.949191 1.492840 2.411105 4.750514 1.342680 12 H 5.614416 3.747793 1.108409 2.501596 2.219297 13 H 5.727340 3.440695 2.246265 4.403206 1.079470 14 H 4.400959 2.225647 3.448306 5.738664 2.157082 15 H 1.801237 3.500755 4.272154 3.856447 4.795941 16 H 3.857401 4.262586 3.511658 1.804260 4.471571 17 S 4.053060 1.879068 2.679613 4.852461 3.030153 18 O 4.885243 2.683698 1.443991 3.708735 2.375205 19 O 3.828816 2.693630 3.584374 5.058223 4.265976 11 12 13 14 15 11 C 0.000000 12 H 3.379223 0.000000 13 H 2.161157 2.502538 0.000000 14 H 1.083084 4.343847 2.601267 0.000000 15 H 4.472256 5.013911 5.701584 5.174995 0.000000 16 H 4.797303 3.775342 5.166086 5.711603 2.241642 17 S 2.682501 3.580668 3.993017 3.483409 4.546112 18 O 2.852401 2.013061 3.151608 3.847031 4.796974 19 O 3.896613 4.400306 5.281628 4.703611 4.248447 16 17 18 19 16 H 0.000000 17 S 4.882894 0.000000 18 O 4.327313 1.702410 0.000000 19 O 4.785474 1.455923 2.610826 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 1.448944 -1.980427 -0.829884 2 6 0 0.854173 -0.819730 -0.543645 3 6 0 1.374756 0.192188 0.409451 4 6 0 2.506792 0.091198 1.106636 5 1 0 -0.845243 -1.139277 -1.890480 6 1 0 1.044898 -2.704517 -1.521682 7 6 0 -0.457621 -0.402917 -1.164292 8 6 0 0.455892 1.405797 0.527462 9 1 0 2.850203 0.845133 1.801140 10 6 0 0.134609 1.910997 -0.863591 11 6 0 -0.352406 0.984676 -1.704743 12 1 0 0.814821 2.183215 1.231281 13 1 0 0.285396 2.955758 -1.089405 14 1 0 -0.661047 1.169362 -2.726361 15 1 0 2.377752 -2.300300 -0.379508 16 1 0 3.170962 -0.760693 1.043652 17 16 0 -1.628874 -0.262005 0.298311 18 8 0 -0.791888 0.976132 1.113586 19 8 0 -1.553936 -1.519544 1.028168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566020 1.1202525 0.9698302 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8339176794 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000043 0.000572 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323586731622E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016838 -0.000058517 0.000007195 2 6 -0.000020920 0.000040616 0.000013627 3 6 0.000032741 0.000010846 -0.000026109 4 6 0.000024469 0.000016215 0.000028429 5 1 -0.000002058 -0.000021992 0.000004552 6 1 0.000004186 -0.000005282 -0.000001162 7 6 0.000003130 0.000041728 -0.000003778 8 6 -0.000056133 0.000003400 0.000063957 9 1 0.000000417 -0.000002142 -0.000006979 10 6 0.000028059 -0.000048149 0.000023995 11 6 0.000016855 0.000046589 0.000021540 12 1 0.000008218 0.000004452 -0.000020919 13 1 -0.000013207 0.000007987 -0.000017895 14 1 -0.000016830 -0.000006925 -0.000008638 15 1 -0.000008723 0.000000545 0.000000329 16 1 0.000000413 -0.000003198 -0.000006928 17 16 -0.000041696 0.000066104 -0.000032119 18 8 0.000042762 -0.000093687 -0.000029145 19 8 0.000015156 0.000001411 -0.000009952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093687 RMS 0.000028516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074182 RMS 0.000015300 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -2.43D-07 DEPred=-1.69D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.99D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00466 0.01575 0.01789 0.01801 0.01807 Eigenvalues --- 0.01917 0.02047 0.02079 0.02635 0.02860 Eigenvalues --- 0.03281 0.04359 0.04803 0.05636 0.06336 Eigenvalues --- 0.07849 0.07911 0.11422 0.11691 0.13685 Eigenvalues --- 0.14916 0.15762 0.15999 0.16008 0.16026 Eigenvalues --- 0.16121 0.16487 0.18685 0.21121 0.24510 Eigenvalues --- 0.24774 0.24994 0.27939 0.33095 0.33689 Eigenvalues --- 0.33890 0.34734 0.35094 0.36931 0.37223 Eigenvalues --- 0.37230 0.37275 0.37635 0.40641 0.43362 Eigenvalues --- 0.45082 0.49105 0.54005 0.72727 0.75393 Eigenvalues --- 0.78272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.03635200D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71107 -0.69935 -0.11287 0.09181 0.00935 Iteration 1 RMS(Cart)= 0.00090817 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52326 0.00007 0.00006 0.00004 0.00010 2.52337 R2 2.04068 0.00001 0.00004 -0.00001 0.00004 2.04072 R3 2.04217 0.00001 0.00002 0.00000 0.00002 2.04218 R4 2.80507 -0.00001 -0.00009 0.00001 -0.00008 2.80499 R5 2.85326 0.00002 -0.00002 0.00001 -0.00001 2.85325 R6 2.51963 -0.00002 -0.00005 0.00003 -0.00002 2.51961 R7 2.88521 -0.00004 -0.00003 -0.00005 -0.00009 2.88513 R8 2.04290 0.00000 0.00002 -0.00001 0.00001 2.04291 R9 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 R10 2.08712 0.00002 0.00007 0.00001 0.00009 2.08721 R11 2.82106 0.00002 0.00001 0.00001 0.00003 2.82108 R12 3.55092 0.00004 -0.00003 0.00019 0.00015 3.55108 R13 2.86185 0.00000 0.00011 -0.00002 0.00009 2.86193 R14 2.09459 0.00000 -0.00011 0.00004 -0.00007 2.09452 R15 2.72875 0.00003 0.00007 0.00004 0.00011 2.72886 R16 2.53730 -0.00004 -0.00009 0.00006 -0.00003 2.53727 R17 2.03990 0.00000 -0.00001 0.00001 0.00000 2.03990 R18 2.04673 -0.00002 -0.00005 -0.00001 -0.00006 2.04668 R19 3.21709 -0.00007 0.00011 -0.00012 -0.00001 3.21708 R20 2.75130 0.00000 0.00001 -0.00002 -0.00002 2.75128 A1 2.15740 0.00000 -0.00005 0.00000 -0.00005 2.15735 A2 2.15412 0.00000 -0.00004 0.00000 -0.00005 2.15407 A3 1.97153 0.00000 0.00010 0.00001 0.00010 1.97163 A4 2.18220 0.00002 0.00009 0.00000 0.00009 2.18229 A5 2.13987 0.00000 -0.00002 0.00000 -0.00003 2.13984 A6 1.96107 -0.00003 -0.00006 0.00000 -0.00006 1.96100 A7 2.19182 0.00000 0.00008 0.00000 0.00008 2.19189 A8 1.96107 0.00002 0.00003 0.00001 0.00004 1.96111 A9 2.13029 -0.00002 -0.00010 -0.00002 -0.00012 2.13017 A10 2.15652 0.00000 -0.00004 0.00001 -0.00003 2.15649 A11 2.15357 0.00000 -0.00003 0.00000 -0.00004 2.15353 A12 1.97303 0.00000 0.00007 -0.00001 0.00006 1.97309 A13 1.97266 -0.00001 -0.00008 -0.00005 -0.00013 1.97253 A14 1.92216 0.00000 0.00007 0.00014 0.00021 1.92237 A15 1.81552 0.00001 0.00022 -0.00004 0.00018 1.81570 A16 1.98932 0.00000 0.00009 0.00004 0.00013 1.98945 A17 1.92092 0.00000 -0.00022 0.00002 -0.00020 1.92073 A18 1.82970 0.00000 -0.00008 -0.00012 -0.00020 1.82950 A19 1.89847 0.00000 -0.00015 0.00000 -0.00015 1.89833 A20 1.99512 0.00001 0.00017 0.00004 0.00021 1.99533 A21 1.89115 0.00000 0.00009 -0.00004 0.00005 1.89120 A22 2.00201 0.00000 0.00001 0.00002 0.00003 2.00204 A23 1.86375 -0.00001 0.00013 0.00001 0.00014 1.86388 A24 1.80367 0.00000 -0.00024 -0.00003 -0.00027 1.80340 A25 2.00671 0.00000 0.00004 0.00001 0.00005 2.00676 A26 2.07759 -0.00002 -0.00010 -0.00008 -0.00019 2.07741 A27 2.19856 0.00002 0.00006 0.00008 0.00013 2.19870 A28 2.02643 -0.00001 -0.00010 -0.00001 -0.00011 2.02631 A29 2.07133 0.00000 0.00001 -0.00002 -0.00001 2.07132 A30 2.18541 0.00001 0.00010 0.00003 0.00013 2.18553 A31 1.69193 -0.00002 0.00000 -0.00006 -0.00006 1.69188 A32 1.86852 0.00002 -0.00004 0.00011 0.00007 1.86859 A33 1.94208 0.00001 0.00014 0.00003 0.00017 1.94225 A34 2.03405 0.00002 -0.00009 0.00012 0.00003 2.03409 D1 3.13205 0.00000 -0.00003 0.00013 0.00010 3.13214 D2 0.00221 0.00000 0.00006 0.00024 0.00030 0.00251 D3 0.00937 0.00000 0.00004 -0.00023 -0.00019 0.00918 D4 -3.12046 0.00000 0.00013 -0.00012 0.00001 -3.12046 D5 0.00640 0.00001 0.00096 0.00067 0.00163 0.00803 D6 -3.13117 0.00001 0.00062 0.00064 0.00126 -3.12991 D7 3.13728 0.00000 0.00088 0.00057 0.00145 3.13873 D8 -0.00029 0.00000 0.00054 0.00054 0.00108 0.00079 D9 -0.03005 0.00000 -0.00018 -0.00041 -0.00059 -0.03063 D10 -2.27741 0.00000 -0.00030 -0.00054 -0.00083 -2.27824 D11 2.05317 -0.00001 -0.00034 -0.00044 -0.00078 2.05239 D12 3.12195 0.00000 -0.00010 -0.00031 -0.00041 3.12154 D13 0.87459 0.00001 -0.00022 -0.00044 -0.00066 0.87394 D14 -1.07801 0.00000 -0.00026 -0.00034 -0.00060 -1.07861 D15 -3.12991 0.00001 -0.00032 0.00060 0.00029 -3.12962 D16 -0.00137 -0.00001 -0.00008 -0.00048 -0.00056 -0.00193 D17 0.00729 0.00001 0.00006 0.00064 0.00069 0.00799 D18 3.13583 -0.00001 0.00029 -0.00045 -0.00016 3.13567 D19 -0.87804 -0.00001 -0.00039 -0.00032 -0.00072 -0.87876 D20 -3.14073 -0.00001 -0.00042 -0.00038 -0.00080 -3.14153 D21 1.14184 -0.00001 -0.00027 -0.00034 -0.00061 1.14123 D22 2.26741 -0.00001 -0.00072 -0.00035 -0.00107 2.26634 D23 0.00472 -0.00001 -0.00074 -0.00041 -0.00116 0.00356 D24 -1.99589 -0.00001 -0.00060 -0.00037 -0.00096 -1.99686 D25 -0.88546 -0.00001 -0.00022 0.00005 -0.00018 -0.88563 D26 2.24964 -0.00001 -0.00021 0.00013 -0.00008 2.24956 D27 -3.12371 0.00000 -0.00025 -0.00003 -0.00028 -3.12400 D28 0.01138 0.00000 -0.00023 0.00005 -0.00019 0.01120 D29 1.05794 0.00000 0.00002 0.00000 0.00002 1.05796 D30 -2.09015 0.00001 0.00004 0.00008 0.00012 -2.09003 D31 1.08168 0.00000 -0.00042 -0.00023 -0.00065 1.08103 D32 -0.92219 0.00000 -0.00056 -0.00027 -0.00083 -0.92301 D33 -3.08341 -0.00001 -0.00050 -0.00030 -0.00080 -3.08421 D34 1.19591 -0.00001 -0.00064 -0.00034 -0.00098 1.19493 D35 -0.93706 -0.00001 -0.00056 -0.00032 -0.00088 -0.93794 D36 -2.94093 -0.00001 -0.00070 -0.00036 -0.00106 -2.94199 D37 0.92808 0.00000 -0.00005 -0.00009 -0.00014 0.92794 D38 -2.23898 0.00000 -0.00007 -0.00011 -0.00018 -2.23917 D39 -3.09622 0.00001 0.00006 -0.00002 0.00005 -3.09618 D40 0.01990 0.00001 0.00004 -0.00004 0.00000 0.01990 D41 -1.10941 0.00001 -0.00015 -0.00004 -0.00019 -1.10960 D42 2.00671 0.00000 -0.00017 -0.00006 -0.00023 2.00648 D43 -0.99834 0.00000 -0.00052 -0.00032 -0.00084 -0.99918 D44 1.04400 0.00000 -0.00058 -0.00034 -0.00092 1.04308 D45 -3.12127 -0.00001 -0.00063 -0.00033 -0.00096 -3.12222 D46 -0.03681 0.00001 0.00027 0.00017 0.00044 -0.03638 D47 3.11175 0.00000 0.00025 0.00008 0.00033 3.11209 D48 3.13229 0.00001 0.00029 0.00020 0.00049 3.13279 D49 -0.00233 0.00001 0.00028 0.00011 0.00039 -0.00194 D50 -0.06364 0.00000 0.00073 0.00045 0.00118 -0.06246 D51 1.88026 0.00002 0.00073 0.00055 0.00127 1.88154 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003992 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.062958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394899 -0.977663 0.411484 2 6 0 -1.877631 0.189539 0.020176 3 6 0 -2.631629 1.463928 -0.083126 4 6 0 -3.922888 1.627132 0.206288 5 1 0 0.144915 -0.594368 -0.293864 6 1 0 -1.826198 -1.893804 0.470236 7 6 0 -0.431530 0.343273 -0.385881 8 6 0 -1.759773 2.616440 -0.575600 9 1 0 -4.442618 2.570039 0.108791 10 6 0 -0.496052 2.661989 0.257799 11 6 0 0.181231 1.504580 0.324402 12 1 0 -2.291111 3.585058 -0.664776 13 1 0 -0.204644 3.594551 0.716775 14 1 0 1.116310 1.357423 0.850690 15 1 0 -3.431941 -1.106728 0.686711 16 1 0 -4.561749 0.824963 0.551531 17 16 0 -0.517787 0.872378 -2.186939 18 8 0 -1.354772 2.332796 -1.932360 19 8 0 -1.351145 -0.100672 -2.878584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335308 0.000000 3 C 2.502409 1.484336 0.000000 4 C 3.026848 2.506868 1.333321 0.000000 5 H 2.663661 2.191763 3.462685 4.661784 0.000000 6 H 1.079901 2.132021 3.497041 4.106429 2.481465 7 C 2.497095 1.509876 2.487562 3.766767 1.104503 8 C 3.780912 2.501737 1.526743 2.503826 3.743862 9 H 4.107428 3.500542 2.130726 1.081064 5.587581 10 C 4.108078 2.842224 2.472300 3.580054 3.364376 11 C 3.578486 2.461869 2.842519 4.107647 2.188413 12 H 4.689086 3.488506 2.225636 2.693496 4.851742 13 H 5.078933 3.857232 3.327108 4.237531 4.323265 14 H 4.239589 3.319245 3.863987 5.087387 2.462336 15 H 1.080677 2.130834 2.800254 2.818833 3.744054 16 H 2.822111 2.809019 2.129890 1.082040 4.988174 17 S 3.701082 2.680822 3.040443 4.229882 2.484804 18 O 4.187435 2.946071 2.409349 3.415699 3.674510 19 O 3.561332 2.960442 3.449956 4.372139 3.026996 6 7 8 9 10 6 H 0.000000 7 C 2.771741 0.000000 8 C 4.630387 2.639604 0.000000 9 H 5.186732 4.614327 2.769151 0.000000 10 C 4.750754 2.407266 1.514470 3.950449 0.000000 11 C 3.949690 1.492853 2.411169 4.749913 1.342663 12 H 5.614474 3.747665 1.108374 2.501529 2.219333 13 H 5.728198 3.440658 2.246188 4.402237 1.079467 14 H 4.401542 2.225626 3.448373 5.737816 2.157109 15 H 1.801322 3.500775 4.272184 3.856692 4.796523 16 H 3.857659 4.262567 3.511536 1.804301 4.471111 17 S 4.052688 1.879150 2.679683 4.853527 3.029839 18 O 4.884553 2.683687 1.444049 3.709093 2.375409 19 O 3.828262 2.693761 3.585166 5.061058 4.266190 11 12 13 14 15 11 C 0.000000 12 H 3.379251 0.000000 13 H 2.161212 2.502422 0.000000 14 H 1.083054 4.343905 2.601460 0.000000 15 H 4.472719 5.014066 5.702488 5.175472 0.000000 16 H 4.796804 3.775357 5.165490 5.710811 2.241911 17 S 2.682376 3.580544 3.992473 3.483207 4.546099 18 O 2.852757 2.012874 3.151624 3.847462 4.796300 19 O 3.896681 4.401033 5.281642 4.703387 4.248904 16 17 18 19 16 H 0.000000 17 S 4.884168 0.000000 18 O 4.327583 1.702403 0.000000 19 O 4.788577 1.455913 2.610962 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 1.446400 -1.982921 -0.828238 2 6 0 0.853440 -0.820977 -0.543049 3 6 0 1.375389 0.190935 0.409241 4 6 0 2.507982 0.089674 1.105463 5 1 0 -0.846073 -1.138970 -1.890030 6 1 0 1.041287 -2.706872 -1.519589 7 6 0 -0.457698 -0.402699 -1.164084 8 6 0 0.457576 1.405270 0.527373 9 1 0 2.852187 0.843595 1.799600 10 6 0 0.136678 1.910621 -0.863765 11 6 0 -0.350973 0.984649 -1.704904 12 1 0 0.816990 2.182440 1.231165 13 1 0 0.288239 2.955297 -1.089445 14 1 0 -0.659194 1.169341 -2.726615 15 1 0 2.374713 -2.303809 -0.377541 16 1 0 3.171438 -0.762780 1.042539 17 16 0 -1.629392 -0.259869 0.298084 18 8 0 -0.790519 0.976704 1.113777 19 8 0 -1.557241 -1.517661 1.027767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569094 1.1200428 0.9694749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8255341357 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000023 0.000586 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587975513E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011054 0.000007441 0.000009580 2 6 -0.000013553 -0.000012903 0.000012596 3 6 0.000015517 0.000023411 -0.000009881 4 6 -0.000012524 -0.000007113 -0.000029262 5 1 -0.000002930 0.000001807 0.000014397 6 1 -0.000007615 0.000002176 -0.000008388 7 6 0.000020080 0.000001798 -0.000019909 8 6 0.000007204 -0.000009614 0.000017799 9 1 0.000003150 -0.000002616 0.000015933 10 6 0.000002471 -0.000016437 0.000003047 11 6 -0.000006569 0.000020276 0.000001082 12 1 -0.000009157 0.000016251 -0.000003381 13 1 -0.000008042 0.000001054 -0.000002803 14 1 -0.000003920 -0.000001970 -0.000004542 15 1 -0.000001183 -0.000003251 -0.000007723 16 1 0.000002075 0.000005637 0.000013928 17 16 -0.000048036 0.000054733 -0.000006992 18 8 0.000045566 -0.000088907 0.000004315 19 8 0.000006412 0.000008229 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088907 RMS 0.000019462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072581 RMS 0.000009819 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.24D-07 DEPred=-1.06D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.27D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.01556 0.01788 0.01800 0.01817 Eigenvalues --- 0.02043 0.02057 0.02493 0.02705 0.02835 Eigenvalues --- 0.03306 0.04380 0.04608 0.05569 0.06386 Eigenvalues --- 0.07880 0.07893 0.11560 0.11667 0.13792 Eigenvalues --- 0.14144 0.15628 0.15999 0.16008 0.16016 Eigenvalues --- 0.16051 0.16152 0.18882 0.20919 0.24368 Eigenvalues --- 0.24869 0.25081 0.26091 0.32844 0.33691 Eigenvalues --- 0.33905 0.34422 0.35925 0.36902 0.37224 Eigenvalues --- 0.37230 0.37272 0.37816 0.39784 0.43367 Eigenvalues --- 0.44731 0.49159 0.54352 0.72466 0.76334 Eigenvalues --- 0.78688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.43488255D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80628 0.69801 -0.60705 0.01637 0.08639 Iteration 1 RMS(Cart)= 0.00046423 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52337 -0.00001 -0.00001 0.00003 0.00002 2.52339 R2 2.04072 -0.00001 0.00002 -0.00002 0.00000 2.04072 R3 2.04218 0.00000 0.00001 0.00000 0.00001 2.04219 R4 2.80499 0.00000 -0.00005 0.00003 -0.00001 2.80497 R5 2.85325 0.00001 0.00001 0.00001 0.00002 2.85327 R6 2.51961 0.00001 -0.00004 0.00004 0.00000 2.51961 R7 2.88513 -0.00002 -0.00004 -0.00002 -0.00006 2.88506 R8 2.04291 -0.00001 0.00001 -0.00002 0.00000 2.04291 R9 2.04476 0.00000 0.00001 -0.00001 0.00000 2.04476 R10 2.08721 0.00000 0.00004 -0.00002 0.00002 2.08723 R11 2.82108 0.00000 0.00000 0.00000 0.00001 2.82109 R12 3.55108 0.00001 -0.00004 0.00015 0.00011 3.55119 R13 2.86193 -0.00001 0.00003 -0.00003 0.00000 2.86193 R14 2.09452 0.00002 -0.00005 0.00006 0.00002 2.09454 R15 2.72886 0.00000 0.00010 -0.00006 0.00004 2.72890 R16 2.53727 -0.00002 -0.00004 0.00000 -0.00004 2.53723 R17 2.03990 0.00000 -0.00001 0.00000 -0.00001 2.03989 R18 2.04668 -0.00001 -0.00003 0.00000 -0.00003 2.04665 R19 3.21708 -0.00007 -0.00007 -0.00012 -0.00018 3.21689 R20 2.75128 -0.00001 -0.00001 -0.00003 -0.00003 2.75124 A1 2.15735 0.00000 -0.00002 0.00002 0.00000 2.15735 A2 2.15407 0.00000 -0.00002 0.00001 -0.00001 2.15406 A3 1.97163 0.00000 0.00004 -0.00003 0.00001 1.97164 A4 2.18229 0.00000 0.00006 -0.00003 0.00003 2.18232 A5 2.13984 0.00000 -0.00001 0.00001 0.00000 2.13984 A6 1.96100 -0.00001 -0.00005 0.00002 -0.00003 1.96097 A7 2.19189 -0.00001 0.00002 -0.00001 0.00001 2.19190 A8 1.96111 0.00000 0.00003 -0.00002 0.00000 1.96112 A9 2.13017 0.00001 -0.00005 0.00004 -0.00001 2.13016 A10 2.15649 0.00000 -0.00001 0.00002 0.00001 2.15650 A11 2.15353 0.00000 -0.00001 0.00001 0.00000 2.15353 A12 1.97309 0.00000 0.00003 -0.00003 0.00000 1.97309 A13 1.97253 0.00000 -0.00004 -0.00003 -0.00007 1.97246 A14 1.92237 0.00000 -0.00003 0.00010 0.00007 1.92244 A15 1.81570 0.00000 0.00009 -0.00006 0.00003 1.81573 A16 1.98945 0.00000 0.00002 0.00000 0.00001 1.98946 A17 1.92073 0.00001 -0.00008 0.00008 0.00001 1.92073 A18 1.82950 0.00000 0.00006 -0.00011 -0.00005 1.82945 A19 1.89833 0.00001 -0.00005 0.00000 -0.00005 1.89828 A20 1.99533 0.00000 0.00012 -0.00004 0.00008 1.99541 A21 1.89120 -0.00001 0.00001 -0.00002 -0.00001 1.89119 A22 2.00204 0.00000 0.00001 0.00001 0.00002 2.00206 A23 1.86388 -0.00001 0.00002 0.00002 0.00004 1.86392 A24 1.80340 0.00001 -0.00012 0.00004 -0.00008 1.80332 A25 2.00676 0.00000 0.00001 -0.00001 0.00000 2.00677 A26 2.07741 -0.00001 -0.00007 -0.00002 -0.00009 2.07732 A27 2.19870 0.00001 0.00006 0.00003 0.00009 2.19878 A28 2.02631 0.00000 -0.00005 0.00002 -0.00002 2.02629 A29 2.07132 0.00000 -0.00002 0.00000 -0.00002 2.07130 A30 2.18553 0.00000 0.00007 -0.00002 0.00005 2.18558 A31 1.69188 -0.00001 -0.00001 -0.00006 -0.00007 1.69181 A32 1.86859 0.00001 -0.00006 0.00013 0.00007 1.86866 A33 1.94225 0.00000 0.00006 0.00001 0.00006 1.94231 A34 2.03409 0.00002 0.00000 0.00012 0.00012 2.03420 D1 3.13214 -0.00001 -0.00010 -0.00016 -0.00026 3.13188 D2 0.00251 -0.00001 -0.00008 -0.00001 -0.00009 0.00242 D3 0.00918 0.00001 0.00010 -0.00002 0.00009 0.00927 D4 -3.12046 0.00001 0.00013 0.00013 0.00025 -3.12020 D5 0.00803 0.00000 0.00011 0.00063 0.00075 0.00877 D6 -3.12991 0.00000 0.00003 0.00052 0.00056 -3.12935 D7 3.13873 0.00000 0.00009 0.00050 0.00059 3.13932 D8 0.00079 0.00000 0.00001 0.00039 0.00040 0.00119 D9 -0.03063 -0.00001 0.00003 -0.00042 -0.00039 -0.03102 D10 -2.27824 0.00000 0.00007 -0.00048 -0.00041 -2.27865 D11 2.05239 0.00000 -0.00003 -0.00037 -0.00040 2.05199 D12 3.12154 0.00000 0.00005 -0.00029 -0.00024 3.12130 D13 0.87394 0.00000 0.00009 -0.00035 -0.00026 0.87368 D14 -1.07861 0.00000 -0.00001 -0.00024 -0.00025 -1.07886 D15 -3.12962 -0.00001 -0.00026 -0.00022 -0.00048 -3.13010 D16 -0.00193 0.00001 0.00008 0.00024 0.00032 -0.00161 D17 0.00799 -0.00001 -0.00017 -0.00010 -0.00028 0.00771 D18 3.13567 0.00001 0.00017 0.00036 0.00053 3.13620 D19 -0.87876 0.00000 -0.00004 -0.00025 -0.00029 -0.87905 D20 -3.14153 0.00000 -0.00011 -0.00023 -0.00034 3.14131 D21 1.14123 -0.00001 -0.00003 -0.00024 -0.00028 1.14095 D22 2.26634 0.00000 -0.00012 -0.00036 -0.00047 2.26587 D23 0.00356 -0.00001 -0.00019 -0.00034 -0.00052 0.00304 D24 -1.99686 -0.00001 -0.00011 -0.00035 -0.00046 -1.99731 D25 -0.88563 0.00000 -0.00013 0.00010 -0.00003 -0.88567 D26 2.24956 0.00000 -0.00013 0.00014 0.00001 2.24957 D27 -3.12400 0.00000 -0.00006 0.00005 -0.00001 -3.12401 D28 0.01120 0.00001 -0.00006 0.00009 0.00003 0.01123 D29 1.05796 0.00000 -0.00002 0.00002 0.00001 1.05797 D30 -2.09003 0.00000 -0.00001 0.00006 0.00005 -2.08998 D31 1.08103 0.00000 -0.00004 -0.00014 -0.00019 1.08085 D32 -0.92301 0.00000 -0.00008 -0.00016 -0.00025 -0.92326 D33 -3.08421 0.00000 -0.00009 -0.00016 -0.00025 -3.08445 D34 1.19493 0.00000 -0.00012 -0.00018 -0.00031 1.19463 D35 -0.93794 0.00000 -0.00007 -0.00019 -0.00026 -0.93820 D36 -2.94199 0.00000 -0.00011 -0.00021 -0.00032 -2.94230 D37 0.92794 0.00000 0.00000 0.00001 0.00000 0.92794 D38 -2.23917 0.00000 -0.00007 0.00002 -0.00005 -2.23922 D39 -3.09618 0.00001 0.00012 -0.00004 0.00008 -3.09609 D40 0.01990 0.00000 0.00006 -0.00003 0.00003 0.01993 D41 -1.10960 0.00001 0.00000 0.00002 0.00002 -1.10958 D42 2.00648 0.00001 -0.00007 0.00003 -0.00004 2.00644 D43 -0.99918 0.00000 -0.00004 -0.00022 -0.00026 -0.99944 D44 1.04308 0.00000 -0.00008 -0.00022 -0.00030 1.04278 D45 -3.12222 0.00000 -0.00012 -0.00018 -0.00030 -3.12253 D46 -0.03638 0.00000 0.00007 0.00005 0.00012 -0.03625 D47 3.11209 0.00000 0.00007 0.00001 0.00008 3.11217 D48 3.13279 0.00001 0.00015 0.00004 0.00019 3.13297 D49 -0.00194 0.00000 0.00014 0.00000 0.00014 -0.00180 D50 -0.06246 0.00000 0.00008 0.00028 0.00037 -0.06210 D51 1.88154 0.00001 0.00003 0.00041 0.00044 1.88197 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-4.500527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395068 -0.977786 0.411054 2 6 0 -1.877704 0.189521 0.020145 3 6 0 -2.631652 1.463936 -0.083095 4 6 0 -3.922797 1.627283 0.206751 5 1 0 0.144900 -0.594318 -0.293463 6 1 0 -1.826423 -1.893980 0.469539 7 6 0 -0.431537 0.343321 -0.385682 8 6 0 -1.759857 2.616350 -0.575804 9 1 0 -4.442397 2.570305 0.109698 10 6 0 -0.496183 2.662095 0.257653 11 6 0 0.181110 1.504732 0.324537 12 1 0 -2.291182 3.584955 -0.665294 13 1 0 -0.204869 3.594812 0.716366 14 1 0 1.116113 1.357639 0.850943 15 1 0 -3.432207 -1.106934 0.685891 16 1 0 -4.561525 0.825282 0.552630 17 16 0 -0.517474 0.872266 -2.186865 18 8 0 -1.354830 2.332399 -1.932516 19 8 0 -1.350331 -0.101026 -2.878735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335320 0.000000 3 C 2.502432 1.484329 0.000000 4 C 3.026894 2.506869 1.333323 0.000000 5 H 2.663612 2.191730 3.462644 4.661747 0.000000 6 H 1.079902 2.132032 3.497056 4.106475 2.481413 7 C 2.497112 1.509884 2.487538 3.766754 1.104514 8 C 3.780898 2.501708 1.526711 2.503788 3.743822 9 H 4.107472 3.500544 2.130732 1.081061 5.587546 10 C 4.108288 2.842294 2.472230 3.579820 3.364363 11 C 3.578697 2.461940 2.842438 4.107426 2.188434 12 H 4.689128 3.488519 2.225667 2.693531 4.851708 13 H 5.079255 3.857344 3.327017 4.237200 4.323297 14 H 4.239823 3.319287 3.863867 5.087073 2.462327 15 H 1.080682 2.130843 2.800286 2.818900 3.744009 16 H 2.822169 2.809026 2.129891 1.082041 4.988143 17 S 3.700977 2.680907 3.040669 4.230328 2.484870 18 O 4.187092 2.945880 2.409328 3.415862 3.674419 19 O 3.561305 2.960751 3.450579 4.373198 3.026993 6 7 8 9 10 6 H 0.000000 7 C 2.771755 0.000000 8 C 4.630361 2.639553 0.000000 9 H 5.186777 4.614311 2.769125 0.000000 10 C 4.751026 2.407233 1.514469 3.950054 0.000000 11 C 3.949994 1.492857 2.411153 4.749570 1.342642 12 H 5.614497 3.747619 1.108382 2.501570 2.219352 13 H 5.728629 3.440651 2.246125 4.401625 1.079463 14 H 4.401933 2.225602 3.448357 5.737338 2.157104 15 H 1.801331 3.500790 4.272173 3.856756 4.796791 16 H 3.857729 4.262572 3.511500 1.804297 4.470783 17 S 4.052400 1.879209 2.679712 4.854128 3.029787 18 O 4.884112 2.683579 1.444071 3.709489 2.375461 19 O 3.827830 2.693870 3.585433 5.062373 4.266302 11 12 13 14 15 11 C 0.000000 12 H 3.379248 0.000000 13 H 2.161236 2.502354 0.000000 14 H 1.083038 4.343912 2.601547 0.000000 15 H 4.472967 5.014126 5.702898 5.175768 0.000000 16 H 4.796485 3.775393 5.165032 5.710339 2.242002 17 S 2.682382 3.580488 3.992333 3.483169 4.545946 18 O 2.852794 2.012835 3.151613 3.847514 4.795890 19 O 3.896758 4.401247 5.281671 4.703355 4.248837 16 17 18 19 16 H 0.000000 17 S 4.884812 0.000000 18 O 4.327846 1.702306 0.000000 19 O 4.789998 1.455896 2.610921 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 1.445234 -1.983912 -0.827730 2 6 0 0.853094 -0.821447 -0.542903 3 6 0 1.375618 0.190322 0.409211 4 6 0 2.508426 0.088787 1.105047 5 1 0 -0.846395 -1.138523 -1.890079 6 1 0 1.039566 -2.707825 -1.518796 7 6 0 -0.457753 -0.402432 -1.164078 8 6 0 0.458302 1.404978 0.527475 9 1 0 2.853273 0.842811 1.798748 10 6 0 0.137663 1.910571 -0.863633 11 6 0 -0.350313 0.984880 -1.704860 12 1 0 0.817920 2.181952 1.231390 13 1 0 0.289631 2.955227 -1.089113 14 1 0 -0.658361 1.169714 -2.726581 15 1 0 2.373205 -2.305410 -0.376752 16 1 0 3.171801 -0.763697 1.041675 17 16 0 -1.629612 -0.258994 0.297974 18 8 0 -0.789974 0.976813 1.113839 19 8 0 -1.558583 -1.516918 1.027504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570428 1.1199817 0.9693394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8235824956 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000010 0.000261 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588394362E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008898 0.000018401 -0.000014640 2 6 -0.000006273 -0.000022798 -0.000000087 3 6 -0.000002222 0.000017652 -0.000001115 4 6 -0.000002169 0.000001251 0.000023240 5 1 -0.000002142 0.000009175 0.000012123 6 1 -0.000005798 0.000005131 0.000000687 7 6 0.000018080 -0.000015288 -0.000020421 8 6 0.000014138 -0.000007061 -0.000005235 9 1 -0.000001714 -0.000006846 -0.000004516 10 6 -0.000010727 0.000012571 -0.000005061 11 6 -0.000004161 -0.000005749 -0.000006658 12 1 -0.000010099 0.000011682 0.000001231 13 1 -0.000003373 -0.000001152 0.000005354 14 1 0.000003701 -0.000000187 -0.000000604 15 1 0.000003253 -0.000001330 -0.000000446 16 1 -0.000002544 0.000001295 -0.000006031 17 16 -0.000031203 0.000036523 0.000014125 18 8 0.000035686 -0.000053051 0.000005954 19 8 -0.000001331 -0.000000216 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053051 RMS 0.000013929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043988 RMS 0.000006980 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.19D-08 DEPred=-4.50D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.26D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.01554 0.01767 0.01800 0.01814 Eigenvalues --- 0.02049 0.02116 0.02586 0.02796 0.03189 Eigenvalues --- 0.04041 0.04357 0.04621 0.05575 0.06371 Eigenvalues --- 0.07813 0.07937 0.11294 0.11620 0.12786 Eigenvalues --- 0.14136 0.15620 0.15951 0.15999 0.16017 Eigenvalues --- 0.16031 0.16142 0.18949 0.21074 0.23412 Eigenvalues --- 0.24830 0.25070 0.25251 0.32331 0.33689 Eigenvalues --- 0.33748 0.33905 0.35250 0.37152 0.37226 Eigenvalues --- 0.37232 0.37273 0.37515 0.40043 0.43433 Eigenvalues --- 0.44437 0.49369 0.54332 0.72638 0.77184 Eigenvalues --- 0.82515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.08105107D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19787 0.05900 -0.52888 0.23612 0.03588 Iteration 1 RMS(Cart)= 0.00021368 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00002 -0.00004 -0.00002 2.52337 R2 2.04072 -0.00001 -0.00001 -0.00001 -0.00002 2.04070 R3 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04219 R4 2.80497 0.00001 0.00001 0.00000 0.00001 2.80499 R5 2.85327 0.00000 0.00003 0.00000 0.00003 2.85330 R6 2.51961 0.00001 0.00001 -0.00001 0.00000 2.51961 R7 2.88506 0.00000 -0.00004 0.00001 -0.00003 2.88503 R8 2.04291 0.00000 -0.00001 -0.00001 -0.00002 2.04289 R9 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R10 2.08723 -0.00001 0.00000 -0.00002 -0.00001 2.08721 R11 2.82109 0.00000 0.00001 0.00000 0.00001 2.82110 R12 3.55119 -0.00001 0.00007 -0.00004 0.00003 3.55122 R13 2.86193 -0.00001 -0.00003 0.00000 -0.00003 2.86190 R14 2.09454 0.00001 0.00003 0.00002 0.00004 2.09458 R15 2.72890 0.00000 0.00004 0.00001 0.00005 2.72895 R16 2.53723 0.00001 0.00000 -0.00001 -0.00001 2.53722 R17 2.03989 0.00000 0.00000 0.00000 0.00000 2.03989 R18 2.04665 0.00000 -0.00001 0.00001 -0.00001 2.04664 R19 3.21689 -0.00004 -0.00017 -0.00006 -0.00023 3.21666 R20 2.75124 0.00000 -0.00002 0.00000 -0.00001 2.75123 A1 2.15735 0.00000 0.00001 0.00000 0.00002 2.15736 A2 2.15406 0.00000 0.00000 0.00000 0.00000 2.15407 A3 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A4 2.18232 -0.00001 0.00002 -0.00003 -0.00001 2.18231 A5 2.13984 0.00000 0.00000 0.00000 0.00001 2.13984 A6 1.96097 0.00000 -0.00002 0.00003 0.00001 1.96098 A7 2.19190 -0.00001 -0.00001 -0.00002 -0.00003 2.19188 A8 1.96112 -0.00001 0.00001 -0.00003 -0.00002 1.96110 A9 2.13016 0.00001 0.00000 0.00004 0.00005 2.13020 A10 2.15650 0.00000 0.00001 0.00000 0.00002 2.15652 A11 2.15353 0.00000 0.00000 0.00000 0.00000 2.15354 A12 1.97309 0.00000 -0.00002 -0.00001 -0.00002 1.97307 A13 1.97246 0.00000 -0.00003 0.00001 -0.00003 1.97244 A14 1.92244 0.00000 0.00001 0.00001 0.00002 1.92246 A15 1.81573 -0.00001 -0.00004 0.00000 -0.00005 1.81568 A16 1.98946 0.00000 -0.00001 -0.00002 -0.00003 1.98943 A17 1.92073 0.00001 0.00004 0.00004 0.00008 1.92082 A18 1.82945 0.00000 0.00003 -0.00003 0.00000 1.82945 A19 1.89828 0.00001 0.00002 -0.00006 -0.00005 1.89823 A20 1.99541 0.00000 0.00004 -0.00003 0.00001 1.99542 A21 1.89119 -0.00001 -0.00005 0.00006 0.00001 1.89120 A22 2.00206 0.00000 0.00002 0.00000 0.00002 2.00208 A23 1.86392 0.00000 -0.00002 0.00000 -0.00002 1.86391 A24 1.80332 0.00001 -0.00002 0.00004 0.00002 1.80334 A25 2.00677 0.00000 -0.00001 -0.00002 -0.00002 2.00674 A26 2.07732 0.00000 -0.00005 0.00003 -0.00002 2.07729 A27 2.19878 0.00000 0.00006 -0.00001 0.00005 2.19883 A28 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A29 2.07130 0.00000 -0.00002 0.00000 -0.00003 2.07127 A30 2.18558 0.00000 0.00002 -0.00002 0.00001 2.18559 A31 1.69181 0.00000 -0.00005 0.00000 -0.00005 1.69175 A32 1.86866 0.00000 0.00003 0.00001 0.00004 1.86870 A33 1.94231 0.00000 0.00001 0.00006 0.00007 1.94238 A34 2.03420 0.00001 0.00010 0.00004 0.00014 2.03434 D1 3.13188 0.00000 -0.00005 0.00003 -0.00003 3.13186 D2 0.00242 0.00000 0.00000 0.00004 0.00004 0.00245 D3 0.00927 0.00000 -0.00002 0.00001 -0.00002 0.00925 D4 -3.12020 0.00000 0.00003 0.00002 0.00005 -3.12015 D5 0.00877 0.00000 0.00007 0.00031 0.00038 0.00915 D6 -3.12935 0.00000 0.00011 0.00023 0.00034 -3.12901 D7 3.13932 0.00000 0.00002 0.00030 0.00032 3.13964 D8 0.00119 0.00000 0.00006 0.00022 0.00028 0.00148 D9 -0.03102 -0.00001 -0.00013 -0.00019 -0.00032 -0.03134 D10 -2.27865 0.00000 -0.00010 -0.00017 -0.00027 -2.27892 D11 2.05199 0.00000 -0.00012 -0.00014 -0.00026 2.05173 D12 3.12130 -0.00001 -0.00008 -0.00018 -0.00026 3.12104 D13 0.87368 0.00000 -0.00005 -0.00016 -0.00021 0.87346 D14 -1.07886 0.00000 -0.00007 -0.00013 -0.00020 -1.07907 D15 -3.13010 0.00001 0.00011 -0.00003 0.00009 -3.13001 D16 -0.00161 0.00000 -0.00005 -0.00007 -0.00012 -0.00173 D17 0.00771 0.00000 0.00007 0.00005 0.00013 0.00784 D18 3.13620 -0.00001 -0.00009 0.00001 -0.00008 3.13613 D19 -0.87905 0.00000 -0.00004 -0.00020 -0.00024 -0.87929 D20 3.14131 0.00000 -0.00011 -0.00013 -0.00024 3.14107 D21 1.14095 -0.00001 -0.00008 -0.00020 -0.00028 1.14067 D22 2.26587 0.00000 -0.00001 -0.00027 -0.00028 2.26559 D23 0.00304 0.00000 -0.00008 -0.00020 -0.00028 0.00276 D24 -1.99731 -0.00001 -0.00005 -0.00027 -0.00032 -1.99763 D25 -0.88567 0.00000 0.00000 0.00005 0.00005 -0.88561 D26 2.24957 0.00000 0.00004 0.00001 0.00005 2.24962 D27 -3.12401 0.00000 0.00004 0.00006 0.00010 -3.12391 D28 0.01123 0.00000 0.00008 0.00001 0.00009 0.01132 D29 1.05797 -0.00001 -0.00003 0.00004 0.00001 1.05798 D30 -2.08998 0.00000 0.00001 0.00000 0.00000 -2.08998 D31 1.08085 0.00000 0.00004 -0.00004 -0.00001 1.08084 D32 -0.92326 0.00000 0.00004 -0.00011 -0.00007 -0.92333 D33 -3.08445 0.00000 0.00000 -0.00002 -0.00002 -3.08447 D34 1.19463 0.00000 0.00000 -0.00008 -0.00008 1.19454 D35 -0.93820 0.00000 0.00003 -0.00004 -0.00001 -0.93821 D36 -2.94230 0.00000 0.00003 -0.00011 -0.00008 -2.94238 D37 0.92794 0.00000 -0.00001 0.00010 0.00009 0.92804 D38 -2.23922 0.00000 -0.00006 0.00016 0.00010 -2.23912 D39 -3.09609 0.00000 0.00007 0.00001 0.00008 -3.09601 D40 0.01993 0.00000 0.00002 0.00007 0.00009 0.02002 D41 -1.10958 0.00001 0.00005 0.00006 0.00011 -1.10947 D42 2.00644 0.00001 0.00000 0.00012 0.00011 2.00656 D43 -0.99944 0.00000 0.00002 -0.00001 0.00000 -0.99944 D44 1.04278 0.00000 0.00000 -0.00006 -0.00006 1.04272 D45 -3.12253 0.00000 0.00000 -0.00003 -0.00003 -3.12256 D46 -0.03625 0.00000 0.00003 -0.00003 0.00000 -0.03626 D47 3.11217 0.00000 -0.00001 0.00001 0.00000 3.11217 D48 3.13297 0.00000 0.00009 -0.00010 -0.00001 3.13296 D49 -0.00180 0.00000 0.00005 -0.00005 0.00000 -0.00180 D50 -0.06210 0.00000 -0.00002 0.00006 0.00005 -0.06205 D51 1.88197 0.00000 -0.00001 0.00009 0.00009 1.88206 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.577840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3333 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5267 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(4,16) 1.082 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1045 -DE/DX = 0.0 ! ! R11 R(7,11) 1.4929 -DE/DX = 0.0 ! ! R12 R(7,17) 1.8792 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5145 -DE/DX = 0.0 ! ! R14 R(8,12) 1.1084 -DE/DX = 0.0 ! ! R15 R(8,18) 1.4441 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3426 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0795 -DE/DX = 0.0 ! ! R18 R(11,14) 1.083 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7023 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.607 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.4188 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9665 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.0377 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.6037 -DE/DX = 0.0 ! ! A6 A(3,2,7) 112.3555 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.5869 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.3637 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.0491 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.5584 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.3883 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0496 -DE/DX = 0.0 ! ! A13 A(2,7,5) 113.0139 -DE/DX = 0.0 ! ! A14 A(2,7,11) 110.1478 -DE/DX = 0.0 ! ! A15 A(2,7,17) 104.0336 -DE/DX = 0.0 ! ! A16 A(5,7,11) 113.9877 -DE/DX = 0.0 ! ! A17 A(5,7,17) 110.05 -DE/DX = 0.0 ! ! A18 A(11,7,17) 104.8198 -DE/DX = 0.0 ! ! A19 A(3,8,10) 108.7634 -DE/DX = 0.0 ! ! A20 A(3,8,12) 114.3284 -DE/DX = 0.0 ! ! A21 A(3,8,18) 108.3571 -DE/DX = 0.0 ! ! A22 A(10,8,12) 114.7098 -DE/DX = 0.0 ! ! A23 A(10,8,18) 106.7949 -DE/DX = 0.0 ! ! A24 A(12,8,18) 103.3225 -DE/DX = 0.0 ! ! A25 A(8,10,11) 114.9792 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.0215 -DE/DX = 0.0 ! ! A27 A(11,10,13) 125.981 -DE/DX = 0.0 ! ! A28 A(7,11,10) 116.0977 -DE/DX = 0.0 ! ! A29 A(7,11,14) 118.6765 -DE/DX = 0.0 ! ! A30 A(10,11,14) 125.2246 -DE/DX = 0.0 ! ! A31 A(7,17,18) 96.9333 -DE/DX = 0.0 ! ! A32 A(7,17,19) 107.0664 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2861 -DE/DX = 0.0 ! ! A34 A(8,18,17) 116.5513 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.4438 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.1385 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.5309 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -178.7744 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.5027 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.2988 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.87 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0685 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -1.7775 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -130.5571 -DE/DX = 0.0 ! ! D11 D(1,2,7,17) 117.5706 -DE/DX = 0.0 ! ! D12 D(3,2,7,5) 178.8375 -DE/DX = 0.0 ! ! D13 D(3,2,7,11) 50.0579 -DE/DX = 0.0 ! ! D14 D(3,2,7,17) -61.8144 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) -179.3417 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.0923 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) 0.4417 -DE/DX = 0.0 ! ! D18 D(8,3,4,16) 179.6912 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -50.3659 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 179.9838 -DE/DX = 0.0 ! ! D21 D(2,3,8,18) 65.3719 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) 129.8246 -DE/DX = 0.0 ! ! D23 D(4,3,8,12) 0.1742 -DE/DX = 0.0 ! ! D24 D(4,3,8,18) -114.4377 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -50.7449 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 128.8909 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -178.9924 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 0.6434 -DE/DX = 0.0 ! ! D29 D(17,7,11,10) 60.617 -DE/DX = 0.0 ! ! D30 D(17,7,11,14) -119.7472 -DE/DX = 0.0 ! ! D31 D(2,7,17,18) 61.928 -DE/DX = 0.0 ! ! D32 D(2,7,17,19) -52.8988 -DE/DX = 0.0 ! ! D33 D(5,7,17,18) -176.7262 -DE/DX = 0.0 ! ! D34 D(5,7,17,19) 68.447 -DE/DX = 0.0 ! ! D35 D(11,7,17,18) -53.7548 -DE/DX = 0.0 ! ! D36 D(11,7,17,19) -168.5816 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) 53.1673 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) -128.2978 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) -177.3931 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) 1.1418 -DE/DX = 0.0 ! ! D41 D(18,8,10,11) -63.5744 -DE/DX = 0.0 ! ! D42 D(18,8,10,13) 114.9606 -DE/DX = 0.0 ! ! D43 D(3,8,18,17) -57.264 -DE/DX = 0.0 ! ! D44 D(10,8,18,17) 59.7469 -DE/DX = 0.0 ! ! D45 D(12,8,18,17) -178.9077 -DE/DX = 0.0 ! ! D46 D(8,10,11,7) -2.0772 -DE/DX = 0.0 ! ! D47 D(8,10,11,14) 178.3139 -DE/DX = 0.0 ! ! D48 D(13,10,11,7) 179.506 -DE/DX = 0.0 ! ! D49 D(13,10,11,14) -0.1029 -DE/DX = 0.0 ! ! D50 D(7,17,18,8) -3.5578 -DE/DX = 0.0 ! ! D51 D(19,17,18,8) 107.8291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395068 -0.977786 0.411054 2 6 0 -1.877704 0.189521 0.020145 3 6 0 -2.631652 1.463936 -0.083095 4 6 0 -3.922797 1.627283 0.206751 5 1 0 0.144900 -0.594318 -0.293463 6 1 0 -1.826423 -1.893980 0.469539 7 6 0 -0.431537 0.343321 -0.385682 8 6 0 -1.759857 2.616350 -0.575804 9 1 0 -4.442397 2.570305 0.109698 10 6 0 -0.496183 2.662095 0.257653 11 6 0 0.181110 1.504732 0.324537 12 1 0 -2.291182 3.584955 -0.665294 13 1 0 -0.204869 3.594812 0.716366 14 1 0 1.116113 1.357639 0.850943 15 1 0 -3.432207 -1.106934 0.685891 16 1 0 -4.561525 0.825282 0.552630 17 16 0 -0.517474 0.872266 -2.186865 18 8 0 -1.354830 2.332399 -1.932516 19 8 0 -1.350331 -0.101026 -2.878735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335320 0.000000 3 C 2.502432 1.484329 0.000000 4 C 3.026894 2.506869 1.333323 0.000000 5 H 2.663612 2.191730 3.462644 4.661747 0.000000 6 H 1.079902 2.132032 3.497056 4.106475 2.481413 7 C 2.497112 1.509884 2.487538 3.766754 1.104514 8 C 3.780898 2.501708 1.526711 2.503788 3.743822 9 H 4.107472 3.500544 2.130732 1.081061 5.587546 10 C 4.108288 2.842294 2.472230 3.579820 3.364363 11 C 3.578697 2.461940 2.842438 4.107426 2.188434 12 H 4.689128 3.488519 2.225667 2.693531 4.851708 13 H 5.079255 3.857344 3.327017 4.237200 4.323297 14 H 4.239823 3.319287 3.863867 5.087073 2.462327 15 H 1.080682 2.130843 2.800286 2.818900 3.744009 16 H 2.822169 2.809026 2.129891 1.082041 4.988143 17 S 3.700977 2.680907 3.040669 4.230328 2.484870 18 O 4.187092 2.945880 2.409328 3.415862 3.674419 19 O 3.561305 2.960751 3.450579 4.373198 3.026993 6 7 8 9 10 6 H 0.000000 7 C 2.771755 0.000000 8 C 4.630361 2.639553 0.000000 9 H 5.186777 4.614311 2.769125 0.000000 10 C 4.751026 2.407233 1.514469 3.950054 0.000000 11 C 3.949994 1.492857 2.411153 4.749570 1.342642 12 H 5.614497 3.747619 1.108382 2.501570 2.219352 13 H 5.728629 3.440651 2.246125 4.401625 1.079463 14 H 4.401933 2.225602 3.448357 5.737338 2.157104 15 H 1.801331 3.500790 4.272173 3.856756 4.796791 16 H 3.857729 4.262572 3.511500 1.804297 4.470783 17 S 4.052400 1.879209 2.679712 4.854128 3.029787 18 O 4.884112 2.683579 1.444071 3.709489 2.375461 19 O 3.827830 2.693870 3.585433 5.062373 4.266302 11 12 13 14 15 11 C 0.000000 12 H 3.379248 0.000000 13 H 2.161236 2.502354 0.000000 14 H 1.083038 4.343912 2.601547 0.000000 15 H 4.472967 5.014126 5.702898 5.175768 0.000000 16 H 4.796485 3.775393 5.165032 5.710339 2.242002 17 S 2.682382 3.580488 3.992333 3.483169 4.545946 18 O 2.852794 2.012835 3.151613 3.847514 4.795890 19 O 3.896758 4.401247 5.281671 4.703355 4.248837 16 17 18 19 16 H 0.000000 17 S 4.884812 0.000000 18 O 4.327846 1.702306 0.000000 19 O 4.789998 1.455896 2.610921 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 1.445234 -1.983912 -0.827730 2 6 0 0.853094 -0.821447 -0.542903 3 6 0 1.375618 0.190322 0.409211 4 6 0 2.508426 0.088787 1.105047 5 1 0 -0.846395 -1.138523 -1.890079 6 1 0 1.039566 -2.707825 -1.518796 7 6 0 -0.457753 -0.402432 -1.164078 8 6 0 0.458302 1.404978 0.527475 9 1 0 2.853273 0.842811 1.798748 10 6 0 0.137663 1.910571 -0.863633 11 6 0 -0.350313 0.984880 -1.704860 12 1 0 0.817920 2.181952 1.231390 13 1 0 0.289631 2.955227 -1.089113 14 1 0 -0.658361 1.169714 -2.726581 15 1 0 2.373205 -2.305410 -0.376752 16 1 0 3.171801 -0.763697 1.041675 17 16 0 -1.629612 -0.258994 0.297974 18 8 0 -0.789974 0.976813 1.113839 19 8 0 -1.558583 -1.516918 1.027504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570428 1.1199817 0.9693394 ********************************************************************** 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 -- -1.17308 -1.11267 -1.03891 -1.01205 -0.98345 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51912 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00174 0.01788 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06332 0.11375 0.11655 0.12696 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18880 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23222 0.23515 0.26763 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17308 -1.11267 -1.03891 -1.01205 -0.98345 1 1 C 1S 0.06485 -0.06312 -0.30871 -0.12954 0.35010 2 1PX -0.02938 0.01302 0.04969 -0.01605 -0.06929 3 1PY 0.04171 -0.04182 -0.11158 -0.04107 0.07950 4 1PZ 0.00970 -0.00962 -0.02889 -0.04087 0.00377 5 2 C 1S 0.20695 -0.17616 -0.39836 -0.10755 0.30624 6 1PX -0.06401 -0.00072 -0.04201 -0.13482 -0.01774 7 1PY 0.05377 -0.06568 0.04445 0.02508 -0.15538 8 1PZ 0.01202 -0.01198 0.01102 -0.10161 -0.08503 9 3 C 1S 0.17637 -0.24560 -0.24587 -0.37365 -0.20960 10 1PX -0.07430 0.05257 -0.06646 -0.10893 -0.06530 11 1PY 0.00746 -0.03889 0.10348 0.02027 -0.14311 12 1PZ -0.03174 0.02208 0.04879 -0.09216 -0.09314 13 4 C 1S 0.04776 -0.10519 -0.19737 -0.38452 -0.23523 14 1PX -0.03650 0.05629 0.05588 0.10649 0.06223 15 1PY 0.00323 -0.01247 0.02155 -0.00542 -0.05222 16 1PZ -0.01946 0.03237 0.05841 0.06069 0.01998 17 5 H 1S 0.08801 -0.03200 -0.09532 0.10507 0.10473 18 6 H 1S 0.02276 -0.01773 -0.11014 -0.03091 0.14826 19 7 C 1S 0.28083 -0.14231 -0.20782 0.26612 0.19880 20 1PX 0.00422 -0.07511 -0.09093 -0.02408 0.04859 21 1PY 0.04016 -0.08376 0.03682 0.11078 -0.09280 22 1PZ 0.09236 0.01364 0.00234 -0.05637 0.02591 23 8 C 1S 0.22339 -0.33407 0.13915 -0.14191 -0.26715 24 1PX -0.06387 0.04643 -0.18649 -0.03337 -0.13119 25 1PY -0.07652 0.04944 0.00376 0.08523 -0.04358 26 1PZ -0.03630 0.04556 0.08131 -0.13521 0.07866 27 9 H 1S 0.01493 -0.03801 -0.05848 -0.14602 -0.11137 28 10 C 1S 0.17480 -0.27805 0.00483 0.27671 -0.30051 29 1PX -0.01770 0.01202 -0.01512 -0.06685 -0.02349 30 1PY -0.08758 0.09798 0.02367 -0.08499 0.02181 31 1PZ 0.02628 -0.03717 0.06071 -0.12402 -0.02401 32 11 C 1S 0.19196 -0.24201 -0.09658 0.42524 -0.11830 33 1PX 0.01445 -0.03864 -0.01892 0.01312 -0.04356 34 1PY -0.03305 -0.01113 0.05248 0.00775 -0.12826 35 1PZ 0.08724 -0.08994 -0.00068 0.06073 -0.04408 36 12 H 1S 0.05775 -0.11221 0.05493 -0.08317 -0.13197 37 13 H 1S 0.04185 -0.08236 0.00583 0.09550 -0.12749 38 14 H 1S 0.04959 -0.06935 -0.03833 0.16650 -0.03885 39 15 H 1S 0.01768 -0.02297 -0.11710 -0.07411 0.11962 40 16 H 1S 0.01418 -0.03212 -0.08917 -0.14881 -0.06593 41 17 S 1S 0.52368 0.27516 0.06825 0.03646 0.07438 42 1PX 0.16428 -0.03662 0.04429 0.00565 0.08407 43 1PY -0.11617 -0.25313 0.13542 -0.00438 0.14252 44 1PZ 0.07561 0.14147 0.08497 -0.10355 -0.03358 45 1D 0 -0.00731 -0.00595 -0.00681 0.00882 0.00346 46 1D+1 -0.00531 0.00460 0.01419 -0.01369 0.00085 47 1D-1 -0.03234 -0.04496 0.01442 -0.00069 0.03589 48 1D+2 -0.03509 -0.04617 -0.00455 0.00587 0.01427 49 1D-2 0.01158 -0.00749 0.01860 -0.00312 0.01024 50 18 O 1S 0.30067 -0.21560 0.60745 -0.25973 0.34561 51 1PX 0.03890 -0.12734 0.06902 -0.07624 -0.07497 52 1PY -0.09014 -0.06129 -0.01320 0.00354 -0.07364 53 1PZ -0.11810 0.08207 -0.09938 0.00176 -0.02978 54 19 O 1S 0.39644 0.50349 -0.05998 -0.05329 -0.24194 55 1PX 0.01736 -0.01580 0.00394 0.00011 0.02212 56 1PY 0.20282 0.19105 0.00583 -0.01457 -0.03553 57 1PZ -0.11920 -0.11192 0.02587 -0.01015 0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.35756 0.25566 -0.04408 0.23135 -0.22784 2 1PX -0.01893 0.05856 0.02285 0.01684 -0.15233 3 1PY 0.02911 -0.02640 0.05062 -0.15028 0.18534 4 1PZ 0.00138 0.01492 0.05669 -0.06249 0.01149 5 2 C 1S 0.13915 -0.08716 0.10105 -0.23434 0.21434 6 1PX 0.10277 0.17604 0.08183 -0.05777 -0.15825 7 1PY -0.16696 -0.16033 0.08155 -0.21385 0.01224 8 1PZ -0.03953 -0.00589 0.14282 -0.11808 -0.08635 9 3 C 1S -0.13210 -0.09591 0.13891 -0.23072 -0.18989 10 1PX -0.15582 0.21689 -0.08130 0.10642 0.08217 11 1PY 0.04143 -0.10663 -0.07002 0.15824 -0.15111 12 1PZ -0.09484 0.06633 -0.12688 0.15697 -0.06375 13 4 C 1S -0.34268 0.26866 -0.15556 0.18057 0.19703 14 1PX 0.02574 0.05549 -0.06120 0.11000 0.19196 15 1PY -0.00342 -0.04794 -0.02977 0.05138 -0.06710 16 1PZ 0.01156 0.00385 -0.06928 0.10099 0.07678 17 5 H 1S -0.10490 -0.11192 -0.21341 0.12155 0.08076 18 6 H 1S 0.15743 0.11012 -0.06691 0.18571 -0.15580 19 7 C 1S -0.25439 -0.25335 -0.25989 0.11391 0.14318 20 1PX 0.09742 -0.02562 0.00987 -0.20734 0.15391 21 1PY -0.07337 0.09293 0.00748 -0.09522 -0.20608 22 1PZ 0.00908 -0.07616 0.23580 0.02920 0.08239 23 8 C 1S 0.29069 -0.27973 -0.07813 0.18771 -0.12150 24 1PX -0.05514 -0.08626 0.09382 0.02376 -0.15184 25 1PY 0.10888 0.05103 -0.04015 0.19321 0.17685 26 1PZ -0.03293 -0.04357 -0.22745 -0.01305 -0.11059 27 9 H 1S -0.14964 0.11617 -0.12187 0.16324 0.13556 28 10 C 1S 0.24507 0.25716 0.20441 0.09803 0.25374 29 1PX 0.04526 -0.09332 0.03750 0.03828 0.04287 30 1PY 0.05213 0.00859 0.04219 0.10106 0.18158 31 1PZ 0.10929 -0.22490 0.01637 0.16439 0.06084 32 11 C 1S -0.12152 0.29846 -0.19095 -0.15814 -0.23643 33 1PX 0.06763 0.02299 0.07371 -0.05038 0.09726 34 1PY 0.14760 0.21893 0.18221 -0.02658 0.05538 35 1PZ 0.03699 -0.03181 0.12957 0.05560 0.15012 36 12 H 1S 0.14410 -0.12941 -0.11495 0.16646 -0.05005 37 13 H 1S 0.13060 0.14158 0.11741 0.08662 0.22416 38 14 H 1S -0.06995 0.17007 -0.15516 -0.09674 -0.21097 39 15 H 1S 0.14682 0.15808 -0.00967 0.13275 -0.20943 40 16 H 1S -0.14245 0.16720 -0.07952 0.10321 0.18460 41 17 S 1S -0.21769 -0.00711 0.33603 0.32365 -0.13902 42 1PX -0.08104 -0.04401 0.06012 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1.12912 29 1PX 1.03393 30 1PY 1.07395 31 1PZ 1.01317 32 11 C 1S 1.10956 33 1PX 0.99174 34 1PY 0.94888 35 1PZ 1.04550 36 12 H 1S 0.85109 37 13 H 1S 0.83581 38 14 H 1S 0.85032 39 15 H 1S 0.83723 40 16 H 1S 0.83930 41 17 S 1S 1.85373 42 1PX 1.03400 43 1PY 0.76788 44 1PZ 0.80304 45 1D 0 0.06491 46 1D+1 0.05175 47 1D-1 0.06996 48 1D+2 0.08317 49 1D-2 0.09418 50 18 O 1S 1.88044 51 1PX 1.42564 52 1PY 1.61705 53 1PZ 1.64926 54 19 O 1S 1.88301 55 1PX 1.73947 56 1PY 1.41164 57 1PZ 1.61857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.360181 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047214 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.311684 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821083 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.835807 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850323 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839302 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822613 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572381 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652697 Mulliken charges: 1 1 C -0.360181 2 C 0.087798 3 C -0.047214 4 C -0.311684 5 H 0.178917 6 H 0.160814 7 C -0.414627 8 C 0.156549 9 H 0.156917 10 C -0.250171 11 C -0.095680 12 H 0.148912 13 H 0.164193 14 H 0.149677 15 H 0.162771 16 H 0.160698 17 S 1.177387 18 O -0.572381 19 O -0.652697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036596 2 C 0.087798 3 C -0.047214 4 C 0.005932 7 C -0.235709 8 C 0.305461 10 C -0.085978 11 C 0.053997 17 S 1.177387 18 O -0.572381 19 O -0.652697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7546 Y= 1.5140 Z= -3.5036 Tot= 3.8906 N-N= 3.528235824956D+02 E-N=-6.337193587279D+02 KE=-3.453652341141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173082 -0.998784 2 O -1.112672 -0.981521 3 O -1.038911 -0.956323 4 O -1.012049 -1.001027 5 O -0.983454 -0.946000 6 O -0.903092 -0.878572 7 O -0.865721 -0.847360 8 O -0.798876 -0.728250 9 O -0.781785 -0.749493 10 O -0.711301 -0.715797 11 O -0.645858 -0.621784 12 O -0.637428 -0.550936 13 O -0.613037 -0.595434 14 O -0.597689 -0.544803 15 O -0.556908 -0.514829 16 O -0.547788 -0.455896 17 O -0.527842 -0.491457 18 O -0.519117 -0.510206 19 O -0.504805 -0.471588 20 O -0.494288 -0.421115 21 O -0.472671 -0.400598 22 O -0.467104 -0.398297 23 O -0.452906 -0.421648 24 O -0.433338 -0.421709 25 O -0.409203 -0.345646 26 O -0.397219 -0.289690 27 O -0.387888 -0.366401 28 O -0.360101 -0.364159 29 O -0.321865 -0.278940 30 V -0.008853 -0.212742 31 V -0.001738 -0.250481 32 V 0.017882 -0.189998 33 V 0.034446 -0.194872 34 V 0.041608 -0.142601 35 V 0.063323 -0.236831 36 V 0.113752 -0.216515 37 V 0.116552 -0.147290 38 V 0.126962 -0.230012 39 V 0.135469 -0.201803 40 V 0.136042 -0.215780 41 V 0.148339 -0.241106 42 V 0.183330 -0.237971 43 V 0.188804 -0.256923 44 V 0.201555 -0.212804 45 V 0.202656 -0.185714 46 V 0.203830 -0.172318 47 V 0.204265 -0.195628 48 V 0.206937 -0.169427 49 V 0.209787 -0.163827 50 V 0.211831 -0.215502 51 V 0.213483 -0.224049 52 V 0.221158 -0.246259 53 V 0.223838 -0.241918 54 V 0.228146 -0.129190 55 V 0.232223 -0.122667 56 V 0.235150 -0.246520 57 V 0.267633 -0.036071 Total kinetic energy from orbitals=-3.453652341141D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||alt-da exo product min||0,1|C,-2.3950675691,-0.9777860585,0 .4110541139|C,-1.8777040459,0.189520732,0.0201451983|C,-2.631652045,1. 4639363762,-0.0830947232|C,-3.9227974783,1.6272833433,0.2067514811|H,0 .1449002278,-0.5943175071,-0.2934625484|H,-1.8264227401,-1.8939798396, 0.4695391898|C,-0.4315365311,0.3433213243,-0.3856824279|C,-1.759857095 ,2.6163496442,-0.5758039402|H,-4.4423972295,2.5703054244,0.109698053|C ,-0.496182839,2.6620949338,0.2576530596|C,0.1811096046,1.5047322318,0. 324537097|H,-2.2911816148,3.5849549823,-0.6652935425|H,-0.2048694495,3 .59481154,0.716365573|H,1.1161132551,1.3576387316,0.8509431657|H,-3.43 22070859,-1.1069335537,0.6858908955|H,-4.5615252225,0.8252816664,0.552 6303081|S,-0.5174739496,0.8722663758,-2.1868646218|O,-1.3548299884,2.3 323991845,-1.9325159156|O,-1.350331004,-0.1010260019,-2.8787348553||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=7.970e-009|RMSF=1. 393e-005|Dipole=0.835384,0.162082,1.272358|PG=C01 [X(C8H8O2S1)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:59:56 2018. 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" ---------------------- alt-da exo product min ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3950675691,-0.9777860585,0.4110541139 C,0,-1.8777040459,0.189520732,0.0201451983 C,0,-2.631652045,1.4639363762,-0.0830947232 C,0,-3.9227974783,1.6272833433,0.2067514811 H,0,0.1449002278,-0.5943175071,-0.2934625484 H,0,-1.8264227401,-1.8939798396,0.4695391898 C,0,-0.4315365311,0.3433213243,-0.3856824279 C,0,-1.759857095,2.6163496442,-0.5758039402 H,0,-4.4423972295,2.5703054244,0.109698053 C,0,-0.496182839,2.6620949338,0.2576530596 C,0,0.1811096046,1.5047322318,0.324537097 H,0,-2.2911816148,3.5849549823,-0.6652935425 H,0,-0.2048694495,3.59481154,0.716365573 H,0,1.1161132551,1.3576387316,0.8509431657 H,0,-3.4322070859,-1.1069335537,0.6858908955 H,0,-4.5615252225,0.8252816664,0.5526303081 S,0,-0.5174739496,0.8722663758,-2.1868646218 O,0,-1.3548299884,2.3323991845,-1.9325159156 O,0,-1.350331004,-0.1010260019,-2.8787348553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0799 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4843 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3333 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.5267 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1045 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.8792 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.5145 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.1084 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.4441 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3426 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0795 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7023 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.607 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.4188 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9665 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.0377 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 122.6037 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 112.3555 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.5869 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 112.3637 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 122.0491 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.5584 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.3883 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0496 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 113.0139 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 110.1478 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 104.0336 calculate D2E/DX2 analytically ! ! A16 A(5,7,11) 113.9877 calculate D2E/DX2 analytically ! ! A17 A(5,7,17) 110.05 calculate D2E/DX2 analytically ! ! A18 A(11,7,17) 104.8198 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 108.7634 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 114.3284 calculate D2E/DX2 analytically ! ! A21 A(3,8,18) 108.3571 calculate D2E/DX2 analytically ! ! A22 A(10,8,12) 114.7098 calculate D2E/DX2 analytically ! ! A23 A(10,8,18) 106.7949 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 103.3225 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 114.9792 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.0215 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 125.981 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 116.0977 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 118.6765 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 125.2246 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 96.9333 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 107.0664 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2861 calculate D2E/DX2 analytically ! ! A34 A(8,18,17) 116.5513 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.4438 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 0.1385 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.5309 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -178.7744 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.5027 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.2988 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.87 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.0685 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -1.7775 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -130.5571 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,17) 117.5706 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,5) 178.8375 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,11) 50.0579 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,17) -61.8144 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) -179.3417 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) -0.0923 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,9) 0.4417 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,16) 179.6912 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -50.3659 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 179.9838 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,18) 65.3719 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,10) 129.8246 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,12) 0.1742 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,18) -114.4377 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -50.7449 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 128.8909 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -178.9924 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 0.6434 calculate D2E/DX2 analytically ! ! D29 D(17,7,11,10) 60.617 calculate D2E/DX2 analytically ! ! D30 D(17,7,11,14) -119.7472 calculate D2E/DX2 analytically ! ! D31 D(2,7,17,18) 61.928 calculate D2E/DX2 analytically ! ! D32 D(2,7,17,19) -52.8988 calculate D2E/DX2 analytically ! ! D33 D(5,7,17,18) -176.7262 calculate D2E/DX2 analytically ! ! D34 D(5,7,17,19) 68.447 calculate D2E/DX2 analytically ! ! D35 D(11,7,17,18) -53.7548 calculate D2E/DX2 analytically ! ! D36 D(11,7,17,19) -168.5816 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,11) 53.1673 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,13) -128.2978 calculate D2E/DX2 analytically ! ! D39 D(12,8,10,11) -177.3931 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,13) 1.1418 calculate D2E/DX2 analytically ! ! D41 D(18,8,10,11) -63.5744 calculate D2E/DX2 analytically ! ! D42 D(18,8,10,13) 114.9606 calculate D2E/DX2 analytically ! ! D43 D(3,8,18,17) -57.264 calculate D2E/DX2 analytically ! ! D44 D(10,8,18,17) 59.7469 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,17) -178.9077 calculate D2E/DX2 analytically ! ! D46 D(8,10,11,7) -2.0772 calculate D2E/DX2 analytically ! ! D47 D(8,10,11,14) 178.3139 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,7) 179.506 calculate D2E/DX2 analytically ! ! D49 D(13,10,11,14) -0.1029 calculate D2E/DX2 analytically ! ! D50 D(7,17,18,8) -3.5578 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,8) 107.8291 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395068 -0.977786 0.411054 2 6 0 -1.877704 0.189521 0.020145 3 6 0 -2.631652 1.463936 -0.083095 4 6 0 -3.922797 1.627283 0.206751 5 1 0 0.144900 -0.594318 -0.293463 6 1 0 -1.826423 -1.893980 0.469539 7 6 0 -0.431537 0.343321 -0.385682 8 6 0 -1.759857 2.616350 -0.575804 9 1 0 -4.442397 2.570305 0.109698 10 6 0 -0.496183 2.662095 0.257653 11 6 0 0.181110 1.504732 0.324537 12 1 0 -2.291182 3.584955 -0.665294 13 1 0 -0.204869 3.594812 0.716366 14 1 0 1.116113 1.357639 0.850943 15 1 0 -3.432207 -1.106934 0.685891 16 1 0 -4.561525 0.825282 0.552630 17 16 0 -0.517474 0.872266 -2.186865 18 8 0 -1.354830 2.332399 -1.932516 19 8 0 -1.350331 -0.101026 -2.878735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335320 0.000000 3 C 2.502432 1.484329 0.000000 4 C 3.026894 2.506869 1.333323 0.000000 5 H 2.663612 2.191730 3.462644 4.661747 0.000000 6 H 1.079902 2.132032 3.497056 4.106475 2.481413 7 C 2.497112 1.509884 2.487538 3.766754 1.104514 8 C 3.780898 2.501708 1.526711 2.503788 3.743822 9 H 4.107472 3.500544 2.130732 1.081061 5.587546 10 C 4.108288 2.842294 2.472230 3.579820 3.364363 11 C 3.578697 2.461940 2.842438 4.107426 2.188434 12 H 4.689128 3.488519 2.225667 2.693531 4.851708 13 H 5.079255 3.857344 3.327017 4.237200 4.323297 14 H 4.239823 3.319287 3.863867 5.087073 2.462327 15 H 1.080682 2.130843 2.800286 2.818900 3.744009 16 H 2.822169 2.809026 2.129891 1.082041 4.988143 17 S 3.700977 2.680907 3.040669 4.230328 2.484870 18 O 4.187092 2.945880 2.409328 3.415862 3.674419 19 O 3.561305 2.960751 3.450579 4.373198 3.026993 6 7 8 9 10 6 H 0.000000 7 C 2.771755 0.000000 8 C 4.630361 2.639553 0.000000 9 H 5.186777 4.614311 2.769125 0.000000 10 C 4.751026 2.407233 1.514469 3.950054 0.000000 11 C 3.949994 1.492857 2.411153 4.749570 1.342642 12 H 5.614497 3.747619 1.108382 2.501570 2.219352 13 H 5.728629 3.440651 2.246125 4.401625 1.079463 14 H 4.401933 2.225602 3.448357 5.737338 2.157104 15 H 1.801331 3.500790 4.272173 3.856756 4.796791 16 H 3.857729 4.262572 3.511500 1.804297 4.470783 17 S 4.052400 1.879209 2.679712 4.854128 3.029787 18 O 4.884112 2.683579 1.444071 3.709489 2.375461 19 O 3.827830 2.693870 3.585433 5.062373 4.266302 11 12 13 14 15 11 C 0.000000 12 H 3.379248 0.000000 13 H 2.161236 2.502354 0.000000 14 H 1.083038 4.343912 2.601547 0.000000 15 H 4.472967 5.014126 5.702898 5.175768 0.000000 16 H 4.796485 3.775393 5.165032 5.710339 2.242002 17 S 2.682382 3.580488 3.992333 3.483169 4.545946 18 O 2.852794 2.012835 3.151613 3.847514 4.795890 19 O 3.896758 4.401247 5.281671 4.703355 4.248837 16 17 18 19 16 H 0.000000 17 S 4.884812 0.000000 18 O 4.327846 1.702306 0.000000 19 O 4.789998 1.455896 2.610921 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 1.445234 -1.983912 -0.827730 2 6 0 0.853094 -0.821447 -0.542903 3 6 0 1.375618 0.190322 0.409211 4 6 0 2.508426 0.088787 1.105047 5 1 0 -0.846395 -1.138523 -1.890079 6 1 0 1.039566 -2.707825 -1.518796 7 6 0 -0.457753 -0.402432 -1.164078 8 6 0 0.458302 1.404978 0.527475 9 1 0 2.853273 0.842811 1.798748 10 6 0 0.137663 1.910571 -0.863633 11 6 0 -0.350313 0.984880 -1.704860 12 1 0 0.817920 2.181952 1.231390 13 1 0 0.289631 2.955227 -1.089113 14 1 0 -0.658361 1.169714 -2.726581 15 1 0 2.373205 -2.305410 -0.376752 16 1 0 3.171801 -0.763697 1.041675 17 16 0 -1.629612 -0.258994 0.297974 18 8 0 -0.789974 0.976813 1.113839 19 8 0 -1.558583 -1.516918 1.027504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570428 1.1199817 0.9693394 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.731096141098 -3.749050117478 -1.564183268752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.612113588142 -1.552310484055 -1.025938774541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.599541813523 0.359657086487 0.773296446263 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 4.740237518924 0.167783441961 2.088235785195 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 H5 Shell 5 S 6 bf 17 - 17 -1.599454358886 -2.151497382765 -3.571731404778 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 H6 Shell 6 S 6 bf 18 - 18 1.964495808524 -5.117047661226 -2.870108758592 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 C7 Shell 7 SP 6 bf 19 - 22 -0.865028033055 -0.760486123999 -2.199788356750 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 C8 Shell 8 SP 6 bf 23 - 26 0.866064858941 2.655024264723 0.996783267295 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 H9 Shell 9 S 6 bf 27 - 27 5.391904771917 1.592682830776 3.399141308714 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 0.260145492502 3.610456314996 -1.632030571012 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 -0.661996547452 1.861153356455 -3.221717723499 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.545645026537 4.123291911134 2.326990528020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.547323285767 5.584569721564 -2.058124577381 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 -1.244121995102 2.210439064691 -5.152491500708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.484707496949 -4.356594313327 -0.711958854000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.993835946810 -1.443177488374 1.968480230361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.079521276388 -0.489426831213 0.563089796199 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -1.492835271344 1.845909305018 2.104851595773 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.945295298160 -2.866559782219 1.941701587226 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8235824956 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da exo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588394327E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.03 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 -- -1.17308 -1.11267 -1.03891 -1.01205 -0.98345 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52784 -0.51912 -0.50481 -0.49429 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43334 -0.40920 Alpha occ. eigenvalues -- -0.39722 -0.38789 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00885 -0.00174 0.01788 0.03445 0.04161 Alpha virt. eigenvalues -- 0.06332 0.11375 0.11655 0.12696 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18880 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20427 0.20694 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22815 Alpha virt. eigenvalues -- 0.23222 0.23515 0.26763 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17308 -1.11267 -1.03891 -1.01205 -0.98345 1 1 C 1S 0.06485 -0.06312 -0.30871 -0.12954 0.35010 2 1PX -0.02938 0.01302 0.04969 -0.01605 -0.06929 3 1PY 0.04171 -0.04182 -0.11158 -0.04107 0.07950 4 1PZ 0.00970 -0.00962 -0.02889 -0.04087 0.00377 5 2 C 1S 0.20695 -0.17616 -0.39836 -0.10755 0.30624 6 1PX -0.06401 -0.00072 -0.04201 -0.13482 -0.01774 7 1PY 0.05377 -0.06568 0.04445 0.02508 -0.15538 8 1PZ 0.01202 -0.01198 0.01102 -0.10161 -0.08503 9 3 C 1S 0.17637 -0.24560 -0.24587 -0.37365 -0.20960 10 1PX -0.07430 0.05257 -0.06646 -0.10893 -0.06530 11 1PY 0.00746 -0.03889 0.10348 0.02027 -0.14311 12 1PZ -0.03174 0.02208 0.04879 -0.09216 -0.09314 13 4 C 1S 0.04776 -0.10519 -0.19737 -0.38452 -0.23523 14 1PX -0.03650 0.05629 0.05588 0.10649 0.06223 15 1PY 0.00323 -0.01247 0.02155 -0.00542 -0.05222 16 1PZ -0.01946 0.03237 0.05841 0.06069 0.01998 17 5 H 1S 0.08801 -0.03200 -0.09532 0.10507 0.10473 18 6 H 1S 0.02276 -0.01773 -0.11014 -0.03091 0.14826 19 7 C 1S 0.28083 -0.14231 -0.20782 0.26612 0.19880 20 1PX 0.00422 -0.07511 -0.09093 -0.02408 0.04859 21 1PY 0.04016 -0.08376 0.03682 0.11078 -0.09280 22 1PZ 0.09236 0.01364 0.00234 -0.05637 0.02591 23 8 C 1S 0.22339 -0.33407 0.13915 -0.14191 -0.26715 24 1PX -0.06387 0.04643 -0.18649 -0.03337 -0.13119 25 1PY -0.07652 0.04944 0.00376 0.08523 -0.04358 26 1PZ -0.03630 0.04556 0.08131 -0.13521 0.07866 27 9 H 1S 0.01493 -0.03801 -0.05848 -0.14602 -0.11137 28 10 C 1S 0.17480 -0.27805 0.00483 0.27671 -0.30051 29 1PX -0.01770 0.01202 -0.01512 -0.06685 -0.02349 30 1PY -0.08758 0.09798 0.02367 -0.08499 0.02181 31 1PZ 0.02628 -0.03717 0.06071 -0.12402 -0.02401 32 11 C 1S 0.19196 -0.24201 -0.09658 0.42524 -0.11830 33 1PX 0.01445 -0.03864 -0.01892 0.01312 -0.04356 34 1PY -0.03305 -0.01113 0.05248 0.00775 -0.12826 35 1PZ 0.08724 -0.08994 -0.00068 0.06073 -0.04408 36 12 H 1S 0.05775 -0.11221 0.05493 -0.08317 -0.13197 37 13 H 1S 0.04185 -0.08236 0.00583 0.09550 -0.12749 38 14 H 1S 0.04959 -0.06935 -0.03833 0.16650 -0.03885 39 15 H 1S 0.01768 -0.02297 -0.11710 -0.07411 0.11962 40 16 H 1S 0.01418 -0.03212 -0.08917 -0.14881 -0.06593 41 17 S 1S 0.52368 0.27516 0.06825 0.03646 0.07438 42 1PX 0.16428 -0.03662 0.04429 0.00565 0.08407 43 1PY -0.11617 -0.25313 0.13542 -0.00438 0.14252 44 1PZ 0.07561 0.14147 0.08497 -0.10355 -0.03358 45 1D 0 -0.00731 -0.00595 -0.00681 0.00882 0.00346 46 1D+1 -0.00531 0.00460 0.01419 -0.01369 0.00085 47 1D-1 -0.03234 -0.04496 0.01442 -0.00069 0.03589 48 1D+2 -0.03509 -0.04617 -0.00455 0.00587 0.01427 49 1D-2 0.01158 -0.00749 0.01860 -0.00312 0.01024 50 18 O 1S 0.30067 -0.21560 0.60745 -0.25973 0.34561 51 1PX 0.03890 -0.12734 0.06902 -0.07624 -0.07497 52 1PY -0.09014 -0.06129 -0.01320 0.00354 -0.07364 53 1PZ -0.11810 0.08207 -0.09938 0.00176 -0.02978 54 19 O 1S 0.39644 0.50349 -0.05998 -0.05329 -0.24194 55 1PX 0.01736 -0.01580 0.00394 0.00011 0.02212 56 1PY 0.20282 0.19105 0.00583 -0.01457 -0.03553 57 1PZ -0.11920 -0.11192 0.02587 -0.01015 0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.35756 0.25566 -0.04408 0.23135 -0.22784 2 1PX -0.01893 0.05856 0.02285 0.01684 -0.15233 3 1PY 0.02911 -0.02640 0.05062 -0.15028 0.18534 4 1PZ 0.00138 0.01492 0.05669 -0.06249 0.01149 5 2 C 1S 0.13915 -0.08716 0.10105 -0.23434 0.21434 6 1PX 0.10277 0.17604 0.08183 -0.05777 -0.15825 7 1PY -0.16696 -0.16033 0.08155 -0.21385 0.01224 8 1PZ -0.03953 -0.00589 0.14282 -0.11808 -0.08635 9 3 C 1S -0.13210 -0.09591 0.13891 -0.23072 -0.18989 10 1PX -0.15582 0.21689 -0.08130 0.10642 0.08217 11 1PY 0.04143 -0.10663 -0.07002 0.15824 -0.15111 12 1PZ -0.09484 0.06633 -0.12688 0.15697 -0.06375 13 4 C 1S -0.34268 0.26866 -0.15556 0.18057 0.19703 14 1PX 0.02574 0.05549 -0.06120 0.11000 0.19196 15 1PY -0.00342 -0.04794 -0.02977 0.05138 -0.06710 16 1PZ 0.01156 0.00385 -0.06928 0.10099 0.07678 17 5 H 1S -0.10490 -0.11192 -0.21341 0.12155 0.08076 18 6 H 1S 0.15743 0.11012 -0.06691 0.18571 -0.15580 19 7 C 1S -0.25439 -0.25335 -0.25989 0.11391 0.14318 20 1PX 0.09742 -0.02562 0.00987 -0.20734 0.15391 21 1PY -0.07337 0.09293 0.00748 -0.09522 -0.20608 22 1PZ 0.00908 -0.07616 0.23580 0.02920 0.08239 23 8 C 1S 0.29069 -0.27973 -0.07813 0.18771 -0.12150 24 1PX -0.05514 -0.08626 0.09382 0.02376 -0.15184 25 1PY 0.10888 0.05103 -0.04015 0.19321 0.17685 26 1PZ -0.03293 -0.04357 -0.22745 -0.01305 -0.11059 27 9 H 1S -0.14964 0.11617 -0.12187 0.16324 0.13556 28 10 C 1S 0.24507 0.25716 0.20441 0.09803 0.25374 29 1PX 0.04526 -0.09332 0.03750 0.03828 0.04287 30 1PY 0.05213 0.00859 0.04219 0.10106 0.18158 31 1PZ 0.10929 -0.22490 0.01637 0.16439 0.06084 32 11 C 1S -0.12152 0.29846 -0.19095 -0.15814 -0.23643 33 1PX 0.06763 0.02299 0.07371 -0.05038 0.09726 34 1PY 0.14760 0.21893 0.18221 -0.02658 0.05538 35 1PZ 0.03699 -0.03181 0.12957 0.05560 0.15012 36 12 H 1S 0.14410 -0.12941 -0.11495 0.16646 -0.05005 37 13 H 1S 0.13060 0.14158 0.11741 0.08662 0.22416 38 14 H 1S -0.06995 0.17007 -0.15516 -0.09674 -0.21097 39 15 H 1S 0.14682 0.15808 -0.00967 0.13275 -0.20943 40 16 H 1S -0.14245 0.16720 -0.07952 0.10321 0.18460 41 17 S 1S -0.21769 -0.00711 0.33603 0.32365 -0.13902 42 1PX -0.08104 -0.04401 0.06012 0.02781 0.02145 43 1PY -0.12332 0.07302 0.15277 0.02176 -0.03153 44 1PZ 0.08722 0.13906 0.05450 -0.14794 -0.01492 45 1D 0 -0.01269 -0.00576 -0.00593 0.00956 -0.00411 46 1D+1 0.00629 0.02018 0.01359 -0.01446 -0.00826 47 1D-1 -0.03085 0.00423 0.03084 0.01177 0.00712 48 1D+2 -0.01377 -0.01991 0.00459 0.00800 -0.00042 49 1D-2 -0.01010 0.01285 0.01619 -0.00280 -0.00903 50 18 O 1S -0.03118 0.24667 -0.15872 -0.17756 0.10964 51 1PX 0.16304 -0.16526 -0.24914 -0.00999 -0.05335 52 1PY 0.14724 -0.05529 -0.23785 0.00798 0.10397 53 1PZ 0.00908 0.02205 -0.10380 -0.08504 0.01871 54 19 O 1S 0.26608 0.06957 -0.32416 -0.28610 0.10069 55 1PX -0.01782 -0.01650 0.01948 0.00491 0.01573 56 1PY -0.00708 0.02070 0.10729 0.07448 -0.07158 57 1PZ 0.00613 0.03372 -0.01868 -0.08745 0.01646 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63743 -0.61304 -0.59769 -0.55691 1 1 C 1S -0.06508 -0.07236 -0.03320 -0.03993 -0.00624 2 1PX -0.13432 0.04695 -0.22212 0.09480 -0.20753 3 1PY 0.11244 0.17233 0.18263 0.22688 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0.83581 38 14 H 1S 0.00000 0.00000 0.85032 39 15 H 1S 0.00000 0.00000 0.00000 0.83723 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83930 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85373 42 1PX 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0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.42564 52 1PY 0.00000 1.61705 53 1PZ 0.00000 0.00000 1.64926 54 19 O 1S 0.00000 0.00000 0.00000 1.88301 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73947 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41164 57 1PZ 0.00000 1.61857 Gross orbital populations: 1 1 1 C 1S 1.12039 2 1PX 1.10696 3 1PY 1.04200 4 1PZ 1.09084 5 2 C 1S 1.08586 6 1PX 0.92587 7 1PY 0.95254 8 1PZ 0.94793 9 3 C 1S 1.10901 10 1PX 0.97876 11 1PY 0.97781 12 1PZ 0.98163 13 4 C 1S 1.12114 14 1PX 1.03338 15 1PY 1.12300 16 1PZ 1.03416 17 5 H 1S 0.82108 18 6 H 1S 0.83919 19 7 C 1S 1.13438 20 1PX 1.08966 21 1PY 1.06057 22 1PZ 1.13002 23 8 C 1S 1.10020 24 1PX 0.81683 25 1PY 0.97648 26 1PZ 0.94995 27 9 H 1S 0.84308 28 10 C 1S 1.12912 29 1PX 1.03393 30 1PY 1.07395 31 1PZ 1.01317 32 11 C 1S 1.10956 33 1PX 0.99174 34 1PY 0.94888 35 1PZ 1.04550 36 12 H 1S 0.85109 37 13 H 1S 0.83581 38 14 H 1S 0.85032 39 15 H 1S 0.83723 40 16 H 1S 0.83930 41 17 S 1S 1.85373 42 1PX 1.03400 43 1PY 0.76788 44 1PZ 0.80304 45 1D 0 0.06491 46 1D+1 0.05175 47 1D-1 0.06996 48 1D+2 0.08317 49 1D-2 0.09418 50 18 O 1S 1.88044 51 1PX 1.42564 52 1PY 1.61705 53 1PZ 1.64926 54 19 O 1S 1.88301 55 1PX 1.73947 56 1PY 1.41164 57 1PZ 1.61857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.360181 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047214 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.311684 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.821083 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.843451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.250172 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.095680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851088 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.835807 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850323 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839302 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822613 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572381 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652697 Mulliken charges: 1 1 C -0.360181 2 C 0.087798 3 C -0.047214 4 C -0.311684 5 H 0.178917 6 H 0.160814 7 C -0.414627 8 C 0.156549 9 H 0.156917 10 C -0.250172 11 C -0.095680 12 H 0.148912 13 H 0.164193 14 H 0.149677 15 H 0.162771 16 H 0.160698 17 S 1.177387 18 O -0.572381 19 O -0.652697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036596 2 C 0.087798 3 C -0.047214 4 C 0.005932 7 C -0.235709 8 C 0.305461 10 C -0.085978 11 C 0.053997 17 S 1.177387 18 O -0.572381 19 O -0.652697 APT charges: 1 1 C -0.468917 2 C 0.177926 3 C -0.047026 4 C -0.393184 5 H 0.170781 6 H 0.205955 7 C -0.547032 8 C 0.368596 9 H 0.202092 10 C -0.365434 11 C -0.051693 12 H 0.104664 13 H 0.202664 14 H 0.173212 15 H 0.175481 16 H 0.170086 17 S 1.409540 18 O -0.773023 19 O -0.714680 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087482 2 C 0.177926 3 C -0.047026 4 C -0.021007 7 C -0.376251 8 C 0.473260 10 C -0.162770 11 C 0.121520 17 S 1.409540 18 O -0.773023 19 O -0.714680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7546 Y= 1.5140 Z= -3.5036 Tot= 3.8906 N-N= 3.528235824956D+02 E-N=-6.337193587933D+02 KE=-3.453652341048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173082 -0.998784 2 O -1.112672 -0.981521 3 O -1.038911 -0.956323 4 O -1.012049 -1.001027 5 O -0.983454 -0.946000 6 O -0.903092 -0.878572 7 O -0.865721 -0.847360 8 O -0.798876 -0.728250 9 O -0.781785 -0.749493 10 O -0.711301 -0.715797 11 O -0.645858 -0.621784 12 O -0.637428 -0.550936 13 O -0.613037 -0.595434 14 O -0.597689 -0.544803 15 O -0.556908 -0.514829 16 O -0.547788 -0.455896 17 O -0.527842 -0.491457 18 O -0.519117 -0.510206 19 O -0.504805 -0.471588 20 O -0.494288 -0.421115 21 O -0.472671 -0.400598 22 O -0.467104 -0.398297 23 O -0.452906 -0.421648 24 O -0.433338 -0.421709 25 O -0.409203 -0.345646 26 O -0.397219 -0.289690 27 O -0.387888 -0.366401 28 O -0.360101 -0.364159 29 O -0.321865 -0.278940 30 V -0.008853 -0.212742 31 V -0.001738 -0.250481 32 V 0.017882 -0.189998 33 V 0.034446 -0.194872 34 V 0.041608 -0.142601 35 V 0.063323 -0.236831 36 V 0.113752 -0.216515 37 V 0.116552 -0.147290 38 V 0.126962 -0.230012 39 V 0.135469 -0.201803 40 V 0.136042 -0.215780 41 V 0.148339 -0.241106 42 V 0.183330 -0.237971 43 V 0.188804 -0.256923 44 V 0.201555 -0.212804 45 V 0.202656 -0.185714 46 V 0.203830 -0.172319 47 V 0.204265 -0.195627 48 V 0.206937 -0.169427 49 V 0.209787 -0.163827 50 V 0.211831 -0.215502 51 V 0.213483 -0.224049 52 V 0.221158 -0.246259 53 V 0.223838 -0.241918 54 V 0.228146 -0.129190 55 V 0.232223 -0.122667 56 V 0.235150 -0.246520 57 V 0.267633 -0.036071 Total kinetic energy from orbitals=-3.453652341048D+01 Exact polarizability: 89.141 7.444 110.088 9.803 12.808 79.857 Approx polarizability: 63.233 7.782 92.961 9.980 9.855 63.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2615 -0.1094 -0.0247 0.9765 2.0464 2.1861 Low frequencies --- 55.6943 111.1103 177.5637 Diagonal vibrational polarizability: 31.2453922 11.5875114 24.3921703 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6943 111.1103 177.5637 Red. masses -- 4.0853 6.3261 5.3461 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3190 4.3177 4.9761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 -0.05 -0.03 0.13 2 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 0.03 0.05 -0.03 3 6 0.06 0.04 -0.03 0.07 0.00 0.00 0.06 0.07 -0.08 4 6 0.19 0.16 -0.23 0.09 0.06 -0.02 -0.11 -0.06 0.18 5 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 -0.04 0.04 6 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 -0.11 -0.10 0.24 7 6 0.04 0.02 0.00 0.02 -0.11 0.09 0.01 0.01 -0.02 8 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 0.08 0.08 -0.13 9 1 0.24 0.21 -0.30 0.07 0.08 -0.04 -0.16 -0.08 0.23 10 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 -0.16 0.04 -0.08 11 6 0.03 0.04 0.04 -0.02 -0.13 0.02 -0.16 0.00 -0.04 12 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 0.11 0.14 -0.21 13 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 -0.31 0.06 -0.10 14 1 0.06 0.06 0.03 -0.04 -0.17 0.02 -0.30 -0.02 0.00 15 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 -0.07 -0.03 0.17 16 1 0.26 0.23 -0.33 0.12 0.09 -0.02 -0.21 -0.15 0.36 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 0.09 0.04 0.06 18 8 0.02 -0.09 0.05 0.08 -0.07 0.09 0.22 -0.07 0.09 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 -0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.4188 293.3135 302.7705 Red. masses -- 7.0774 6.4169 3.2795 Frc consts -- 0.2138 0.3253 0.1771 IR Inten -- 14.5550 5.2993 5.5074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 2 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 4 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 5 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 6 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 7 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 8 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 9 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 10 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 11 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 12 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 13 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 14 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 16 1 0.05 0.10 -0.03 0.04 0.15 0.26 0.10 0.35 0.25 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4373 363.7163 392.4538 Red. masses -- 3.5132 6.8705 2.6571 Frc consts -- 0.2470 0.5355 0.2411 IR Inten -- 0.8929 35.0619 2.5019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.09 0.03 -0.19 -0.07 0.14 -0.04 0.08 2 6 0.07 -0.05 0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 3 6 0.09 -0.08 0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 4 6 0.09 0.10 0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 5 1 0.11 -0.06 0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 6 1 -0.19 0.03 -0.14 0.01 -0.11 -0.15 0.38 -0.22 0.13 7 6 0.04 -0.04 0.06 0.17 -0.01 -0.05 -0.06 0.02 -0.06 8 6 0.09 -0.06 0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 9 1 -0.02 0.21 0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 10 6 -0.02 -0.03 0.05 -0.16 0.11 0.10 0.13 0.00 0.02 11 6 -0.23 0.00 0.13 0.13 0.02 0.02 -0.06 0.08 0.05 12 1 0.09 -0.07 0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 13 1 -0.13 -0.01 0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 14 1 -0.60 0.06 0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 15 1 -0.06 -0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 16 1 0.20 0.18 0.20 0.00 0.10 -0.14 0.10 0.27 0.14 17 16 -0.01 0.03 -0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 18 8 -0.04 0.10 -0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 19 8 0.04 0.02 -0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4231 470.6684 512.1772 Red. masses -- 3.3287 2.9827 3.6201 Frc consts -- 0.3891 0.3893 0.5595 IR Inten -- 12.2358 7.9451 10.0239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 2 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 5 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 6 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 7 6 -0.02 0.00 -0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 8 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 9 1 0.23 0.23 -0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 10 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 11 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.22 12 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 13 1 0.10 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 14 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 0.14 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0200 614.6114 618.3023 Red. masses -- 2.7363 1.8406 1.2959 Frc consts -- 0.5092 0.4097 0.2919 IR Inten -- 9.0198 6.3072 5.1497 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 2 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 4 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 5 1 0.14 0.04 0.08 0.05 0.10 0.00 -0.01 0.02 0.02 6 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 7 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 8 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 9 1 0.12 -0.07 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 10 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 11 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 12 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 13 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 14 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 15 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.03 -0.02 0.04 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 19 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.3588 697.9811 751.3092 Red. masses -- 6.4528 3.5314 4.8000 Frc consts -- 1.5107 1.0137 1.5963 IR Inten -- 59.7866 47.3353 3.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 2 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 4 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 5 1 0.04 -0.06 0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 6 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 7 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 8 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 9 1 0.05 -0.10 0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 10 6 0.04 0.00 0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 11 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 12 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 13 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 14 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 16 1 -0.11 -0.03 -0.23 0.07 -0.02 0.18 0.02 -0.01 0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 0.01 0.01 0.02 18 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 -0.10 0.03 0.07 19 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.3043 837.6117 864.4729 Red. masses -- 2.3192 3.9165 1.8659 Frc consts -- 0.9217 1.6189 0.8216 IR Inten -- 14.0374 3.1218 15.0980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.04 0.08 -0.10 0.00 0.00 0.09 0.05 2 6 0.02 0.06 0.05 0.06 -0.08 0.05 0.02 0.07 0.07 3 6 -0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 -0.05 4 6 -0.12 0.00 -0.08 -0.07 0.05 -0.02 -0.05 -0.03 -0.06 5 1 0.06 -0.03 0.23 -0.04 0.08 0.12 0.33 -0.07 -0.11 6 1 -0.13 0.20 -0.02 -0.02 -0.01 -0.05 -0.27 0.27 0.00 7 6 0.07 0.08 0.14 -0.03 0.14 0.06 0.09 -0.04 -0.03 8 6 0.05 -0.10 0.00 0.08 0.07 0.16 -0.01 -0.11 -0.05 9 1 -0.20 0.07 -0.10 0.09 -0.09 0.03 -0.24 0.10 -0.09 10 6 0.09 -0.10 0.00 -0.09 -0.20 0.12 -0.07 0.03 0.03 11 6 0.07 -0.01 -0.07 -0.13 0.09 -0.18 -0.05 0.00 0.06 12 1 0.12 -0.14 0.01 0.05 0.12 0.12 0.19 -0.18 -0.05 13 1 -0.51 0.06 0.33 0.35 -0.25 0.12 0.51 -0.08 -0.08 14 1 -0.52 0.03 0.12 0.42 0.13 -0.32 0.41 -0.12 -0.10 15 1 -0.04 -0.03 -0.01 0.08 -0.24 -0.14 -0.02 -0.13 -0.12 16 1 -0.12 0.00 -0.01 -0.22 -0.07 -0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.11 0.02 -0.12 0.03 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0602 948.8561 966.8672 Red. masses -- 1.7882 1.5848 1.5877 Frc consts -- 0.9153 0.8407 0.8745 IR Inten -- 7.2856 9.8227 3.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 2 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 3 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 5 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 6 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 7 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 8 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 9 1 0.47 -0.26 0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 10 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 11 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 12 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 13 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 14 1 0.18 0.05 -0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.22 15 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 -0.41 -0.20 -0.38 -0.20 -0.09 -0.19 0.02 0.01 0.03 17 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6262 1035.8913 1042.0211 Red. masses -- 1.3841 3.1493 1.4145 Frc consts -- 0.8645 1.9911 0.9049 IR Inten -- 15.0648 67.1439 132.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 2 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 4 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 5 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 6 1 0.34 0.28 -0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 7 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 8 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 9 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 10 6 0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 12 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 13 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 14 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 16 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8746 1073.9862 1091.9257 Red. masses -- 2.0668 2.3458 1.9650 Frc consts -- 1.3705 1.5942 1.3804 IR Inten -- 9.5267 139.0101 118.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 2 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 5 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -0.64 6 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 7 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 8 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 9 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 10 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 11 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 12 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 13 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 14 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.5317 1145.9392 1195.4578 Red. masses -- 1.7393 1.1681 1.4546 Frc consts -- 1.2821 0.9038 1.2248 IR Inten -- 52.3355 3.5702 5.8907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 2 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 5 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 6 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 7 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 8 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 9 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.14 0.08 -0.05 10 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 11 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 12 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 13 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.08 14 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 1198.5880 1225.3533 1258.0351 Red. masses -- 1.5064 2.2694 1.8267 Frc consts -- 1.2750 2.0076 1.7034 IR Inten -- 20.6701 13.9271 41.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 2 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 3 6 0.03 -0.07 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 5 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 6 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 7 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.18 -0.13 8 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 9 1 0.15 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 10 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 11 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 12 1 0.60 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 13 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 14 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.03 -0.02 -0.02 0.10 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3598 1312.7231 1330.4794 Red. masses -- 2.2580 2.4234 1.1567 Frc consts -- 2.2878 2.4605 1.2063 IR Inten -- 16.4677 0.2222 18.1665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 -0.01 2 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 5 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 6 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 7 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 8 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 9 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 10 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 11 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 12 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 13 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.19 0.01 0.00 0.00 14 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 16 1 -0.01 -0.01 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8498 1736.9864 1790.8409 Red. masses -- 1.4499 8.5750 9.7422 Frc consts -- 1.5589 15.2432 18.4086 IR Inten -- 40.2112 6.4258 6.4945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 2 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 3 6 -0.01 -0.10 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 5 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 6 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 7 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 8 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 9 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 10 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 11 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 12 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 14 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 15 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4630 2705.5742 2720.1672 Red. masses -- 9.9222 1.0676 1.0705 Frc consts -- 19.0140 4.6044 4.6667 IR Inten -- 0.5056 55.5413 40.1082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 2 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 6 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 8 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 9 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 10 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 13 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7016 2729.3677 2757.8950 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7990 4.8051 IR Inten -- 78.8484 75.8057 100.3626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 6 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 12 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 14 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0014 2781.0152 2789.6999 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8094 4.8369 IR Inten -- 157.5536 169.4349 124.2270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 5 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 6 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 10 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 13 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 14 1 -0.13 0.07 -0.43 -0.01 0.00 -0.03 -0.02 0.01 -0.05 15 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.907371611.402471861.82598 X 0.99513 -0.07514 0.06383 Y 0.07181 0.99601 0.05307 Z -0.06756 -0.04823 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05375 0.04652 Rotational constants (GHZ): 1.35704 1.11998 0.96934 Zero-point vibrational energy 353112.8 (Joules/Mol) 84.39599 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.13 159.86 255.47 325.77 422.01 (Kelvin) 435.62 497.01 523.31 564.65 640.86 677.19 736.91 808.62 884.29 889.60 906.94 1004.24 1080.96 1181.67 1205.13 1243.78 1341.03 1365.19 1391.10 1481.40 1490.41 1499.23 1526.36 1545.22 1571.04 1609.32 1648.75 1720.00 1724.50 1763.01 1810.03 1886.75 1888.71 1914.26 1943.57 2499.13 2576.62 2594.78 3892.71 3913.71 3918.79 3926.95 3967.99 3989.73 4001.26 4013.75 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.769 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143815D-45 -45.842195 -105.555555 Total V=0 0.104815D+17 16.020425 36.888391 Vib (Bot) 0.234943D-59 -59.629038 -137.300933 Vib (Bot) 1 0.370958D+01 0.569325 1.310919 Vib (Bot) 2 0.184288D+01 0.265498 0.611331 Vib (Bot) 3 0.113209D+01 0.053882 0.124068 Vib (Bot) 4 0.871239D+00 -0.059863 -0.137839 Vib (Bot) 5 0.650793D+00 -0.186557 -0.429564 Vib (Bot) 6 0.627139D+00 -0.202636 -0.466587 Vib (Bot) 7 0.535679D+00 -0.271096 -0.624221 Vib (Bot) 8 0.502687D+00 -0.298702 -0.687787 Vib (Bot) 9 0.456653D+00 -0.340413 -0.783831 Vib (Bot) 10 0.386425D+00 -0.412935 -0.950817 Vib (Bot) 11 0.358170D+00 -0.445911 -1.026748 Vib (Bot) 12 0.317407D+00 -0.498384 -1.147571 Vib (Bot) 13 0.275998D+00 -0.559094 -1.287361 Vib (Bot) 14 0.239292D+00 -0.621072 -1.430070 Vib (Bot) 15 0.236943D+00 -0.625355 -1.439934 Vib (V=0) 0.171231D+03 2.233582 5.143012 Vib (V=0) 1 0.424313D+01 0.627686 1.445301 Vib (V=0) 2 0.240951D+01 0.381928 0.879422 Vib (V=0) 3 0.173759D+01 0.239948 0.552500 Vib (V=0) 4 0.150452D+01 0.177398 0.408473 Vib (V=0) 5 0.132069D+01 0.120801 0.278154 Vib (V=0) 6 0.130206D+01 0.114632 0.263949 Vib (V=0) 7 0.123277D+01 0.090882 0.209264 Vib (V=0) 8 0.120901D+01 0.082430 0.189801 Vib (V=0) 9 0.117715D+01 0.070832 0.163096 Vib (V=0) 10 0.113192D+01 0.053816 0.123916 Vib (V=0) 11 0.111505D+01 0.047294 0.108899 Vib (V=0) 12 0.109224D+01 0.038318 0.088230 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105431D+01 0.022969 0.052888 Vib (V=0) 15 0.105330D+01 0.022553 0.051929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715037D+06 5.854329 13.480090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008898 0.000018402 -0.000014636 2 6 -0.000006273 -0.000022799 -0.000000090 3 6 -0.000002221 0.000017653 -0.000001109 4 6 -0.000002170 0.000001249 0.000023234 5 1 -0.000002142 0.000009175 0.000012124 6 1 -0.000005798 0.000005130 0.000000686 7 6 0.000018080 -0.000015290 -0.000020421 8 6 0.000014140 -0.000007060 -0.000005233 9 1 -0.000001714 -0.000006846 -0.000004515 10 6 -0.000010729 0.000012571 -0.000005061 11 6 -0.000004161 -0.000005749 -0.000006659 12 1 -0.000010099 0.000011682 0.000001230 13 1 -0.000003373 -0.000001153 0.000005353 14 1 0.000003701 -0.000000187 -0.000000604 15 1 0.000003253 -0.000001330 -0.000000447 16 1 -0.000002544 0.000001295 -0.000006030 17 16 -0.000031205 0.000036530 0.000014124 18 8 0.000035686 -0.000053054 0.000005954 19 8 -0.000001328 -0.000000219 0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053054 RMS 0.000013930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043990 RMS 0.000006980 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05622 0.05752 0.08012 0.08482 0.08547 Eigenvalues --- 0.08718 0.09493 0.09669 0.09931 0.10449 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16560 0.20014 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27924 Eigenvalues --- 0.28085 0.28590 0.30253 0.32568 0.34548 Eigenvalues --- 0.36377 0.43388 0.48695 0.64549 0.77293 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 72.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086264 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00003 0.00000 -0.00003 -0.00003 2.52336 R2 2.04072 -0.00001 0.00000 -0.00002 -0.00002 2.04070 R3 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R4 2.80497 0.00001 0.00000 0.00004 0.00004 2.80502 R5 2.85327 0.00000 0.00000 0.00003 0.00003 2.85330 R6 2.51961 0.00001 0.00000 0.00000 0.00000 2.51962 R7 2.88506 0.00000 0.00000 -0.00002 -0.00002 2.88504 R8 2.04291 0.00000 0.00000 -0.00002 -0.00002 2.04289 R9 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R10 2.08723 -0.00001 0.00000 -0.00004 -0.00004 2.08719 R11 2.82109 0.00000 0.00000 0.00000 0.00000 2.82109 R12 3.55119 -0.00001 0.00000 -0.00003 -0.00003 3.55116 R13 2.86193 -0.00001 0.00000 -0.00004 -0.00004 2.86189 R14 2.09454 0.00001 0.00000 0.00005 0.00005 2.09459 R15 2.72890 0.00000 0.00000 0.00002 0.00002 2.72892 R16 2.53723 0.00001 0.00000 0.00002 0.00002 2.53725 R17 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R18 2.04665 0.00000 0.00000 0.00002 0.00002 2.04666 R19 3.21689 -0.00004 0.00000 -0.00033 -0.00033 3.21656 R20 2.75124 0.00000 0.00000 0.00001 0.00001 2.75125 A1 2.15735 0.00000 0.00000 0.00003 0.00003 2.15738 A2 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A3 1.97164 0.00000 0.00000 -0.00005 -0.00005 1.97159 A4 2.18232 -0.00001 0.00000 -0.00006 -0.00006 2.18226 A5 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13983 A6 1.96097 0.00000 0.00000 0.00007 0.00006 1.96104 A7 2.19190 -0.00001 0.00000 -0.00004 -0.00004 2.19187 A8 1.96112 -0.00001 0.00000 -0.00006 -0.00006 1.96106 A9 2.13016 0.00001 0.00000 0.00010 0.00010 2.13025 A10 2.15650 0.00000 0.00000 0.00003 0.00003 2.15653 A11 2.15353 0.00000 0.00000 0.00001 0.00001 2.15355 A12 1.97309 0.00000 0.00000 -0.00004 -0.00004 1.97305 A13 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A14 1.92244 0.00000 0.00000 0.00014 0.00014 1.92258 A15 1.81573 -0.00001 0.00000 -0.00033 -0.00033 1.81540 A16 1.98946 0.00000 0.00000 -0.00011 -0.00011 1.98935 A17 1.92073 0.00001 0.00000 0.00024 0.00024 1.92098 A18 1.82945 0.00000 0.00000 0.00006 0.00006 1.82951 A19 1.89828 0.00001 0.00000 -0.00019 -0.00019 1.89809 A20 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A21 1.89119 -0.00001 0.00000 0.00014 0.00014 1.89132 A22 2.00206 0.00000 0.00000 0.00010 0.00010 2.00216 A23 1.86392 0.00000 0.00000 -0.00003 -0.00003 1.86389 A24 1.80332 0.00001 0.00000 0.00000 0.00000 1.80332 A25 2.00677 0.00000 0.00000 -0.00007 -0.00007 2.00670 A26 2.07732 0.00000 0.00000 0.00005 0.00005 2.07737 A27 2.19878 0.00000 0.00000 0.00002 0.00002 2.19880 A28 2.02629 0.00000 0.00000 0.00009 0.00009 2.02638 A29 2.07130 0.00000 0.00000 -0.00005 -0.00005 2.07125 A30 2.18558 0.00000 0.00000 -0.00005 -0.00005 2.18553 A31 1.69181 0.00000 0.00000 -0.00009 -0.00009 1.69172 A32 1.86866 0.00000 0.00000 -0.00005 -0.00005 1.86861 A33 1.94231 0.00000 0.00000 0.00012 0.00012 1.94242 A34 2.03420 0.00001 0.00000 0.00025 0.00025 2.03446 D1 3.13188 0.00000 0.00000 -0.00011 -0.00011 3.13177 D2 0.00242 0.00000 0.00000 0.00023 0.00023 0.00265 D3 0.00927 0.00000 0.00000 -0.00010 -0.00010 0.00917 D4 -3.12020 0.00000 0.00000 0.00024 0.00024 -3.11996 D5 0.00877 0.00000 0.00000 0.00168 0.00168 0.01046 D6 -3.12935 0.00000 0.00000 0.00138 0.00138 -3.12797 D7 3.13932 0.00000 0.00000 0.00138 0.00138 3.14070 D8 0.00119 0.00000 0.00000 0.00107 0.00107 0.00227 D9 -0.03102 -0.00001 0.00000 -0.00120 -0.00120 -0.03223 D10 -2.27865 0.00000 0.00000 -0.00116 -0.00116 -2.27981 D11 2.05199 0.00000 0.00000 -0.00112 -0.00112 2.05088 D12 3.12130 -0.00001 0.00000 -0.00090 -0.00090 3.12040 D13 0.87368 0.00000 0.00000 -0.00086 -0.00086 0.87282 D14 -1.07886 0.00000 0.00000 -0.00082 -0.00082 -1.07968 D15 -3.13010 0.00001 0.00000 0.00004 0.00004 -3.13007 D16 -0.00161 0.00000 0.00000 -0.00019 -0.00019 -0.00180 D17 0.00771 0.00000 0.00000 0.00037 0.00037 0.00808 D18 3.13620 -0.00001 0.00000 0.00015 0.00015 3.13635 D19 -0.87905 0.00000 0.00000 -0.00085 -0.00085 -0.87990 D20 3.14131 0.00000 0.00000 -0.00082 -0.00082 3.14049 D21 1.14095 -0.00001 0.00000 -0.00092 -0.00092 1.14004 D22 2.26587 0.00000 0.00000 -0.00114 -0.00114 2.26472 D23 0.00304 0.00000 0.00000 -0.00111 -0.00111 0.00193 D24 -1.99731 -0.00001 0.00000 -0.00121 -0.00121 -1.99852 D25 -0.88567 0.00000 0.00000 0.00027 0.00027 -0.88539 D26 2.24957 0.00000 0.00000 0.00030 0.00030 2.24987 D27 -3.12401 0.00000 0.00000 0.00026 0.00026 -3.12375 D28 0.01123 0.00000 0.00000 0.00029 0.00029 0.01152 D29 1.05797 -0.00001 0.00000 -0.00002 -0.00002 1.05795 D30 -2.08998 0.00000 0.00000 0.00001 0.00001 -2.08997 D31 1.08085 0.00000 0.00000 0.00017 0.00017 1.08102 D32 -0.92326 0.00000 0.00000 0.00010 0.00010 -0.92316 D33 -3.08445 0.00000 0.00000 0.00010 0.00010 -3.08435 D34 1.19463 0.00000 0.00000 0.00002 0.00002 1.19465 D35 -0.93820 0.00000 0.00000 0.00013 0.00013 -0.93807 D36 -2.94230 0.00000 0.00000 0.00005 0.00005 -2.94225 D37 0.92794 0.00000 0.00000 0.00028 0.00028 0.92822 D38 -2.23922 0.00000 0.00000 0.00040 0.00040 -2.23882 D39 -3.09609 0.00000 0.00000 0.00020 0.00020 -3.09590 D40 0.01993 0.00000 0.00000 0.00033 0.00033 0.02025 D41 -1.10958 0.00001 0.00000 0.00023 0.00023 -1.10935 D42 2.00644 0.00001 0.00000 0.00036 0.00036 2.00680 D43 -0.99944 0.00000 0.00000 0.00019 0.00019 -0.99926 D44 1.04278 0.00000 0.00000 0.00002 0.00002 1.04280 D45 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D46 -0.03625 0.00000 0.00000 -0.00005 -0.00005 -0.03630 D47 3.11217 0.00000 0.00000 -0.00008 -0.00008 3.11209 D48 3.13297 0.00000 0.00000 -0.00019 -0.00019 3.13278 D49 -0.00180 0.00000 0.00000 -0.00022 -0.00022 -0.00201 D50 -0.06210 0.00000 0.00000 -0.00008 -0.00008 -0.06218 D51 1.88197 0.00000 0.00000 -0.00014 -0.00014 1.88183 Item Value Threshold Converged? 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 18:00:00 2018.