Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10812. 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 endo product min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------- alt-DA endo 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 -1.45782 2.32908 -1.59483 O 0.8642 1.24401 -1.146 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) 1.6842 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) 1.6218 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) 84.1134 estimate D2E/DX2 ! ! A22 A(10,8,12) 120.8596 estimate D2E/DX2 ! ! A23 A(10,8,18) 77.9163 estimate D2E/DX2 ! ! A24 A(12,8,18) 108.3985 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) 114.0122 estimate D2E/DX2 ! ! A32 A(7,17,19) 72.7829 estimate D2E/DX2 ! ! A33 A(18,17,19) 104.4498 estimate D2E/DX2 ! ! A34 A(8,18,17) 105.8825 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) 72.23 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) -107.7657 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) 64.2451 estimate D2E/DX2 ! ! D32 D(2,7,17,19) 162.7528 estimate D2E/DX2 ! ! D33 D(5,7,17,18) -178.4568 estimate D2E/DX2 ! ! D34 D(5,7,17,19) -79.9491 estimate D2E/DX2 ! ! D35 D(11,7,17,18) -59.7618 estimate D2E/DX2 ! ! D36 D(11,7,17,19) 38.7459 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) -75.6297 estimate D2E/DX2 ! ! D42 D(18,8,10,13) 104.3514 estimate D2E/DX2 ! ! D43 D(3,8,18,17) -59.3447 estimate D2E/DX2 ! ! D44 D(10,8,18,17) 63.6541 estimate D2E/DX2 ! ! D45 D(12,8,18,17) -177.5555 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) -3.3941 estimate D2E/DX2 ! ! D51 D(19,17,18,8) -80.6952 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 -1.457822 2.329085 -1.594828 19 8 0 0.864195 1.244009 -1.146001 --------------------------------------------------------------------- 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 3.790988 2.614308 2.089909 3.081168 3.732887 19 O 4.199444 3.066649 3.595400 4.958831 2.313577 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 4.523450 2.778456 1.684247 3.443330 1.937356 19 O 4.388411 1.936840 3.270648 5.613586 2.288794 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 2.494207 2.284147 2.622993 3.347613 4.214758 19 O 1.315230 4.212920 2.795583 1.290800 5.100716 16 17 18 19 16 H 0.000000 17 S 4.112161 0.000000 18 O 3.847011 1.670000 0.000000 19 O 5.500588 1.621750 2.602038 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 -1.778370 1.860062 -0.174923 2 6 0 -0.845883 0.803398 -0.364779 3 6 0 -1.287736 -0.538552 -0.233938 4 6 0 -2.650067 -0.792626 0.083532 5 1 0 0.849384 2.101474 -0.781768 6 1 0 -1.460809 2.877401 -0.270191 7 6 0 0.516803 1.057370 -0.682216 8 6 0 -0.354578 -1.594670 -0.424078 9 1 0 -2.996825 -1.799742 0.185397 10 6 0 0.955618 -1.321543 -0.729914 11 6 0 1.396111 0.018106 -0.860301 12 1 0 -0.705531 -2.632419 -0.320749 13 1 0 1.678848 -2.137142 -0.877070 14 1 0 2.450788 0.210996 -1.105927 15 1 0 -2.797587 1.637815 0.063203 16 1 0 -3.328613 0.023271 0.220597 17 16 0 0.705930 0.505078 0.853203 18 8 0 0.256482 -1.089700 1.061958 19 8 0 2.156527 0.425679 0.132413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772812 1.2908504 0.9967401 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.360632665495 3.515007507735 -0.330556969561 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 -1.598486459796 1.518203066033 -0.689332587205 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 -2.433468523527 -1.017716165970 -0.442078773105 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 -5.007900982528 -1.497846177327 0.157852015617 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 1.605103859059 3.971209746899 -1.477326519599 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 -2.760529139639 5.437499877922 -0.510587741590 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 0.976616671470 1.998139769284 -1.289201253066 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 -0.670054863451 -3.013488673960 -0.801390707007 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 -5.663178428364 -3.401019448797 0.350349063621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.805856651851 -2.497354827238 -1.379338145525 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 2.638267142223 0.034214583748 -1.625733159154 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 -1.333259907957 -4.974550563977 -0.606127764180 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 3.172562382980 -4.038613913190 -1.657423043771 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 4.631317453243 0.398725185873 -2.089899260198 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 -5.286672584998 3.095021406270 0.119436445835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.290166614153 0.043976551058 0.416868757313 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 1.334014675106 0.954459136198 1.612319921516 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 0.484679817586 -2.059234840048 2.006809176111 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 4.075245976622 0.804416150665 0.250224422933 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 370.9056659118 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) = 0.436025946447 A.U. after 30 cycles NFock= 29 Conv=0.57D-08 -V/T= 1.0124 ********************************************************************** 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 -- -1.41570 -1.16693 -1.05761 -1.01178 -0.97395 Alpha occ. eigenvalues -- -0.91604 -0.87710 -0.83499 -0.81230 -0.72818 Alpha occ. eigenvalues -- -0.67731 -0.63957 -0.62014 -0.60209 -0.58302 Alpha occ. eigenvalues -- -0.55317 -0.54108 -0.53334 -0.50899 -0.49833 Alpha occ. eigenvalues -- -0.47929 -0.46050 -0.44933 -0.41898 -0.40427 Alpha occ. eigenvalues -- -0.38411 -0.35370 -0.33693 -0.25732 Alpha virt. eigenvalues -- -0.04131 -0.01083 -0.00409 0.03175 0.03668 Alpha virt. eigenvalues -- 0.07464 0.10608 0.11431 0.12622 0.14109 Alpha virt. eigenvalues -- 0.15045 0.15664 0.16908 0.17509 0.18305 Alpha virt. eigenvalues -- 0.18388 0.19161 0.19915 0.20233 0.20619 Alpha virt. eigenvalues -- 0.20682 0.20732 0.21339 0.21720 0.22645 Alpha virt. eigenvalues -- 0.22719 0.23411 0.24597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41570 -1.16693 -1.05761 -1.01178 -0.97395 1 1 C 1S 0.02483 -0.14560 -0.25976 0.23006 0.11846 2 1PX 0.02662 -0.05602 -0.08343 -0.01473 -0.01718 3 1PY -0.01683 0.07187 0.05540 -0.08202 -0.03043 4 1PZ 0.00097 0.00163 0.01052 -0.00396 0.01321 5 2 C 1S 0.16662 -0.37147 -0.31530 0.18080 0.01669 6 1PX 0.10898 -0.03838 -0.03687 -0.21090 -0.12516 7 1PY -0.03323 0.07278 -0.14429 -0.06346 0.00389 8 1PZ 0.01951 -0.03364 -0.01109 0.00587 0.07054 9 3 C 1S 0.09283 -0.33807 0.10422 0.42085 0.07025 10 1PX 0.06801 -0.09295 0.08257 -0.13224 -0.09645 11 1PY 0.02772 -0.04825 -0.18007 0.00075 0.04231 12 1PZ 0.00223 -0.00754 0.00537 0.00210 0.06502 13 4 C 1S 0.00661 -0.11398 0.01801 0.39217 0.15309 14 1PX 0.01294 -0.07390 0.03204 0.11388 0.02280 15 1PY 0.00431 -0.02432 -0.04229 0.04401 0.02914 16 1PZ -0.00031 0.01159 -0.00207 -0.03308 0.00260 17 5 H 1S 0.09991 -0.02447 -0.14534 -0.04011 -0.08046 18 6 H 1S 0.01106 -0.04692 -0.11101 0.06907 0.03705 19 7 C 1S 0.34784 -0.15459 -0.30200 -0.13125 -0.23379 20 1PX 0.07550 0.18506 0.08907 -0.00860 -0.04086 21 1PY -0.13132 0.03821 -0.07113 0.01449 0.07218 22 1PZ 0.11564 -0.05384 -0.07623 -0.06801 0.08777 23 8 C 1S 0.09082 -0.26132 0.38974 0.16127 -0.17000 24 1PX 0.03574 0.00069 0.08318 -0.11870 -0.08716 25 1PY 0.06376 -0.10793 0.05105 0.03364 0.00449 26 1PZ 0.01289 -0.03280 0.04641 -0.00836 0.09101 27 9 H 1S 0.00113 -0.03522 0.02414 0.14705 0.05419 28 10 C 1S 0.15185 -0.11562 0.33093 0.01355 -0.30240 29 1PX -0.00451 0.12547 -0.09558 -0.00494 0.02468 30 1PY 0.11072 0.00113 0.00623 -0.01326 -0.05839 31 1PZ 0.04233 -0.03209 0.06600 -0.02256 0.06219 32 11 C 1S 0.39967 0.12682 0.09422 0.06164 -0.31850 33 1PX -0.01826 0.22357 0.04355 0.16639 0.09748 34 1PY 0.09176 0.07819 -0.17214 0.00043 0.04287 35 1PZ 0.19167 0.09411 0.02453 0.01976 0.11737 36 12 H 1S 0.01355 -0.07292 0.14080 0.07869 -0.05820 37 13 H 1S 0.03283 -0.01463 0.11382 0.01341 -0.10996 38 14 H 1S 0.14849 0.15631 0.05172 0.12830 -0.11327 39 15 H 1S 0.00469 -0.05598 -0.08999 0.13934 0.07537 40 16 H 1S 0.00271 -0.04736 -0.02358 0.17744 0.08271 41 17 S 1S 0.42630 -0.15317 -0.08344 -0.29246 0.29946 42 1PX 0.07002 0.21323 0.03275 0.02934 0.05906 43 1PY -0.04967 0.05376 -0.20660 0.07260 -0.16184 44 1PZ -0.24817 0.03519 0.08376 0.02179 0.09311 45 1D 0 0.02308 -0.00095 -0.02301 -0.00132 -0.04728 46 1D+1 -0.01827 -0.03835 -0.01445 -0.00640 -0.01699 47 1D-1 -0.00749 0.00776 0.02775 0.01831 -0.01094 48 1D+2 0.00949 0.01636 -0.01581 0.02095 0.00283 49 1D-2 -0.00156 -0.00809 0.01197 -0.00877 0.01720 50 18 O 1S 0.09655 -0.20627 0.37178 -0.26612 0.48583 51 1PX 0.02304 0.04146 -0.00956 -0.06483 0.03527 52 1PY 0.07648 -0.06799 0.01258 -0.11751 0.16299 53 1PZ -0.06858 0.09745 -0.13689 -0.00539 0.03990 54 19 O 1S 0.39489 0.48115 0.06611 0.29665 0.30478 55 1PX -0.23779 -0.06507 0.02260 0.06817 -0.04586 56 1PY -0.03952 -0.03476 -0.09334 -0.04003 0.01174 57 1PZ -0.09999 -0.12565 -0.03427 -0.14278 0.18837 6 7 8 9 10 O O O O O Eigenvalues -- -0.91604 -0.87710 -0.83499 -0.81230 -0.72818 1 1 C 1S 0.46644 0.19911 0.14168 -0.22332 0.26997 2 1PX 0.03359 0.04622 -0.09522 0.03850 -0.18290 3 1PY -0.02124 0.01967 0.02651 -0.14275 0.12364 4 1PZ -0.01061 -0.00962 0.02555 -0.00309 0.04156 5 2 C 1S 0.18166 0.08380 -0.16681 0.24146 -0.20964 6 1PX -0.14829 -0.01891 -0.10483 -0.04940 -0.18762 7 1PY 0.19107 0.11124 0.06035 -0.27537 -0.09849 8 1PZ 0.00598 0.00521 0.04327 0.03433 0.05471 9 3 C 1S -0.22258 -0.07943 -0.13073 0.18874 0.16562 10 1PX 0.05061 0.17915 -0.20455 0.11596 0.11787 11 1PY 0.14542 -0.04675 0.01533 0.27548 -0.12110 12 1PZ -0.00270 -0.05762 0.02413 -0.03949 -0.02045 13 4 C 1S -0.22497 -0.31239 0.29474 -0.22740 -0.25824 14 1PX -0.07433 -0.00913 -0.08772 0.08521 0.15079 15 1PY 0.05426 -0.01672 0.02760 0.08313 0.01749 16 1PZ 0.01829 -0.00028 0.01215 -0.02265 -0.03160 17 5 H 1S -0.03470 -0.02140 -0.10908 -0.23387 -0.10301 18 6 H 1S 0.21507 0.11218 0.06350 -0.18176 0.17043 19 7 C 1S -0.09199 -0.10355 -0.16508 -0.25804 -0.14207 20 1PX -0.07016 -0.12811 0.07459 -0.17452 0.28623 21 1PY 0.00602 0.09482 -0.08433 -0.17004 -0.16143 22 1PZ -0.08252 0.09320 0.07427 0.03618 -0.02243 23 8 C 1S -0.11182 0.33019 -0.12223 -0.21727 0.08446 24 1PX 0.17367 0.09167 0.14573 -0.00555 -0.22248 25 1PY -0.01521 -0.05878 -0.04781 0.16010 0.10659 26 1PZ 0.00873 -0.04594 -0.10036 -0.06031 0.02271 27 9 H 1S -0.11982 -0.13612 0.14207 -0.17212 -0.16921 28 10 C 1S 0.20903 0.14834 0.30699 0.03715 -0.24199 29 1PX 0.08698 -0.16916 0.09938 0.11426 -0.06140 30 1PY 0.04699 -0.16261 0.05973 0.12285 0.14609 31 1PZ 0.00221 0.04673 -0.02551 -0.03892 0.00223 32 11 C 1S 0.18390 -0.29966 0.07840 0.01533 0.12922 33 1PX 0.11915 -0.02730 -0.14656 0.04407 -0.05468 34 1PY -0.14623 -0.06728 -0.24793 -0.21152 0.13860 35 1PZ -0.03599 0.10629 0.04004 0.03733 0.00883 36 12 H 1S -0.06932 0.15535 -0.05707 -0.18844 0.01626 37 13 H 1S 0.10544 0.06737 0.14829 0.00848 -0.19799 38 14 H 1S 0.15714 -0.17136 -0.11796 0.00946 -0.00091 39 15 H 1S 0.19947 0.05277 0.13609 -0.12491 0.21000 40 16 H 1S -0.04133 -0.14642 0.19665 -0.11998 -0.15859 41 17 S 1S -0.17587 0.07582 0.28152 0.06121 0.09907 42 1PX -0.08943 0.14650 0.14074 -0.05128 0.03981 43 1PY -0.12109 0.09954 -0.04669 -0.09695 -0.04988 44 1PZ 0.06546 -0.01920 0.00721 0.03896 0.01068 45 1D 0 -0.00966 -0.02246 -0.00828 -0.01616 0.00828 46 1D+1 0.00529 -0.00347 -0.02104 0.01394 -0.03545 47 1D-1 0.01032 0.00785 0.01221 0.02251 0.01499 48 1D+2 -0.02757 0.04343 0.00861 0.01291 0.00056 49 1D-2 -0.00367 -0.01091 -0.01100 -0.00510 0.01755 50 18 O 1S 0.31730 -0.27872 -0.28719 -0.24422 -0.12905 51 1PX 0.04305 -0.01085 0.14079 0.04041 -0.04805 52 1PY 0.01247 -0.09596 0.09226 0.14027 0.09324 53 1PZ -0.00232 -0.09372 0.01605 0.03092 -0.01445 54 19 O 1S -0.01263 0.33297 -0.19966 0.08530 -0.23129 55 1PX 0.10742 -0.03228 -0.18960 0.04315 -0.19636 56 1PY -0.12698 0.05470 -0.06810 -0.14416 0.02756 57 1PZ -0.18933 0.27943 0.22539 0.03416 -0.06547 11 12 13 14 15 O O O O O Eigenvalues -- -0.67731 -0.63957 -0.62014 -0.60209 -0.58302 1 1 C 1S 0.00547 0.07917 -0.00558 0.02792 -0.00255 2 1PX 0.11779 0.10844 0.13935 -0.27148 0.10316 3 1PY 0.08644 0.27572 0.00460 0.18401 -0.20638 4 1PZ 0.04524 -0.06995 -0.07897 0.05981 -0.10562 5 2 C 1S -0.03691 -0.02064 -0.01957 -0.13936 0.15754 6 1PX 0.12261 0.25331 -0.13719 0.12776 -0.10533 7 1PY 0.14381 0.13337 0.06524 -0.20102 0.09773 8 1PZ 0.16323 -0.16649 -0.08168 -0.02838 -0.17492 9 3 C 1S -0.03132 0.00345 0.24107 0.03716 -0.12475 10 1PX 0.01832 0.07878 -0.20335 0.12230 -0.00816 11 1PY -0.18912 -0.26626 -0.08809 0.03691 0.02106 12 1PZ 0.07526 -0.05823 -0.04790 -0.06011 -0.19739 13 4 C 1S 0.01298 0.07404 -0.09667 0.01305 0.00287 14 1PX 0.02825 -0.02562 0.37815 -0.11334 -0.13349 15 1PY -0.13976 -0.24373 -0.02385 0.09902 -0.07472 16 1PZ 0.02386 -0.00518 -0.12418 0.01213 -0.05386 17 5 H 1S -0.01902 -0.06611 0.27638 0.13484 -0.13528 18 6 H 1S 0.07131 0.23245 0.03868 0.08329 -0.11494 19 7 C 1S -0.12687 0.05030 0.10899 0.11503 -0.00534 20 1PX -0.12725 -0.27106 0.11252 0.04819 -0.03681 21 1PY 0.14539 -0.09651 0.30758 0.08067 -0.23244 22 1PZ 0.23098 -0.10848 -0.13639 -0.12098 -0.23566 23 8 C 1S 0.11126 -0.05633 -0.05881 -0.00029 0.17755 24 1PX -0.15911 -0.19563 -0.14361 0.07932 -0.10844 25 1PY -0.11127 0.20264 -0.00097 0.18192 -0.28756 26 1PZ -0.00702 0.01881 -0.08004 -0.17806 -0.24869 27 9 H 1S 0.08441 0.18374 -0.12641 -0.03146 0.08261 28 10 C 1S -0.03774 -0.07943 0.15774 0.09094 -0.10905 29 1PX 0.10269 0.05401 0.23344 -0.10928 -0.13888 30 1PY -0.07863 0.31354 -0.03313 -0.04390 -0.01438 31 1PZ -0.02560 -0.02466 -0.13497 -0.12896 -0.12253 32 11 C 1S -0.04137 0.06772 0.05595 -0.04251 0.11105 33 1PX 0.35699 -0.14447 0.01541 -0.01976 -0.07056 34 1PY -0.10060 -0.21096 -0.11843 0.04886 0.15722 35 1PZ -0.01092 0.02034 -0.13915 -0.26808 -0.12731 36 12 H 1S 0.15088 -0.10612 -0.00119 -0.14517 0.28883 37 13 H 1S 0.05785 -0.15545 0.20250 0.03524 -0.09339 38 14 H 1S 0.21459 -0.07561 0.02581 0.11052 0.05217 39 15 H 1S -0.08044 -0.07893 -0.12639 0.18852 -0.05720 40 16 H 1S -0.07537 -0.07895 -0.24550 0.12457 0.01446 41 17 S 1S 0.36320 -0.15146 0.07147 0.13424 0.06922 42 1PX -0.25607 0.04756 0.17904 -0.10859 0.07244 43 1PY 0.01386 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0.73142 39 15 H 1S 0.00000 0.00000 0.00000 0.83759 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84798 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 1.82670 42 1PX 0.00000 0.83981 43 1PY 0.00000 0.00000 0.89460 44 1PZ 0.00000 0.00000 0.00000 1.03249 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06208 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 0.04084 47 1D-1 0.00000 0.09726 48 1D+2 0.00000 0.00000 0.07299 49 1D-2 0.00000 0.00000 0.00000 0.04569 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.94129 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 1.72546 52 1PY 0.00000 1.30685 53 1PZ 0.00000 0.00000 1.65129 54 19 O 1S 0.00000 0.00000 0.00000 1.86238 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51671 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 1.83470 57 1PZ 0.00000 1.31853 Gross orbital populations: 1 1 1 C 1S 1.14326 2 1PX 1.07624 3 1PY 1.06313 4 1PZ 0.99728 5 2 C 1S 1.07634 6 1PX 0.94912 7 1PY 0.98575 8 1PZ 1.01748 9 3 C 1S 1.09559 10 1PX 0.97740 11 1PY 0.95388 12 1PZ 0.98654 13 4 C 1S 1.13719 14 1PX 1.01249 15 1PY 1.13425 16 1PZ 1.05322 17 5 H 1S 0.77316 18 6 H 1S 0.84928 19 7 C 1S 1.08311 20 1PX 1.04950 21 1PY 1.13559 22 1PZ 1.21273 23 8 C 1S 1.09798 24 1PX 0.94713 25 1PY 1.02728 26 1PZ 0.77262 27 9 H 1S 0.84360 28 10 C 1S 1.09695 29 1PX 1.04181 30 1PY 1.03522 31 1PZ 1.25063 32 11 C 1S 1.01926 33 1PX 0.97024 34 1PY 0.94913 35 1PZ 1.02901 36 12 H 1S 0.85319 37 13 H 1S 0.81673 38 14 H 1S 0.73142 39 15 H 1S 0.83759 40 16 H 1S 0.84798 41 17 S 1S 1.82670 42 1PX 0.83981 43 1PY 0.89460 44 1PZ 1.03249 45 1D 0 0.06208 46 1D+1 0.04084 47 1D-1 0.09726 48 1D+2 0.07299 49 1D-2 0.04569 50 18 O 1S 1.94129 51 1PX 1.72546 52 1PY 1.30685 53 1PZ 1.65129 54 19 O 1S 1.86238 55 1PX 1.51671 56 1PY 1.83470 57 1PZ 1.31853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.279913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.013414 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.337151 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.773159 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849279 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 4.480940 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.845010 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843605 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.424617 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.967641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853189 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 0.816730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.731417 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837588 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847980 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.912469 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624891 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 6.532320 Mulliken charges: 1 1 C -0.279913 2 C -0.028687 3 C -0.013414 4 C -0.337151 5 H 0.226841 6 H 0.150721 7 C -0.480940 8 C 0.154990 9 H 0.156395 10 C -0.424617 11 C 0.032359 12 H 0.146811 13 H 0.183270 14 H 0.268583 15 H 0.162412 16 H 0.152020 17 S 1.087531 18 O -0.624891 19 O -0.532320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033220 2 C -0.028687 3 C -0.013414 4 C -0.028735 7 C -0.254099 8 C 0.301801 10 C -0.241346 11 C 0.300942 17 S 1.087531 18 O -0.624891 19 O -0.532320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2201 Y= 2.1517 Z= -0.3552 Tot= 2.4989 N-N= 3.709056659118D+02 E-N=-6.676879344498D+02 KE=-3.505929971519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.415704 -1.246342 2 O -1.166932 -1.065115 3 O -1.057609 -1.023961 4 O -1.011784 -0.949097 5 O -0.973949 -0.871863 6 O -0.916038 -0.877457 7 O -0.877096 -0.815966 8 O -0.834985 -0.776332 9 O -0.812300 -0.790012 10 O -0.728177 -0.707937 11 O -0.677313 -0.587830 12 O -0.639566 -0.590909 13 O -0.620136 -0.594906 14 O -0.602085 -0.512832 15 O -0.583017 -0.547245 16 O -0.553175 -0.508263 17 O -0.541077 -0.498962 18 O -0.533341 -0.486265 19 O -0.508993 -0.489265 20 O -0.498328 -0.473713 21 O -0.479288 -0.441241 22 O -0.460496 -0.438173 23 O -0.449328 -0.408087 24 O -0.418981 -0.344653 25 O -0.404269 -0.286076 26 O -0.384110 -0.331696 27 O -0.353697 -0.285415 28 O -0.336928 -0.341200 29 O -0.257321 -0.238835 30 V -0.041309 -0.256509 31 V -0.010825 -0.212170 32 V -0.004091 -0.166027 33 V 0.031747 -0.178852 34 V 0.036678 -0.199800 35 V 0.074641 -0.176169 36 V 0.106080 -0.172234 37 V 0.114314 -0.189514 38 V 0.126218 -0.210915 39 V 0.141086 -0.211777 40 V 0.150447 -0.231019 41 V 0.156643 -0.200996 42 V 0.169082 -0.204047 43 V 0.175088 -0.220053 44 V 0.183046 -0.233506 45 V 0.183877 -0.202656 46 V 0.191607 -0.157204 47 V 0.199153 -0.220878 48 V 0.202331 -0.174356 49 V 0.206194 -0.202406 50 V 0.206816 -0.187749 51 V 0.207321 -0.185348 52 V 0.213391 -0.159527 53 V 0.217195 -0.215937 54 V 0.226453 -0.146591 55 V 0.227187 -0.191408 56 V 0.234109 -0.251858 57 V 0.245967 -0.263694 Total kinetic energy from orbitals=-3.505929971519D+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 0.046733633 0.055981647 0.000597456 2 6 -0.125110147 -0.136573149 0.077887281 3 6 -0.156367624 -0.007369977 0.044621209 4 6 0.074698977 0.010641726 0.001617681 5 1 0.005812796 -0.011484728 0.021958875 6 1 -0.003032143 -0.003820079 0.001797196 7 6 -0.050291405 -0.160819378 0.110415007 8 6 -0.006264492 0.048949400 -0.007989287 9 1 -0.003946253 -0.001352564 0.000140795 10 6 0.037865057 0.081877147 0.093689461 11 6 0.081386315 0.138823329 0.221738573 12 1 0.000855383 -0.000919164 0.001641981 13 1 -0.002955712 -0.006248707 0.001282471 14 1 0.093197187 0.030991552 0.122369738 15 1 -0.003576864 -0.005638123 -0.001856080 16 1 -0.006723877 0.001742106 -0.001447978 17 16 -0.103791380 0.007974151 -0.328398879 18 8 0.005471541 -0.042062903 -0.087252459 19 8 0.116039008 -0.000692285 -0.272813042 ------------------------------------------------------------------- Cartesian Forces: Max 0.328398879 RMS 0.089285164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.507715754 RMS 0.099694466 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 0.01836 0.02166 0.02305 0.02338 Eigenvalues --- 0.03101 0.03835 0.04245 0.04468 0.07352 Eigenvalues --- 0.09515 0.10827 0.12743 0.15082 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16489 0.17988 0.19861 0.20095 0.22514 Eigenvalues --- 0.25000 0.25000 0.31571 0.33644 0.33648 Eigenvalues --- 0.33686 0.33688 0.34699 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38440 0.41361 0.42090 Eigenvalues --- 0.42159 0.42202 0.42362 0.45866 0.47232 Eigenvalues --- 0.49053 RFO step: Lambda=-9.14822825D-01 EMin= 1.79758935D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.08325774 RMS(Int)= 0.00606158 Iteration 2 RMS(Cart)= 0.00721456 RMS(Int)= 0.00077396 Iteration 3 RMS(Cart)= 0.00005750 RMS(Int)= 0.00077316 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 -0.06045 0.00000 -0.01898 -0.01898 2.66823 R2 2.02201 0.00183 0.00000 0.00060 0.00060 2.02260 R3 2.02201 0.00353 0.00000 0.00115 0.00115 2.02316 R4 2.68127 0.04252 0.00000 0.01278 0.01270 2.69397 R5 2.68725 0.10665 0.00000 0.03449 0.03408 2.72134 R6 2.68666 -0.06424 0.00000 -0.02016 -0.02016 2.66650 R7 2.68735 0.06538 0.00000 0.01900 0.01933 2.70668 R8 2.02201 0.00089 0.00000 0.00029 0.00029 2.02230 R9 2.02201 0.00171 0.00000 0.00056 0.00056 2.02257 R10 2.07928 0.01285 0.00000 0.00431 0.00431 2.08359 R11 2.59448 0.23298 0.00000 0.06915 0.06924 2.66373 R12 3.10416 0.50772 0.00000 0.15876 0.15904 3.26320 R13 2.59433 0.07256 0.00000 0.02107 0.02030 2.61463 R14 2.07936 -0.00123 0.00000 -0.00041 -0.00041 2.07895 R15 3.18277 0.16196 0.00000 0.06052 0.06077 3.24353 R16 2.67628 0.03672 0.00000 0.01133 0.01065 2.68693 R17 2.07863 -0.00688 0.00000 -0.00231 -0.00231 2.07632 R18 2.07860 0.09390 0.00000 0.03147 0.03147 2.11007 R19 3.15584 0.02113 0.00000 0.00750 0.00824 3.16408 R20 3.06466 0.04525 0.00000 0.01369 0.01369 3.07835 A1 2.09440 0.00227 0.00000 0.00089 0.00089 2.09528 A2 2.09440 0.00460 0.00000 0.00179 0.00179 2.09619 A3 2.09440 -0.00687 0.00000 -0.00268 -0.00268 2.09171 A4 2.07862 0.02346 0.00000 0.00817 0.00863 2.08724 A5 2.12407 -0.00829 0.00000 -0.00327 -0.00281 2.12127 A6 2.08050 -0.01517 0.00000 -0.00490 -0.00582 2.07467 A7 2.08061 0.02238 0.00000 0.00927 0.00935 2.08996 A8 2.07798 -0.01332 0.00000 -0.00721 -0.00737 2.07061 A9 2.12459 -0.00906 0.00000 -0.00206 -0.00197 2.12262 A10 2.09440 0.00096 0.00000 0.00037 0.00037 2.09477 A11 2.09440 0.00633 0.00000 0.00247 0.00247 2.09686 A12 2.09440 -0.00728 0.00000 -0.00284 -0.00284 2.09155 A13 2.07068 -0.02724 0.00000 -0.01262 -0.01277 2.05790 A14 2.10307 0.02606 0.00000 0.01076 0.01064 2.11371 A15 1.41175 -0.07611 0.00000 -0.02818 -0.02900 1.38275 A16 2.10944 0.00115 0.00000 0.00184 0.00084 2.11028 A17 1.94853 -0.03678 0.00000 -0.01431 -0.01469 1.93384 A18 1.36229 0.21909 0.00000 0.08903 0.08915 1.45144 A19 2.10398 0.06122 0.00000 0.02212 0.02250 2.12647 A20 2.06981 -0.03273 0.00000 -0.01203 -0.01241 2.05740 A21 1.46806 -0.11437 0.00000 -0.04342 -0.04416 1.42390 A22 2.10940 -0.02849 0.00000 -0.01008 -0.01041 2.09899 A23 1.35990 0.20616 0.00000 0.07864 0.07841 1.43831 A24 1.89191 -0.02236 0.00000 -0.00687 -0.00677 1.88514 A25 2.10080 0.00008 0.00000 0.00010 -0.00060 2.10020 A26 2.10573 0.00064 0.00000 0.00022 0.00056 2.10629 A27 2.07666 -0.00072 0.00000 -0.00032 0.00003 2.07669 A28 2.10005 -0.05886 0.00000 -0.02086 -0.02068 2.07937 A29 2.10635 0.05932 0.00000 0.02210 0.02200 2.12835 A30 2.07679 -0.00046 0.00000 -0.00124 -0.00134 2.07545 A31 1.98989 -0.17647 0.00000 -0.06091 -0.06085 1.92903 A32 1.27030 0.41864 0.00000 0.16343 0.16408 1.43438 A33 1.82299 -0.08393 0.00000 -0.02605 -0.02022 1.80277 A34 1.84800 0.10379 0.00000 0.03390 0.03454 1.88254 D1 -3.14153 0.00555 0.00000 0.00183 0.00172 -3.13981 D2 -0.00002 -0.00240 0.00000 -0.00042 -0.00030 -0.00032 D3 0.00006 0.00560 0.00000 0.00186 0.00174 0.00180 D4 3.14157 -0.00235 0.00000 -0.00039 -0.00028 3.14130 D5 -0.00017 -0.00559 0.00000 -0.00303 -0.00321 -0.00337 D6 3.14150 -0.00622 0.00000 -0.00214 -0.00213 3.13937 D7 3.14150 0.00216 0.00000 -0.00084 -0.00124 3.14026 D8 -0.00001 0.00153 0.00000 0.00005 -0.00016 -0.00017 D9 -0.00024 -0.01966 0.00000 -0.00979 -0.00969 -0.00992 D10 -3.14158 0.10365 0.00000 0.04426 0.04418 -3.09741 D11 1.91536 -0.10207 0.00000 -0.04115 -0.04109 1.87426 D12 3.14128 -0.02762 0.00000 -0.01204 -0.01169 3.12958 D13 -0.00007 0.09569 0.00000 0.04201 0.04217 0.04210 D14 -1.22632 -0.11003 0.00000 -0.04340 -0.04310 -1.26941 D15 -3.14138 -0.00045 0.00000 0.00040 0.00050 -3.14088 D16 0.00021 -0.00159 0.00000 -0.00011 -0.00001 0.00020 D17 0.00014 0.00020 0.00000 -0.00051 -0.00061 -0.00048 D18 -3.14146 -0.00095 0.00000 -0.00103 -0.00113 3.14060 D19 0.00003 -0.07319 0.00000 -0.03131 -0.03145 -0.03142 D20 3.14156 -0.00830 0.00000 -0.00401 -0.00418 3.13739 D21 1.26065 0.08106 0.00000 0.02804 0.02701 1.28766 D22 -3.14149 -0.07383 0.00000 -0.03039 -0.03034 3.11135 D23 0.00005 -0.00894 0.00000 -0.00310 -0.00308 -0.00303 D24 -1.88087 0.08042 0.00000 0.02895 0.02811 -1.85276 D25 0.00015 -0.12165 0.00000 -0.05297 -0.05284 -0.05269 D26 3.14157 -0.10650 0.00000 -0.04751 -0.04737 3.09420 D27 -3.14120 0.00443 0.00000 0.00229 0.00264 -3.13855 D28 0.00023 0.01957 0.00000 0.00775 0.00811 0.00834 D29 1.25313 -0.07526 0.00000 -0.03080 -0.03162 1.22152 D30 -1.88863 -0.06012 0.00000 -0.02534 -0.02615 -1.91477 D31 1.12129 0.01079 0.00000 0.00549 0.00600 1.12728 D32 2.84057 0.12930 0.00000 0.05732 0.05518 2.89576 D33 -3.11466 -0.04709 0.00000 -0.01869 -0.01774 -3.13240 D34 -1.39538 0.07142 0.00000 0.03314 0.03145 -1.36392 D35 -1.04304 0.02876 0.00000 0.01360 0.01418 -1.02886 D36 0.67624 0.14727 0.00000 0.06543 0.06337 0.73961 D37 0.00005 0.04926 0.00000 0.02123 0.02120 0.02125 D38 3.14131 0.04471 0.00000 0.01976 0.01972 -3.12216 D39 -3.14149 -0.01711 0.00000 -0.00669 -0.00670 3.13499 D40 -0.00023 -0.02166 0.00000 -0.00816 -0.00819 -0.00842 D41 -1.31999 0.07460 0.00000 0.03017 0.02992 -1.29007 D42 1.82128 0.07004 0.00000 0.02871 0.02843 1.84970 D43 -1.03576 -0.07608 0.00000 -0.02908 -0.02877 -1.06453 D44 1.11097 -0.02861 0.00000 -0.01234 -0.01310 1.09788 D45 -3.09893 -0.00331 0.00000 -0.00197 -0.00201 -3.10093 D46 -0.00014 0.04913 0.00000 0.02133 0.02111 0.02097 D47 -3.14156 0.03423 0.00000 0.01596 0.01580 -3.12576 D48 -3.14140 0.05361 0.00000 0.02278 0.02257 -3.11884 D49 0.00035 0.03871 0.00000 0.01741 0.01726 0.01762 D50 -0.05924 0.04275 0.00000 0.01367 0.01264 -0.04660 D51 -1.40840 -0.35830 0.00000 -0.14687 -0.14819 -1.55659 Item Value Threshold Converged? Maximum Force 0.507716 0.000450 NO RMS Force 0.099694 0.000300 NO Maximum Displacement 0.721307 0.001800 NO RMS Displacement 0.086067 0.001200 NO Predicted change in Energy=-3.685801D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535550 -0.941715 0.009404 2 6 0 -1.826533 0.279319 0.014367 3 6 0 -2.544997 1.510575 0.003700 4 6 0 -3.955854 1.497738 -0.015831 5 1 0 0.152476 -0.646957 0.052360 6 1 0 -2.003601 -1.870432 0.018990 7 6 0 -0.387007 0.314430 0.032604 8 6 0 -1.805294 2.737072 0.011776 9 1 0 -4.499616 2.419407 -0.024561 10 6 0 -0.422893 2.755338 0.066449 11 6 0 0.310929 1.537717 0.090731 12 1 0 -2.372173 3.679824 -0.000699 13 1 0 0.124728 3.707592 0.090038 14 1 0 1.425133 1.579965 0.150388 15 1 0 -3.606074 -0.940973 -0.003972 16 1 0 -4.484806 0.567308 -0.022429 17 16 0 -0.701388 0.807930 -1.592049 18 8 0 -1.507944 2.275052 -1.614313 19 8 0 0.866920 1.243688 -1.527700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411969 0.000000 3 C 2.452315 1.425586 0.000000 4 C 2.822912 2.453460 1.411051 0.000000 5 H 2.704479 2.185385 3.454515 4.634948 0.000000 6 H 1.070316 2.157036 3.424113 3.893209 2.479247 7 C 2.488910 1.440069 2.467492 3.760217 1.102587 8 C 3.750568 2.457846 1.432314 2.482262 3.909753 9 H 3.893052 3.424451 2.155762 1.070153 5.572294 10 C 4.258494 2.846679 2.461036 3.751019 3.450632 11 C 3.775796 2.481559 2.857380 4.268301 2.190749 12 H 4.624437 3.444036 2.176128 2.696252 5.009761 13 H 5.357204 3.945402 3.458580 4.641747 4.354801 14 H 4.697420 3.504784 3.973446 5.384182 2.566798 15 H 1.070608 2.157827 2.671335 2.463696 3.770453 16 H 2.465312 2.674081 2.157149 1.070296 4.794206 17 S 2.998342 2.031244 2.537522 3.681283 2.355815 18 O 3.747001 2.595582 2.068301 3.025165 3.751391 19 O 4.326138 3.250025 3.749346 5.060577 2.565455 6 7 8 9 10 6 H 0.000000 7 C 2.717937 0.000000 8 C 4.611775 2.807342 0.000000 9 H 4.963336 4.620362 2.713228 0.000000 10 C 4.888623 2.441407 1.383602 4.091552 0.000000 11 C 4.120396 1.409583 2.433739 4.892035 1.421860 12 H 5.562515 3.907413 1.100131 2.472900 2.158443 13 H 5.970694 3.432014 2.161716 4.801782 1.098742 14 H 4.866079 2.213438 3.434206 5.986478 2.191746 15 H 1.852658 3.455397 4.095250 3.477211 4.878557 16 H 3.478602 4.105963 3.448019 1.852160 4.614597 17 S 3.385974 1.726811 2.740885 4.413662 2.573048 18 O 4.483123 2.795152 1.716405 3.390907 2.057419 19 O 4.508866 2.206899 3.426501 5.695740 2.547551 11 12 13 14 15 11 C 0.000000 12 H 3.434533 0.000000 13 H 2.177850 2.498704 0.000000 14 H 1.116600 4.341863 2.494292 0.000000 15 H 4.636354 4.782707 5.961282 5.629565 0.000000 16 H 4.894238 3.761841 5.578695 5.998560 1.745687 17 S 2.095024 3.683978 3.452525 2.855560 3.744041 18 O 2.599835 2.307386 2.760906 3.492887 4.163912 19 O 1.736347 4.331076 3.039531 1.800185 5.205974 16 17 18 19 16 H 0.000000 17 S 4.103152 0.000000 18 O 3.783145 1.674358 0.000000 19 O 5.600384 1.628993 2.590597 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 -1.756537 1.871563 -0.241791 2 6 0 -0.860453 0.794304 -0.415572 3 6 0 -1.313328 -0.539990 -0.199105 4 6 0 -2.649749 -0.771234 0.190212 5 1 0 0.837881 2.046116 -0.985253 6 1 0 -1.424804 2.876172 -0.403933 7 6 0 0.507603 1.008715 -0.810857 8 6 0 -0.387910 -1.617481 -0.383873 9 1 0 -2.994208 -1.771021 0.354532 10 6 0 0.913512 -1.398685 -0.799541 11 6 0 1.379987 -0.075964 -1.032986 12 1 0 -0.749478 -2.641774 -0.209569 13 1 0 1.602251 -2.240954 -0.952694 14 1 0 2.429996 0.072368 -1.382664 15 1 0 -2.769024 1.685709 0.052369 16 1 0 -3.321103 0.051779 0.322376 17 16 0 0.715439 0.569333 0.846135 18 8 0 0.225273 -1.011372 1.100271 19 8 0 2.267567 0.409486 0.378198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8734328 1.2320919 0.9808611 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 364.9677582684 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 0.020597 -0.002908 0.006830 Ang= 2.51 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) = 0.221021826038 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0064 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 0.042521298 0.052641539 0.000617614 2 6 -0.093834423 -0.117491682 0.072331903 3 6 -0.136456310 -0.006552829 0.043711336 4 6 0.068619350 0.009100587 0.002676316 5 1 0.004829466 -0.003789392 0.018114237 6 1 -0.003145341 -0.004414377 0.001672654 7 6 -0.009611725 -0.076145853 0.041348535 8 6 0.003288761 0.031968258 -0.039852389 9 1 -0.004849284 -0.000778557 0.000115808 10 6 0.058760225 0.018299082 0.074365752 11 6 0.086072901 0.088086762 0.054840571 12 1 0.000927943 -0.000123989 0.000126021 13 1 -0.003040818 -0.006150668 -0.000661925 14 1 0.000897462 0.002047593 0.031044649 15 1 -0.003419944 -0.005719532 -0.001508640 16 1 -0.006752068 0.001110982 -0.001622382 17 16 0.015020404 0.043409522 -0.196270627 18 8 -0.001103797 -0.029654628 -0.052277927 19 8 -0.018724097 0.004157185 -0.048771506 ------------------------------------------------------------------- Cartesian Forces: Max 0.196270627 RMS 0.050268650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219714710 RMS 0.035379181 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= -2.15D-01 DEPred=-3.69D-01 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1357D+00 Trust test= 5.83D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13608961 RMS(Int)= 0.02417582 Iteration 2 RMS(Cart)= 0.04890294 RMS(Int)= 0.00476882 Iteration 3 RMS(Cart)= 0.00269986 RMS(Int)= 0.00408015 Iteration 4 RMS(Cart)= 0.00001437 RMS(Int)= 0.00408014 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00408014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66823 -0.05482 -0.03796 0.00000 -0.03796 2.63028 R2 2.02260 0.00228 0.00119 0.00000 0.00119 2.02380 R3 2.02316 0.00343 0.00230 0.00000 0.00230 2.02546 R4 2.69397 0.04223 0.02539 0.00000 0.02488 2.71885 R5 2.72134 0.07449 0.06816 0.00000 0.06591 2.78725 R6 2.66650 -0.05711 -0.04032 0.00000 -0.04032 2.62618 R7 2.70668 0.06321 0.03867 0.00000 0.04045 2.74713 R8 2.02230 0.00179 0.00058 0.00000 0.00058 2.02287 R9 2.02257 0.00238 0.00112 0.00000 0.00112 2.02368 R10 2.08359 0.00599 0.00862 0.00000 0.00862 2.09221 R11 2.66373 0.11107 0.13849 0.00000 0.13909 2.80281 R12 3.26320 0.21971 0.31807 0.00000 0.31772 3.58092 R13 2.61463 0.06018 0.04059 0.00000 0.03734 2.65196 R14 2.07895 -0.00059 -0.00082 0.00000 -0.00082 2.07812 R15 3.24353 0.07977 0.12154 0.00000 0.12393 3.36746 R16 2.68693 -0.01237 0.02130 0.00000 0.01859 2.70551 R17 2.07632 -0.00686 -0.00461 0.00000 -0.00461 2.07171 R18 2.11007 0.00263 0.06294 0.00000 0.06294 2.17301 R19 3.16408 -0.00498 0.01647 0.00000 0.01969 3.18377 R20 3.07835 -0.01884 0.02737 0.00000 0.02737 3.10572 A1 2.09528 0.00276 0.00177 0.00000 0.00177 2.09705 A2 2.09619 0.00440 0.00359 0.00000 0.00359 2.09978 A3 2.09171 -0.00716 -0.00536 0.00000 -0.00536 2.08635 A4 2.08724 0.02630 0.01726 0.00000 0.01970 2.10695 A5 2.12127 -0.00138 -0.00561 0.00000 -0.00317 2.11810 A6 2.07467 -0.02491 -0.01165 0.00000 -0.01654 2.05813 A7 2.08996 0.02147 0.01870 0.00000 0.01906 2.10902 A8 2.07061 -0.01540 -0.01475 0.00000 -0.01549 2.05511 A9 2.12262 -0.00607 -0.00395 0.00000 -0.00357 2.11904 A10 2.09477 0.00182 0.00075 0.00000 0.00075 2.09552 A11 2.09686 0.00560 0.00494 0.00000 0.00494 2.10180 A12 2.09155 -0.00742 -0.00569 0.00000 -0.00569 2.08587 A13 2.05790 -0.01359 -0.02554 0.00000 -0.02656 2.03134 A14 2.11371 0.02839 0.02128 0.00000 0.02068 2.13439 A15 1.38275 0.01342 -0.05800 0.00000 -0.06344 1.31931 A16 2.11028 -0.01724 0.00168 0.00000 -0.00411 2.10617 A17 1.93384 -0.00774 -0.02937 0.00000 -0.03013 1.90371 A18 1.45144 0.04447 0.17830 0.00000 0.17726 1.62870 A19 2.12647 0.03545 0.04499 0.00000 0.04656 2.17303 A20 2.05740 -0.02099 -0.02481 0.00000 -0.02670 2.03071 A21 1.42390 0.00038 -0.08832 0.00000 -0.09162 1.33227 A22 2.09899 -0.01531 -0.02082 0.00000 -0.02239 2.07660 A23 1.43831 0.05093 0.15683 0.00000 0.15512 1.59343 A24 1.88514 -0.01364 -0.01353 0.00000 -0.01374 1.87140 A25 2.10020 -0.00399 -0.00119 0.00000 -0.00467 2.09553 A26 2.10629 0.00244 0.00113 0.00000 0.00286 2.10915 A27 2.07669 0.00153 0.00006 0.00000 0.00181 2.07850 A28 2.07937 -0.02217 -0.04135 0.00000 -0.04111 2.03827 A29 2.12835 0.01366 0.04400 0.00000 0.04387 2.17222 A30 2.07545 0.00850 -0.00267 0.00000 -0.00287 2.07258 A31 1.92903 -0.05953 -0.12171 0.00000 -0.11796 1.81108 A32 1.43438 0.08709 0.32816 0.00000 0.33056 1.76494 A33 1.80277 -0.02360 -0.04045 0.00000 -0.01036 1.79241 A34 1.88254 0.03259 0.06908 0.00000 0.07008 1.95262 D1 -3.13981 -0.00124 0.00344 0.00000 0.00262 -3.13719 D2 -0.00032 0.00421 -0.00060 0.00000 0.00021 -0.00011 D3 0.00180 -0.00143 0.00348 0.00000 0.00267 0.00447 D4 3.14130 0.00402 -0.00056 0.00000 0.00025 3.14155 D5 -0.00337 -0.00128 -0.00642 0.00000 -0.00713 -0.01050 D6 3.13937 0.00292 -0.00425 0.00000 -0.00380 3.13557 D7 3.14026 -0.00661 -0.00249 0.00000 -0.00480 3.13546 D8 -0.00017 -0.00241 -0.00032 0.00000 -0.00148 -0.00165 D9 -0.00992 -0.01376 -0.01937 0.00000 -0.01872 -0.02865 D10 -3.09741 0.03775 0.08835 0.00000 0.08720 -3.01021 D11 1.87426 -0.01549 -0.08219 0.00000 -0.08027 1.79400 D12 3.12958 -0.00829 -0.02338 0.00000 -0.02103 3.10855 D13 0.04210 0.04322 0.08434 0.00000 0.08489 0.12699 D14 -1.26941 -0.01002 -0.08620 0.00000 -0.08258 -1.35199 D15 -3.14088 0.00201 0.00100 0.00000 0.00162 -3.13926 D16 0.00020 0.00083 -0.00003 0.00000 0.00059 0.00079 D17 -0.00048 -0.00233 -0.00123 0.00000 -0.00184 -0.00231 D18 3.14060 -0.00350 -0.00226 0.00000 -0.00287 3.13773 D19 -0.03142 -0.03731 -0.06289 0.00000 -0.06405 -0.09547 D20 3.13739 -0.00129 -0.00836 0.00000 -0.00916 3.12822 D21 1.28766 0.01389 0.05401 0.00000 0.04834 1.33600 D22 3.11135 -0.03304 -0.06069 0.00000 -0.06072 3.05063 D23 -0.00303 0.00298 -0.00615 0.00000 -0.00584 -0.00887 D24 -1.85276 0.01816 0.05622 0.00000 0.05167 -1.80109 D25 -0.05269 -0.04545 -0.10568 0.00000 -0.10481 -0.15750 D26 3.09420 -0.04363 -0.09474 0.00000 -0.09338 3.00082 D27 -3.13855 0.00744 0.00528 0.00000 0.00620 -3.13235 D28 0.00834 0.00925 0.01622 0.00000 0.01763 0.02597 D29 1.22152 -0.00833 -0.06324 0.00000 -0.06941 1.15211 D30 -1.91477 -0.00651 -0.05229 0.00000 -0.05798 -1.97276 D31 1.12728 0.00644 0.01199 0.00000 0.01409 1.14138 D32 2.89576 0.01592 0.11037 0.00000 0.09897 2.99473 D33 -3.13240 -0.00347 -0.03547 0.00000 -0.03071 3.12008 D34 -1.36392 0.00601 0.06291 0.00000 0.05416 -1.30976 D35 -1.02886 -0.00615 0.02836 0.00000 0.03184 -0.99702 D36 0.73961 0.00333 0.12674 0.00000 0.11672 0.85633 D37 0.02125 0.03582 0.04241 0.00000 0.04271 0.06396 D38 -3.12216 0.02803 0.03943 0.00000 0.03940 -3.08276 D39 3.13499 -0.00110 -0.01340 0.00000 -0.01354 3.12145 D40 -0.00842 -0.00889 -0.01638 0.00000 -0.01685 -0.02526 D41 -1.29007 0.01157 0.05983 0.00000 0.05789 -1.23218 D42 1.84970 0.00378 0.05686 0.00000 0.05459 1.90429 D43 -1.06453 -0.02911 -0.05753 0.00000 -0.05536 -1.11989 D44 1.09788 -0.00584 -0.02619 0.00000 -0.03114 1.06674 D45 -3.10093 -0.00718 -0.00401 0.00000 -0.00440 -3.10534 D46 0.02097 0.00535 0.04221 0.00000 0.04048 0.06144 D47 -3.12576 0.00361 0.03160 0.00000 0.02988 -3.09588 D48 -3.11884 0.01301 0.04514 0.00000 0.04372 -3.07511 D49 0.01762 0.01127 0.03452 0.00000 0.03313 0.05075 D50 -0.04660 0.01791 0.02527 0.00000 0.01967 -0.02693 D51 -1.55659 -0.05569 -0.29639 0.00000 -0.30293 -1.85952 Item Value Threshold Converged? Maximum Force 0.219715 0.000450 NO RMS Force 0.035379 0.000300 NO Maximum Displacement 1.437618 0.001800 NO RMS Displacement 0.177967 0.001200 NO Predicted change in Energy=-3.147312D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514402 -0.949632 0.017672 2 6 0 -1.836116 0.265627 0.037968 3 6 0 -2.557021 1.510316 0.005436 4 6 0 -3.945104 1.528115 -0.059461 5 1 0 0.164038 -0.649959 0.155617 6 1 0 -1.968818 -1.870745 0.046284 7 6 0 -0.363498 0.321774 0.098888 8 6 0 -1.784155 2.741162 0.036979 9 1 0 -4.468831 2.461350 -0.085230 10 6 0 -0.392447 2.801869 0.206918 11 6 0 0.373837 1.595073 0.285666 12 1 0 -2.357564 3.678719 -0.002018 13 1 0 0.123795 3.766517 0.276357 14 1 0 1.506287 1.670048 0.470666 15 1 0 -3.585098 -0.970806 -0.026708 16 1 0 -4.498573 0.611713 -0.085488 17 16 0 -0.775215 0.698107 -1.712099 18 8 0 -1.595093 2.168156 -1.639741 19 8 0 0.700435 1.135471 -2.288455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391883 0.000000 3 C 2.460347 1.438753 0.000000 4 C 2.862182 2.459918 1.389713 0.000000 5 H 2.698680 2.202897 3.477571 4.655675 0.000000 6 H 1.070948 2.140506 3.432087 3.933082 2.459949 7 C 2.499892 1.474947 2.496579 3.782623 1.107148 8 C 3.762392 2.476080 1.453719 2.480016 3.912701 9 H 3.932579 3.430388 2.137219 1.070459 5.585850 10 C 4.314194 2.923226 2.528653 3.783487 3.496773 11 C 3.858661 2.590882 2.945444 4.333225 2.258560 12 H 4.631049 3.452926 2.177570 2.673701 5.012063 13 H 5.410090 4.019243 3.514345 4.656088 4.418309 14 H 4.820152 3.651203 4.092972 5.478945 2.698762 15 H 1.071825 2.142869 2.685878 2.524932 3.767255 16 H 2.526930 2.687693 2.141350 1.070887 4.836310 17 S 2.954982 2.091717 2.604696 3.669920 2.487537 18 O 3.648664 2.548022 2.016102 2.903358 3.776192 19 O 4.472253 3.550065 4.001682 5.167553 3.073917 6 7 8 9 10 6 H 0.000000 7 C 2.717897 0.000000 8 C 4.615612 2.806339 0.000000 9 H 5.003440 4.633081 2.701983 0.000000 10 C 4.933971 2.482615 1.403359 4.101000 0.000000 11 C 4.190135 1.483184 2.456073 4.933500 1.431695 12 H 5.563273 3.905836 1.099696 2.438516 2.161990 13 H 6.017532 3.483562 2.179204 4.788154 1.096300 14 H 4.979324 2.334985 3.487460 6.052867 2.226156 15 H 1.851372 3.473507 4.126277 3.544588 4.947795 16 H 3.546776 4.149326 3.452190 1.849877 4.662891 17 S 3.334006 1.894943 2.872509 4.404376 2.873143 18 O 4.392616 2.819359 1.781984 3.280372 2.293054 19 O 4.649005 2.737418 3.762854 5.773514 3.193456 11 12 13 14 15 11 C 0.000000 12 H 3.447447 0.000000 13 H 2.185813 2.498468 0.000000 14 H 1.149908 4.380357 2.518774 0.000000 15 H 4.728052 4.808901 6.024116 5.757056 0.000000 16 H 4.984489 3.741312 5.608031 6.122722 1.828184 17 S 2.473041 3.783154 3.765278 3.303692 3.677126 18 O 2.812881 2.354846 3.029978 3.784241 4.051553 19 O 2.635146 4.587729 3.719299 2.923682 5.283720 16 17 18 19 16 H 0.000000 17 S 4.064077 0.000000 18 O 3.642584 1.684779 0.000000 19 O 5.670720 1.643477 2.599368 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 -1.648332 1.889775 -0.485147 2 6 0 -0.861903 0.743340 -0.552632 3 6 0 -1.357146 -0.517271 -0.067237 4 6 0 -2.625929 -0.616947 0.490934 5 1 0 0.839972 1.752856 -1.520751 6 1 0 -1.272108 2.822611 -0.852848 7 6 0 0.496800 0.777236 -1.125559 8 6 0 -0.484345 -1.674685 -0.176363 9 1 0 -2.981144 -1.560702 0.850143 10 6 0 0.762697 -1.672116 -0.820021 11 6 0 1.289607 -0.454513 -1.358127 12 1 0 -0.880791 -2.623479 0.213448 13 1 0 1.348250 -2.594084 -0.914761 14 1 0 2.291928 -0.486585 -1.920811 15 1 0 -2.633564 1.845925 -0.065382 16 1 0 -3.254445 0.246783 0.566684 17 16 0 0.776084 0.735246 0.748220 18 8 0 0.183079 -0.773124 1.208267 19 8 0 2.403904 0.521101 0.821441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6217344 1.1384210 0.9627179 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 355.7939373392 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996588 0.078236 -0.012635 0.023062 Ang= 9.47 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) = 0.116271048250 A.U. after 18 cycles NFock= 17 Conv=0.92D-08 -V/T= 1.0034 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 0.033411949 0.042850806 0.002481974 2 6 -0.042981523 -0.082768174 0.059594851 3 6 -0.093170531 0.001164077 0.040760984 4 6 0.050821204 0.006008631 0.005514053 5 1 0.001760993 0.007277153 0.010987045 6 1 -0.003531879 -0.005338073 0.001192934 7 6 0.030052423 0.022789485 -0.016704729 8 6 -0.001472626 0.003998443 -0.064670546 9 1 -0.006069593 -0.000658937 -0.000138271 10 6 0.067861703 -0.045594248 0.038035865 11 6 -0.025195604 0.037070159 0.025081819 12 1 0.001189355 0.000613868 -0.002147107 13 1 -0.002713931 -0.004334988 -0.001861923 14 1 -0.031325325 -0.009136792 -0.008514259 15 1 -0.003221917 -0.005657311 -0.001242637 16 1 -0.006525522 0.001095358 -0.002091046 17 16 0.113700035 0.069645563 -0.118453871 18 8 0.011149474 -0.004869935 0.000883035 19 8 -0.093738686 -0.034155084 0.031291829 ------------------------------------------------------------------- Cartesian Forces: Max 0.118453871 RMS 0.039577776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104229590 RMS 0.020293142 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 --- 0.01777 0.01798 0.01798 0.01801 0.01801 Eigenvalues --- 0.01806 0.01815 0.02182 0.02326 0.02362 Eigenvalues --- 0.03017 0.04099 0.04268 0.04488 0.07416 Eigenvalues --- 0.09804 0.11161 0.13517 0.14365 0.15809 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.19427 0.19803 0.22092 0.23309 Eigenvalues --- 0.24999 0.25018 0.31683 0.33521 0.33644 Eigenvalues --- 0.33685 0.33778 0.34137 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37855 0.38937 0.42135 Eigenvalues --- 0.42197 0.42348 0.42986 0.46376 0.48314 Eigenvalues --- 0.66618 RFO step: Lambda=-1.43846994D-01 EMin= 1.77732151D-02 Quartic linear search produced a step of 0.53133. Iteration 1 RMS(Cart)= 0.11924840 RMS(Int)= 0.01205757 Iteration 2 RMS(Cart)= 0.01913686 RMS(Int)= 0.00299739 Iteration 3 RMS(Cart)= 0.00043625 RMS(Int)= 0.00297010 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00297010 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00297010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63028 -0.04084 -0.02017 -0.07297 -0.09313 2.53715 R2 2.02380 0.00282 0.00063 0.00632 0.00695 2.03075 R3 2.02546 0.00338 0.00122 0.00725 0.00847 2.03393 R4 2.71885 0.02715 0.01322 0.05803 0.07241 2.79126 R5 2.78725 0.02978 0.03502 0.04172 0.07691 2.86416 R6 2.62618 -0.03825 -0.02142 -0.06529 -0.08672 2.53946 R7 2.74713 0.03305 0.02149 0.05754 0.07983 2.82696 R8 2.02287 0.00240 0.00031 0.00535 0.00565 2.02853 R9 2.02368 0.00249 0.00059 0.00527 0.00586 2.02954 R10 2.09221 -0.00499 0.00458 -0.01741 -0.01283 2.07938 R11 2.80281 -0.02464 0.07390 -0.10050 -0.02572 2.77710 R12 3.58092 0.07236 0.16882 0.10773 0.27470 3.85562 R13 2.65196 0.02761 0.01984 0.03222 0.04994 2.70191 R14 2.07812 -0.00002 -0.00044 0.00019 -0.00025 2.07788 R15 3.36746 0.00962 0.06585 -0.00999 0.05769 3.42516 R16 2.70551 -0.06529 0.00988 -0.15808 -0.14932 2.55619 R17 2.07171 -0.00521 -0.00245 -0.01091 -0.01337 2.05834 R18 2.17301 -0.03282 0.03344 -0.07888 -0.04543 2.12758 R19 3.18377 -0.00941 0.01046 -0.01930 -0.00854 3.17523 R20 3.10572 -0.10423 0.01454 -0.22178 -0.20724 2.89848 A1 2.09705 0.00395 0.00094 0.01556 0.01650 2.11355 A2 2.09978 0.00368 0.00191 0.01283 0.01474 2.11451 A3 2.08635 -0.00763 -0.00285 -0.02839 -0.03124 2.05512 A4 2.10695 0.01828 0.01047 0.04414 0.05551 2.16246 A5 2.11810 -0.00206 -0.00168 -0.00843 -0.00923 2.10887 A6 2.05813 -0.01619 -0.00879 -0.03555 -0.04683 2.01130 A7 2.10902 0.01932 0.01013 0.04822 0.05902 2.16804 A8 2.05511 -0.01928 -0.00823 -0.04734 -0.05743 1.99769 A9 2.11904 -0.00007 -0.00190 -0.00102 -0.00226 2.11679 A10 2.09552 0.00337 0.00040 0.01368 0.01406 2.10957 A11 2.10180 0.00462 0.00262 0.01618 0.01879 2.12059 A12 2.08587 -0.00799 -0.00302 -0.02987 -0.03291 2.05295 A13 2.03134 -0.00971 -0.01411 -0.02344 -0.04254 1.98880 A14 2.13439 0.01169 0.01099 0.01270 0.01115 2.14554 A15 1.31931 0.04438 -0.03371 0.17883 0.14236 1.46167 A16 2.10617 -0.00577 -0.00219 -0.01266 -0.02115 2.08502 A17 1.90371 0.00004 -0.01601 0.00165 -0.01245 1.89126 A18 1.62870 -0.01583 0.09418 -0.02661 0.06551 1.69421 A19 2.17303 0.00556 0.02474 0.00503 0.02280 2.19584 A20 2.03071 -0.00843 -0.01418 -0.01067 -0.02610 2.00461 A21 1.33227 0.04153 -0.04868 0.15810 0.10873 1.44101 A22 2.07660 0.00142 -0.01190 -0.00220 -0.01491 2.06169 A23 1.59343 -0.01591 0.08242 -0.03979 0.04000 1.63344 A24 1.87140 -0.00665 -0.00730 -0.02068 -0.02831 1.84309 A25 2.09553 -0.00205 -0.00248 -0.00898 -0.01612 2.07941 A26 2.10915 0.00051 0.00152 0.00165 0.00531 2.11446 A27 2.07850 0.00153 0.00096 0.00723 0.01034 2.08884 A28 2.03827 0.01583 -0.02184 0.04604 0.02144 2.05970 A29 2.17222 -0.01571 0.02331 -0.05235 -0.02818 2.14404 A30 2.07258 -0.00016 -0.00152 0.00563 0.00461 2.07719 A31 1.81108 -0.02479 -0.06267 -0.06311 -0.12268 1.68840 A32 1.76494 0.01176 0.17563 0.09849 0.27648 2.04141 A33 1.79241 0.00700 -0.00551 0.06969 0.08165 1.87406 A34 1.95262 0.01222 0.03724 0.03369 0.07181 2.02443 D1 -3.13719 -0.00297 0.00139 -0.01418 -0.01299 3.13301 D2 -0.00011 0.00525 0.00011 0.02879 0.02910 0.02898 D3 0.00447 -0.00311 0.00142 -0.01489 -0.01367 -0.00919 D4 3.14155 0.00511 0.00013 0.02808 0.02842 -3.11322 D5 -0.01050 -0.00043 -0.00379 -0.00560 -0.00929 -0.01979 D6 3.13557 0.00557 -0.00202 0.02803 0.02533 -3.12228 D7 3.13546 -0.00841 -0.00255 -0.04719 -0.04931 3.08615 D8 -0.00165 -0.00240 -0.00079 -0.01356 -0.01469 -0.01635 D9 -0.02865 -0.01043 -0.00995 -0.05130 -0.05989 -0.08853 D10 -3.01021 0.01689 0.04633 0.11469 0.15943 -2.85078 D11 1.79400 0.01075 -0.04265 0.03356 -0.00905 1.78495 D12 3.10855 -0.00235 -0.01118 -0.00930 -0.02103 3.08753 D13 0.12699 0.02497 0.04510 0.15669 0.19829 0.32528 D14 -1.35199 0.01883 -0.04388 0.07557 0.02981 -1.32218 D15 -3.13926 0.00300 0.00086 0.01667 0.01762 -3.12165 D16 0.00079 0.00158 0.00031 0.00637 0.00677 0.00756 D17 -0.00231 -0.00327 -0.00098 -0.01832 -0.01939 -0.02170 D18 3.13773 -0.00469 -0.00152 -0.02862 -0.03023 3.10750 D19 -0.09547 -0.02140 -0.03403 -0.12802 -0.15982 -0.25529 D20 3.12822 -0.00062 -0.00487 -0.01493 -0.01747 3.11075 D21 1.33600 -0.01312 0.02569 -0.06477 -0.03682 1.29918 D22 3.05063 -0.01542 -0.03226 -0.09432 -0.12650 2.92414 D23 -0.00887 0.00537 -0.00310 0.01877 0.01585 0.00698 D24 -1.80109 -0.00713 0.02745 -0.03107 -0.00350 -1.80458 D25 -0.15750 -0.02612 -0.05569 -0.16712 -0.22470 -0.38219 D26 3.00082 -0.02246 -0.04962 -0.11848 -0.16866 2.83216 D27 -3.13235 0.00260 0.00330 0.00665 0.00778 -3.12457 D28 0.02597 0.00626 0.00937 0.05530 0.06382 0.08979 D29 1.15211 0.01522 -0.03688 0.02694 -0.01393 1.13818 D30 -1.97276 0.01888 -0.03081 0.07559 0.04210 -1.93065 D31 1.14138 0.00432 0.00749 -0.01268 -0.00142 1.13996 D32 2.99473 0.00861 0.05259 0.07494 0.12481 3.11954 D33 3.12008 0.00576 -0.01632 0.00962 -0.00444 3.11563 D34 -1.30976 0.01005 0.02878 0.09725 0.12179 -1.18797 D35 -0.99702 -0.00781 0.01692 -0.01598 -0.00126 -0.99828 D36 0.85633 -0.00352 0.06202 0.07165 0.12497 0.98130 D37 0.06396 0.02415 0.02269 0.12772 0.15328 0.21723 D38 -3.08276 0.02064 0.02094 0.10284 0.12494 -2.95781 D39 3.12145 0.00244 -0.00719 0.01152 0.00634 3.12779 D40 -0.02526 -0.00107 -0.00895 -0.01336 -0.02199 -0.04725 D41 -1.23218 -0.01453 0.03076 -0.03698 -0.00647 -1.23865 D42 1.90429 -0.01804 0.02900 -0.06187 -0.03480 1.86948 D43 -1.11989 -0.01104 -0.02942 -0.01667 -0.04609 -1.16598 D44 1.06674 -0.00677 -0.01655 -0.02304 -0.03943 1.02731 D45 -3.10534 -0.01263 -0.00234 -0.04471 -0.04697 3.13088 D46 0.06144 0.00048 0.02151 0.02313 0.04380 0.10524 D47 -3.09588 -0.00313 0.01588 -0.02324 -0.01037 -3.10625 D48 -3.07511 0.00393 0.02323 0.04759 0.07172 -3.00340 D49 0.05075 0.00032 0.01760 0.00123 0.01755 0.06830 D50 -0.02693 0.00507 0.01045 0.01911 0.02637 -0.00056 D51 -1.85952 -0.00232 -0.16096 -0.08950 -0.25330 -2.11282 Item Value Threshold Converged? Maximum Force 0.104230 0.000450 NO RMS Force 0.020293 0.000300 NO Maximum Displacement 0.850182 0.001800 NO RMS Displacement 0.131304 0.001200 NO Predicted change in Energy=-7.207321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462930 -0.988405 0.080956 2 6 0 -1.883676 0.222773 0.071688 3 6 0 -2.633630 1.494263 0.020463 4 6 0 -3.973183 1.579464 -0.044365 5 1 0 0.162646 -0.593921 0.158697 6 1 0 -1.872525 -1.885809 0.111074 7 6 0 -0.374443 0.361955 0.065794 8 6 0 -1.775129 2.719062 -0.006889 9 1 0 -4.462455 2.533436 -0.097701 10 6 0 -0.380454 2.770261 0.303839 11 6 0 0.313716 1.614110 0.409592 12 1 0 -2.326020 3.668174 -0.075791 13 1 0 0.135144 3.722001 0.425359 14 1 0 1.403800 1.655191 0.688163 15 1 0 -3.533861 -1.093606 0.059048 16 1 0 -4.591428 0.701349 -0.056163 17 16 0 -0.641930 0.758755 -1.917600 18 8 0 -1.490858 2.195062 -1.718563 19 8 0 0.613672 1.078761 -2.738352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342600 0.000000 3 C 2.489264 1.477072 0.000000 4 C 2.981697 2.494016 1.343824 0.000000 5 H 2.656184 2.204993 3.492676 4.676529 0.000000 6 H 1.074626 2.108980 3.465888 4.055249 2.411050 7 C 2.487062 1.515648 2.527470 3.800709 1.100361 8 C 3.771750 2.499883 1.495963 2.476193 3.841646 9 H 4.053810 3.466692 2.106761 1.073450 5.589066 10 C 4.302785 2.967030 2.604857 3.800915 3.410827 11 C 3.819797 2.622695 2.975338 4.311007 2.227368 12 H 4.661227 3.476810 2.197676 2.660234 4.941042 13 H 5.390410 4.055282 3.576712 4.657194 4.324239 14 H 4.723230 3.638593 4.095432 5.427180 2.622842 15 H 1.076309 2.110954 2.740250 2.710904 3.731459 16 H 2.721134 2.752689 2.113659 1.073989 4.932049 17 S 3.219136 2.405510 2.874706 3.908941 2.605395 18 O 3.783868 2.692439 2.195737 3.056770 3.746546 19 O 4.656947 3.855618 4.281201 5.342987 3.375527 6 7 8 9 10 6 H 0.000000 7 C 2.701618 0.000000 8 C 4.607412 2.742838 0.000000 9 H 5.126505 4.631836 2.695260 0.000000 10 C 4.893100 2.420050 1.429787 4.108535 0.000000 11 C 4.137414 1.469576 2.399510 4.890227 1.352679 12 H 5.575599 3.841846 1.099564 2.419188 2.176142 13 H 5.964649 3.417437 2.200424 4.777468 1.089227 14 H 4.858602 2.285159 3.423523 5.983465 2.138843 15 H 1.841285 3.478595 4.199277 3.747304 4.993333 16 H 3.756832 4.232377 3.464843 1.837091 4.705561 17 S 3.552971 2.040306 2.962728 4.588893 3.008208 18 O 4.488514 2.791163 1.812515 3.401776 2.377805 19 O 4.805110 3.058335 3.982191 5.903913 3.619997 11 12 13 14 15 11 C 0.000000 12 H 3.379790 0.000000 13 H 2.115500 2.512245 0.000000 14 H 1.125865 4.306656 2.439315 0.000000 15 H 4.717887 4.914429 6.065134 5.686138 0.000000 16 H 5.011037 3.732896 5.629981 6.116093 2.086524 17 S 2.657200 3.833163 3.856699 3.431997 3.962530 18 O 2.850094 2.359290 3.093836 3.803003 4.260177 19 O 3.207199 4.736674 4.150273 3.563366 5.454050 16 17 18 19 16 H 0.000000 17 S 4.366552 0.000000 18 O 3.822079 1.680260 0.000000 19 O 5.867678 1.533811 2.591360 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 -1.585690 1.988879 -0.577060 2 6 0 -0.976263 0.792616 -0.565764 3 6 0 -1.507140 -0.395839 0.132439 4 6 0 -2.643655 -0.406184 0.849439 5 1 0 0.710445 1.476825 -1.810298 6 1 0 -1.154587 2.826560 -1.094033 7 6 0 0.360572 0.595411 -1.252183 8 6 0 -0.643273 -1.612718 0.028293 9 1 0 -2.970549 -1.297349 1.350699 10 6 0 0.435803 -1.796436 -0.891562 11 6 0 0.901169 -0.730627 -1.582378 12 1 0 -1.017178 -2.492802 0.571145 13 1 0 0.906515 -2.770182 -1.020659 14 1 0 1.727719 -0.883895 -2.331309 15 1 0 -2.522424 2.141370 -0.069402 16 1 0 -3.250500 0.473970 0.952002 17 16 0 1.099384 0.702132 0.646663 18 8 0 0.376214 -0.702484 1.218812 19 8 0 2.615196 0.537583 0.813426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5076448 1.0293820 0.9120471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9663356361 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996719 0.039057 -0.058124 0.040579 Ang= 9.28 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) = 0.397280809500E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0012 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 0.005431121 0.009242411 0.000228678 2 6 0.014335370 -0.003411570 0.022439610 3 6 -0.002302802 0.001986037 0.024109523 4 6 0.012346966 0.000583506 0.002103322 5 1 0.000798003 0.006249586 0.005073413 6 1 -0.003353378 -0.005437701 0.000870406 7 6 0.002060058 0.015862897 -0.030687713 8 6 0.000485348 -0.013922878 -0.065896544 9 1 -0.006729256 0.000931464 -0.000008363 10 6 0.000371058 0.006176468 0.021533593 11 6 0.003512376 -0.028104935 0.007886603 12 1 0.002496467 -0.001036090 -0.004249414 13 1 -0.004381827 0.002982684 -0.000557933 14 1 -0.016696629 -0.008981152 -0.006769791 15 1 -0.001664648 -0.005529504 -0.000241329 16 1 -0.005762898 0.000087350 -0.001203959 17 16 0.036646564 0.051277762 -0.039423209 18 8 0.010200237 -0.011241512 0.022015166 19 8 -0.047792129 -0.017714823 0.042777940 ------------------------------------------------------------------- Cartesian Forces: Max 0.065896544 RMS 0.018747447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065710098 RMS 0.009843177 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= -7.65D-02 DEPred=-7.21D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 8.4853D-01 2.5402D+00 Trust test= 1.06D+00 RLast= 8.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01710 0.01798 0.01798 0.01802 0.01802 Eigenvalues --- 0.01809 0.01817 0.02179 0.02333 0.02401 Eigenvalues --- 0.02887 0.04327 0.04582 0.04777 0.06323 Eigenvalues --- 0.09084 0.10995 0.13183 0.13934 0.15686 Eigenvalues --- 0.15932 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16248 0.17993 0.19591 0.21886 0.22236 Eigenvalues --- 0.24967 0.25075 0.30438 0.33630 0.33684 Eigenvalues --- 0.33692 0.33748 0.34260 0.37230 0.37230 Eigenvalues --- 0.37230 0.37249 0.38265 0.40094 0.42111 Eigenvalues --- 0.42182 0.42372 0.45224 0.46845 0.50895 Eigenvalues --- 0.66454 RFO step: Lambda=-3.90511262D-02 EMin= 1.70980894D-02 Quartic linear search produced a step of 0.27186. Iteration 1 RMS(Cart)= 0.07306527 RMS(Int)= 0.00458235 Iteration 2 RMS(Cart)= 0.00455846 RMS(Int)= 0.00258332 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00258326 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00258326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53715 0.00138 -0.02532 0.02326 -0.00206 2.53509 R2 2.03075 0.00272 0.00189 0.00626 0.00815 2.03890 R3 2.03393 0.00220 0.00230 0.00449 0.00679 2.04072 R4 2.79126 0.00100 0.01969 -0.00539 0.01658 2.80784 R5 2.86416 -0.01211 0.02091 -0.04381 -0.02200 2.84216 R6 2.53946 0.00020 -0.02357 0.01783 -0.00574 2.53372 R7 2.82696 -0.00231 0.02170 -0.01238 0.01029 2.83725 R8 2.02853 0.00390 0.00154 0.01000 0.01154 2.04006 R9 2.02954 0.00326 0.00159 0.00818 0.00977 2.03931 R10 2.07938 -0.00461 -0.00349 -0.00928 -0.01277 2.06661 R11 2.77710 -0.03008 -0.00699 -0.04209 -0.04832 2.72878 R12 3.85562 -0.00033 0.07468 -0.03866 0.03543 3.89105 R13 2.70191 0.00175 0.01358 0.00200 0.01541 2.71732 R14 2.07788 -0.00188 -0.00007 -0.00614 -0.00621 2.07166 R15 3.42516 -0.02464 0.01568 -0.12888 -0.11431 3.31085 R16 2.55619 0.00841 -0.04059 0.07337 0.03343 2.58963 R17 2.05834 0.00047 -0.00363 0.00436 0.00073 2.05907 R18 2.12758 -0.01817 -0.01235 -0.03761 -0.04997 2.07761 R19 3.17523 -0.02439 -0.00232 -0.07998 -0.08524 3.08999 R20 2.89848 -0.06571 -0.05634 -0.09452 -0.15086 2.74762 A1 2.11355 0.00421 0.00449 0.02070 0.02517 2.13872 A2 2.11451 0.00332 0.00401 0.01670 0.02070 2.13521 A3 2.05512 -0.00753 -0.00849 -0.03741 -0.04591 2.00921 A4 2.16246 0.00033 0.01509 -0.00454 0.01205 2.17451 A5 2.10887 -0.00119 -0.00251 0.00183 0.00077 2.10964 A6 2.01130 0.00072 -0.01273 0.00153 -0.01524 1.99606 A7 2.16804 0.00206 0.01605 -0.00713 0.01053 2.17857 A8 1.99769 -0.00203 -0.01561 0.00993 -0.00971 1.98797 A9 2.11679 -0.00018 -0.00061 -0.00408 -0.00332 2.11346 A10 2.10957 0.00425 0.00382 0.02138 0.02519 2.13477 A11 2.12059 0.00276 0.00511 0.01238 0.01748 2.13807 A12 2.05295 -0.00702 -0.00895 -0.03380 -0.04276 2.01020 A13 1.98880 -0.00186 -0.01156 0.00033 -0.01685 1.97195 A14 2.14554 0.00261 0.00303 -0.01986 -0.03100 2.11454 A15 1.46167 0.01241 0.03870 0.06008 0.10029 1.56196 A16 2.08502 -0.00401 -0.00575 -0.02561 -0.03558 2.04944 A17 1.89126 0.00698 -0.00339 0.04051 0.03634 1.92761 A18 1.69421 -0.00880 0.01781 0.01983 0.04056 1.73477 A19 2.19584 -0.00585 0.00620 -0.04428 -0.05077 2.14506 A20 2.00461 0.00259 -0.00709 0.01693 0.00867 2.01328 A21 1.44101 0.01695 0.02956 0.08621 0.11876 1.55977 A22 2.06169 0.00135 -0.00405 0.00186 -0.00391 2.05778 A23 1.63344 -0.00565 0.01088 0.05280 0.06781 1.70125 A24 1.84309 -0.00349 -0.00770 -0.03573 -0.04578 1.79731 A25 2.07941 -0.00439 -0.00438 -0.01228 -0.02194 2.05747 A26 2.11446 -0.00330 0.00144 -0.02671 -0.02369 2.09077 A27 2.08884 0.00755 0.00281 0.03730 0.04174 2.13058 A28 2.05970 0.00314 0.00583 -0.00895 -0.00695 2.05275 A29 2.14404 -0.01049 -0.00766 -0.03860 -0.04459 2.09945 A30 2.07719 0.00714 0.00125 0.04630 0.04888 2.12607 A31 1.68840 0.00304 -0.03335 0.03674 0.00187 1.69027 A32 2.04141 -0.01494 0.07516 -0.09090 -0.01555 2.02586 A33 1.87406 0.00597 0.02220 0.01803 0.04313 1.91720 A34 2.02443 0.00363 0.01952 -0.00254 0.01493 2.03935 D1 3.13301 -0.00160 -0.00353 -0.00681 -0.00995 3.12306 D2 0.02898 0.00307 0.00791 0.03263 0.04015 0.06913 D3 -0.00919 -0.00206 -0.00372 -0.01638 -0.01971 -0.02890 D4 -3.11322 0.00260 0.00773 0.02306 0.03040 -3.08283 D5 -0.01979 0.00131 -0.00252 0.00330 0.00112 -0.01867 D6 -3.12228 0.00564 0.00689 0.04069 0.04719 -3.07509 D7 3.08615 -0.00316 -0.01341 -0.03413 -0.04581 3.04034 D8 -0.01635 0.00117 -0.00399 0.00327 0.00026 -0.01608 D9 -0.08853 -0.00290 -0.01628 -0.02767 -0.04341 -0.13195 D10 -2.85078 0.00735 0.04334 0.10597 0.14886 -2.70192 D11 1.78495 0.01004 -0.00246 0.04259 0.03903 1.82398 D12 3.08753 0.00138 -0.00572 0.00865 0.00133 3.08885 D13 0.32528 0.01163 0.05391 0.14228 0.19360 0.51888 D14 -1.32218 0.01433 0.00811 0.07890 0.08377 -1.23841 D15 -3.12165 0.00200 0.00479 0.01319 0.01783 -3.10382 D16 0.00756 0.00156 0.00184 0.00886 0.01055 0.01811 D17 -0.02170 -0.00265 -0.00527 -0.02635 -0.03147 -0.05317 D18 3.10750 -0.00309 -0.00822 -0.03068 -0.03875 3.06876 D19 -0.25529 -0.01225 -0.04345 -0.15828 -0.19772 -0.45300 D20 3.11075 -0.00252 -0.00475 -0.02541 -0.02803 3.08271 D21 1.29918 -0.00617 -0.01001 -0.02403 -0.03304 1.26614 D22 2.92414 -0.00812 -0.03439 -0.12202 -0.15390 2.77023 D23 0.00698 0.00161 0.00431 0.01086 0.01578 0.02276 D24 -1.80458 -0.00203 -0.00095 0.01223 0.01077 -1.79381 D25 -0.38219 -0.01107 -0.06109 -0.13448 -0.19416 -0.57635 D26 2.83216 -0.00799 -0.04585 -0.11639 -0.16250 2.66966 D27 -3.12457 -0.00083 0.00212 0.00077 0.00235 -3.12222 D28 0.08979 0.00225 0.01735 0.01886 0.03400 0.12379 D29 1.13818 -0.00165 -0.00379 -0.05176 -0.05405 1.08413 D30 -1.93065 0.00143 0.01145 -0.03368 -0.02239 -1.95304 D31 1.13996 -0.00099 -0.00039 -0.00858 -0.01094 1.12902 D32 3.11954 0.00265 0.03393 0.00312 0.03524 -3.12840 D33 3.11563 0.00111 -0.00121 0.01158 0.01043 3.12606 D34 -1.18797 0.00475 0.03311 0.02328 0.05660 -1.13136 D35 -0.99828 -0.00502 -0.00034 0.00783 0.00621 -0.99207 D36 0.98130 -0.00138 0.03397 0.01952 0.05239 1.03369 D37 0.21723 0.01422 0.04167 0.17282 0.21186 0.42910 D38 -2.95781 0.00950 0.03397 0.11489 0.14709 -2.81073 D39 3.12779 0.00431 0.00172 0.03751 0.03937 -3.11602 D40 -0.04725 -0.00041 -0.00598 -0.02042 -0.02540 -0.07266 D41 -1.23865 -0.00274 -0.00176 0.02763 0.02526 -1.21339 D42 1.86948 -0.00746 -0.00946 -0.03030 -0.03952 1.82997 D43 -1.16598 0.00578 -0.01253 0.04458 0.02989 -1.13609 D44 1.02731 0.00025 -0.01072 -0.00761 -0.01447 1.01284 D45 3.13088 -0.00118 -0.01277 0.00496 -0.00672 3.12416 D46 0.10524 -0.00241 0.01191 -0.02291 -0.01267 0.09257 D47 -3.10625 -0.00612 -0.00282 -0.04382 -0.04888 3.12805 D48 -3.00340 0.00245 0.01950 0.03539 0.05499 -2.94841 D49 0.06830 -0.00127 0.00477 0.01448 0.01877 0.08707 D50 -0.00056 -0.00069 0.00717 -0.00683 -0.00024 -0.00080 D51 -2.11282 0.01244 -0.06886 0.07102 0.00143 -2.11139 Item Value Threshold Converged? Maximum Force 0.065710 0.000450 NO RMS Force 0.009843 0.000300 NO Maximum Displacement 0.283355 0.001800 NO RMS Displacement 0.074711 0.001200 NO Predicted change in Energy=-2.637046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438446 -0.999992 0.138050 2 6 0 -1.875641 0.216647 0.086186 3 6 0 -2.632078 1.493946 0.022584 4 6 0 -3.968895 1.591219 -0.011513 5 1 0 0.153389 -0.574242 0.078103 6 1 0 -1.856322 -1.907968 0.166685 7 6 0 -0.383826 0.372833 -0.023974 8 6 0 -1.762364 2.709644 -0.118470 9 1 0 -4.476547 2.540560 -0.092024 10 6 0 -0.400094 2.752937 0.339814 11 6 0 0.278879 1.567206 0.444485 12 1 0 -2.298002 3.660122 -0.225737 13 1 0 0.086189 3.714410 0.502157 14 1 0 1.326373 1.526431 0.775886 15 1 0 -3.508836 -1.140702 0.163612 16 1 0 -4.614221 0.726902 0.021557 17 16 0 -0.600559 0.866179 -2.011270 18 8 0 -1.430292 2.255691 -1.777764 19 8 0 0.627749 1.141053 -2.739117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341511 0.000000 3 C 2.504107 1.485845 0.000000 4 C 3.013141 2.506133 1.340785 0.000000 5 H 2.627254 2.177736 3.469771 4.657303 0.000000 6 H 1.078939 2.126228 3.492218 4.091336 2.413630 7 C 2.476361 1.504008 2.512708 3.786468 1.093604 8 C 3.779456 2.503947 1.501406 2.476104 3.806922 9 H 4.091735 3.492426 2.123817 1.079556 5.582763 10 C 4.275520 2.945222 2.582140 3.769531 3.383040 11 C 3.750769 2.567946 2.942284 4.272247 2.176186 12 H 4.676402 3.483275 2.205808 2.667983 4.902191 13 H 5.360219 4.031892 3.542517 4.606029 4.310091 14 H 4.578593 3.527622 4.029622 5.353882 2.505119 15 H 1.079902 2.125022 2.780281 2.775918 3.706761 16 H 2.780239 2.786460 2.125382 1.079159 4.942295 17 S 3.388215 2.539103 2.942401 3.983766 2.647400 18 O 3.909756 2.798275 2.294732 3.163173 3.736417 19 O 4.718444 3.886363 4.286956 5.363916 3.332264 6 7 8 9 10 6 H 0.000000 7 C 2.721516 0.000000 8 C 4.627362 2.714771 0.000000 9 H 5.169324 4.631850 2.719573 0.000000 10 C 4.886166 2.407801 1.437942 4.104761 0.000000 11 C 4.088165 1.444008 2.405983 4.883578 1.370371 12 H 5.599349 3.809337 1.096277 2.453030 2.178276 13 H 5.957938 3.415241 2.193600 4.748635 1.089613 14 H 4.721840 2.212543 3.426392 5.954461 2.162213 15 H 1.821952 3.477307 4.237322 3.814906 4.985555 16 H 3.817016 4.245431 3.476199 1.822418 4.686681 17 S 3.743838 2.059055 2.886320 4.637924 3.021198 18 O 4.615024 2.777773 1.752027 3.493213 2.406802 19 O 4.889869 2.997573 3.878260 5.917732 3.624147 11 12 13 14 15 11 C 0.000000 12 H 3.386711 0.000000 13 H 2.156604 2.493420 0.000000 14 H 1.099424 4.323422 2.529869 0.000000 15 H 4.664595 4.966450 6.050697 5.555873 0.000000 16 H 4.982711 3.745638 5.590173 6.041433 2.174857 17 S 2.701033 3.724991 3.860228 3.452135 4.149188 18 O 2.886809 2.265863 3.102518 3.827813 4.429986 19 O 3.230888 4.606822 4.173884 3.604419 5.544689 16 17 18 19 16 H 0.000000 17 S 4.501252 0.000000 18 O 3.963856 1.635153 0.000000 19 O 5.938946 1.453979 2.530247 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 -1.686393 2.013798 -0.398793 2 6 0 -1.044087 0.838782 -0.478976 3 6 0 -1.514734 -0.424203 0.146402 4 6 0 -2.627211 -0.544647 0.885044 5 1 0 0.603197 1.665112 -1.639220 6 1 0 -1.305496 2.915552 -0.852519 7 6 0 0.302389 0.738906 -1.141597 8 6 0 -0.565219 -1.575459 -0.018676 9 1 0 -2.913526 -1.476215 1.349419 10 6 0 0.368578 -1.667754 -1.108256 11 6 0 0.762415 -0.503915 -1.715124 12 1 0 -0.861659 -2.504060 0.482970 13 1 0 0.808025 -2.631335 -1.364488 14 1 0 1.482875 -0.498294 -2.545568 15 1 0 -2.628455 2.123103 0.117695 16 1 0 -3.291075 0.285119 1.073075 17 16 0 1.184745 0.599904 0.713621 18 8 0 0.512727 -0.827720 1.142580 19 8 0 2.634244 0.486408 0.724989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5165285 1.0035240 0.9067498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7868252855 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998438 -0.050397 -0.023152 -0.006739 Ang= -6.41 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) = 0.775518428844E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000815846 0.006107084 0.001090335 2 6 0.007435576 0.000858155 0.006754790 3 6 0.000626956 -0.000653403 0.012569996 4 6 0.006789170 -0.000502802 0.001085289 5 1 0.002969698 0.000609009 0.000139504 6 1 -0.002042447 -0.001393335 0.000418665 7 6 -0.006414352 0.001827301 -0.021408573 8 6 0.004343717 -0.014492057 -0.055839106 9 1 -0.002574855 -0.000370037 0.000412654 10 6 0.008832214 -0.007731101 0.014157582 11 6 -0.005274521 0.006232455 0.001447326 12 1 0.001213264 -0.000006105 -0.003878800 13 1 -0.002458414 -0.001445159 0.001600906 14 1 -0.005381428 -0.001451940 -0.002848592 15 1 0.000361330 -0.002501750 0.000423463 16 1 -0.002356211 0.000539355 0.000292767 17 16 -0.004118995 0.020141796 0.000198934 18 8 -0.003098381 0.000657749 0.032686233 19 8 0.000331832 -0.006425215 0.010696626 ------------------------------------------------------------------- Cartesian Forces: Max 0.055839106 RMS 0.010564825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033122339 RMS 0.005237521 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= -3.20D-02 DEPred=-2.64D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9128D+00 Trust test= 1.21D+00 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01692 0.01790 0.01798 0.01799 0.01803 Eigenvalues --- 0.01806 0.01822 0.02176 0.02310 0.02465 Eigenvalues --- 0.02866 0.03368 0.04663 0.04997 0.06173 Eigenvalues --- 0.08553 0.10661 0.13257 0.13481 0.15313 Eigenvalues --- 0.15670 0.15904 0.15999 0.16000 0.16004 Eigenvalues --- 0.16056 0.17495 0.19007 0.20666 0.22166 Eigenvalues --- 0.24838 0.25160 0.31864 0.33580 0.33658 Eigenvalues --- 0.33698 0.33962 0.35602 0.37230 0.37230 Eigenvalues --- 0.37233 0.37245 0.38075 0.39908 0.42176 Eigenvalues --- 0.42274 0.43579 0.45220 0.47611 0.52625 Eigenvalues --- 0.64243 RFO step: Lambda=-1.77458611D-02 EMin= 1.69179558D-02 Quartic linear search produced a step of 0.68233. Iteration 1 RMS(Cart)= 0.09516738 RMS(Int)= 0.01214211 Iteration 2 RMS(Cart)= 0.01173851 RMS(Int)= 0.00483661 Iteration 3 RMS(Cart)= 0.00017403 RMS(Int)= 0.00483521 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00483521 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00483521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53509 -0.00157 -0.00140 -0.00360 -0.00500 2.53008 R2 2.03890 0.00008 0.00556 -0.00296 0.00260 2.04150 R3 2.04072 -0.00002 0.00463 -0.00284 0.00180 2.04251 R4 2.80784 -0.00532 0.01131 -0.01613 -0.00016 2.80768 R5 2.84216 -0.00757 -0.01501 -0.01411 -0.02740 2.81476 R6 2.53372 -0.00192 -0.00392 -0.00472 -0.00864 2.52507 R7 2.83725 -0.00229 0.00702 -0.00285 0.00610 2.84335 R8 2.04006 0.00085 0.00787 -0.00103 0.00684 2.04690 R9 2.03931 0.00099 0.00667 0.00023 0.00690 2.04621 R10 2.06661 0.00094 -0.00871 0.01178 0.00307 2.06968 R11 2.72878 -0.00544 -0.03297 0.01793 -0.01363 2.71515 R12 3.89105 -0.01092 0.02418 -0.05489 -0.03233 3.85872 R13 2.71732 0.00399 0.01052 0.01106 0.02200 2.73932 R14 2.07166 -0.00022 -0.00424 0.00123 -0.00301 2.06866 R15 3.31085 -0.03312 -0.07800 -0.18780 -0.26822 3.04263 R16 2.58963 -0.01176 0.02281 -0.03372 -0.00885 2.58077 R17 2.05907 -0.00213 0.00050 -0.00971 -0.00921 2.04986 R18 2.07761 -0.00593 -0.03409 -0.00428 -0.03837 2.03924 R19 3.08999 -0.00911 -0.05816 -0.01979 -0.08464 3.00535 R20 2.74762 -0.00629 -0.10294 0.05272 -0.05022 2.69740 A1 2.13872 0.00165 0.01718 0.00275 0.01986 2.15858 A2 2.13521 0.00177 0.01412 0.00697 0.02102 2.15623 A3 2.00921 -0.00342 -0.03133 -0.00984 -0.04123 1.96798 A4 2.17451 -0.00269 0.00822 -0.01266 -0.00040 2.17410 A5 2.10964 0.00238 0.00052 0.01870 0.02293 2.13256 A6 1.99606 0.00020 -0.01040 -0.00512 -0.02384 1.97223 A7 2.17857 -0.00078 0.00719 -0.00800 0.00319 2.18177 A8 1.98797 -0.00033 -0.00663 0.00293 -0.01185 1.97612 A9 2.11346 0.00097 -0.00227 0.00533 0.00639 2.11985 A10 2.13477 0.00185 0.01719 0.00447 0.02151 2.15628 A11 2.13807 0.00132 0.01192 0.00482 0.01660 2.15467 A12 2.01020 -0.00316 -0.02918 -0.00870 -0.03802 1.97217 A13 1.97195 -0.00016 -0.01150 0.01477 -0.00319 1.96877 A14 2.11454 -0.00167 -0.02115 -0.02674 -0.06730 2.04724 A15 1.56196 0.00644 0.06843 0.04083 0.11297 1.67493 A16 2.04944 -0.00026 -0.02427 -0.00743 -0.03524 2.01420 A17 1.92761 0.00338 0.02480 0.00568 0.02555 1.95316 A18 1.73477 -0.00569 0.02767 -0.01199 0.02432 1.75909 A19 2.14506 -0.00543 -0.03464 -0.03920 -0.09668 2.04839 A20 2.01328 0.00196 0.00591 0.00636 0.00897 2.02225 A21 1.55977 0.00990 0.08103 0.05888 0.14757 1.70734 A22 2.05778 0.00120 -0.00267 0.00136 -0.00549 2.05229 A23 1.70125 -0.00143 0.04627 0.04239 0.10006 1.80131 A24 1.79731 -0.00299 -0.03124 -0.02495 -0.06137 1.73594 A25 2.05747 -0.00065 -0.01497 -0.00173 -0.02602 2.03145 A26 2.09077 -0.00082 -0.01616 0.00615 -0.00725 2.08352 A27 2.13058 0.00124 0.02848 -0.00598 0.02597 2.15656 A28 2.05275 0.00188 -0.00474 -0.00050 -0.01228 2.04047 A29 2.09945 -0.00258 -0.03043 0.00999 -0.01693 2.08251 A30 2.12607 0.00057 0.03335 -0.00960 0.02696 2.15303 A31 1.69027 0.00068 0.00128 0.01198 0.00821 1.69848 A32 2.02586 -0.01353 -0.01061 -0.09723 -0.10697 1.91888 A33 1.91720 0.00640 0.02943 0.03649 0.06997 1.98716 A34 2.03935 0.00295 0.01018 0.00496 0.01092 2.05028 D1 3.12306 -0.00057 -0.00679 0.00721 0.00147 3.12452 D2 0.06913 0.00114 0.02739 -0.00607 0.02028 0.08941 D3 -0.02890 -0.00114 -0.01345 -0.00805 -0.02044 -0.04934 D4 -3.08283 0.00057 0.02074 -0.02132 -0.00163 -3.08446 D5 -0.01867 0.00085 0.00077 0.00501 0.00609 -0.01257 D6 -3.07509 0.00275 0.03220 0.00127 0.03193 -3.04316 D7 3.04034 -0.00066 -0.03126 0.01863 -0.00919 3.03115 D8 -0.01608 0.00124 0.00018 0.01489 0.01665 0.00057 D9 -0.13195 0.00007 -0.02962 0.03419 0.00399 -0.12795 D10 -2.70192 0.00378 0.10157 0.06953 0.16908 -2.53283 D11 1.82398 0.00668 0.02663 0.06136 0.08663 1.91060 D12 3.08885 0.00177 0.00091 0.02271 0.02000 3.10886 D13 0.51888 0.00548 0.13210 0.05805 0.18509 0.70398 D14 -1.23841 0.00838 0.05716 0.04988 0.10264 -1.13577 D15 -3.10382 0.00065 0.01216 -0.01280 -0.00120 -3.10502 D16 0.01811 0.00139 0.00720 0.02503 0.03166 0.04977 D17 -0.05317 -0.00145 -0.02147 -0.00898 -0.02988 -0.08306 D18 3.06876 -0.00070 -0.02644 0.02884 0.00297 3.07173 D19 -0.45300 -0.00756 -0.13491 -0.10082 -0.22661 -0.67961 D20 3.08271 -0.00159 -0.01913 -0.01358 -0.02984 3.05288 D21 1.26614 -0.00328 -0.02254 -0.01513 -0.03782 1.22833 D22 2.77023 -0.00565 -0.10501 -0.10368 -0.20167 2.56856 D23 0.02276 0.00033 0.01077 -0.01645 -0.00490 0.01786 D24 -1.79381 -0.00136 0.00735 -0.01799 -0.01288 -1.80669 D25 -0.57635 -0.00530 -0.13248 -0.05275 -0.18004 -0.75639 D26 2.66966 -0.00396 -0.11088 -0.05096 -0.16041 2.50925 D27 -3.12222 -0.00143 0.00160 -0.02237 -0.02025 3.14071 D28 0.12379 -0.00010 0.02320 -0.02058 -0.00063 0.12316 D29 1.08413 -0.00154 -0.03688 -0.01755 -0.05055 1.03358 D30 -1.95304 -0.00021 -0.01528 -0.01576 -0.03093 -1.98397 D31 1.12902 -0.00183 -0.00746 -0.02470 -0.03843 1.09059 D32 -3.12840 0.00105 0.02405 -0.01089 0.00766 -3.12074 D33 3.12606 0.00114 0.00711 0.00869 0.01559 -3.14153 D34 -1.13136 0.00402 0.03862 0.02250 0.06169 -1.06967 D35 -0.99207 -0.00083 0.00424 -0.00410 0.00054 -0.99153 D36 1.03369 0.00205 0.03575 0.00971 0.04664 1.08033 D37 0.42910 0.00881 0.14456 0.11236 0.24747 0.67657 D38 -2.81073 0.00624 0.10036 0.09463 0.18809 -2.62263 D39 -3.11602 0.00280 0.02687 0.02378 0.04985 -3.06617 D40 -0.07266 0.00023 -0.01733 0.00605 -0.00953 -0.08219 D41 -1.21339 -0.00120 0.01724 0.02053 0.03653 -1.17687 D42 1.82997 -0.00377 -0.02696 0.00279 -0.02285 1.80712 D43 -1.13609 0.00394 0.02040 0.00443 0.01943 -1.11666 D44 1.01284 -0.00017 -0.00988 -0.02333 -0.02491 0.98793 D45 3.12416 -0.00026 -0.00459 -0.01441 -0.01698 3.10717 D46 0.09257 -0.00262 -0.00865 -0.03409 -0.04594 0.04663 D47 3.12805 -0.00417 -0.03336 -0.03465 -0.06935 3.05870 D48 -2.94841 0.00014 0.03752 -0.01665 0.01833 -2.93008 D49 0.08707 -0.00142 0.01281 -0.01721 -0.00508 0.08199 D50 -0.00080 -0.00028 -0.00016 0.01964 0.01816 0.01736 D51 -2.11139 0.01228 0.00097 0.10976 0.11036 -2.00103 Item Value Threshold Converged? Maximum Force 0.033122 0.000450 NO RMS Force 0.005238 0.000300 NO Maximum Displacement 0.390683 0.001800 NO RMS Displacement 0.099798 0.001200 NO Predicted change in Energy=-1.872076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433373 -1.000577 0.197359 2 6 0 -1.868235 0.206222 0.067713 3 6 0 -2.619989 1.485729 -0.004522 4 6 0 -3.950999 1.596135 0.036547 5 1 0 0.150167 -0.562445 -0.065750 6 1 0 -1.873249 -1.923644 0.233192 7 6 0 -0.405042 0.377668 -0.152082 8 6 0 -1.741667 2.674925 -0.284329 9 1 0 -4.476363 2.539327 -0.050912 10 6 0 -0.443413 2.710571 0.359534 11 6 0 0.222186 1.521505 0.450085 12 1 0 -2.260391 3.627455 -0.432477 13 1 0 0.004474 3.668459 0.601422 14 1 0 1.224562 1.430701 0.839304 15 1 0 -3.497865 -1.152972 0.306322 16 1 0 -4.616018 0.752512 0.172649 17 16 0 -0.553162 0.999699 -2.091332 18 8 0 -1.383647 2.327594 -1.815205 19 8 0 0.748484 1.234013 -2.628267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338863 0.000000 3 C 2.501460 1.485762 0.000000 4 C 3.011970 2.504143 1.336212 0.000000 5 H 2.633604 2.163934 3.445655 4.635677 0.000000 6 H 1.080313 2.136291 3.498279 4.092011 2.456917 7 C 2.477054 1.489509 2.481041 3.754204 1.095228 8 C 3.770914 2.496887 1.504636 2.479495 3.755979 9 H 4.094676 3.501397 2.135028 1.083175 5.570098 10 C 4.214127 2.896039 2.523937 3.694515 3.353482 11 C 3.671071 2.499207 2.878525 4.194288 2.148051 12 H 4.673895 3.479772 2.213469 2.684101 4.847736 13 H 5.282638 3.972275 3.466884 4.501041 4.285662 14 H 4.438884 3.414688 3.936450 5.240058 2.438458 15 H 1.080852 2.135424 2.798220 2.799232 3.714203 16 H 2.799619 2.803525 2.133806 1.082808 4.949997 17 S 3.574130 2.649622 2.977042 4.053258 2.652914 18 O 4.028531 2.877572 2.348585 3.248894 3.710189 19 O 4.806430 3.895110 4.277150 5.414564 3.186180 6 7 8 9 10 6 H 0.000000 7 C 2.756829 0.000000 8 C 4.629469 2.661098 0.000000 9 H 5.174459 4.610711 2.747987 0.000000 10 C 4.851427 2.388652 1.449584 4.057397 0.000000 11 C 4.038185 1.436796 2.393003 4.833562 1.365687 12 H 5.604257 3.752606 1.094685 2.498029 2.183887 13 H 5.910419 3.400702 2.195603 4.666731 1.084740 14 H 4.606021 2.178837 3.407221 5.875549 2.156476 15 H 1.799628 3.481170 4.252751 3.836424 4.925391 16 H 3.832526 4.240079 3.488035 1.806154 4.612976 17 S 3.961310 2.041949 2.735724 4.682443 2.990965 18 O 4.744330 2.743329 1.610093 3.566854 2.400041 19 O 5.003223 2.862769 3.710947 5.970396 3.539463 11 12 13 14 15 11 C 0.000000 12 H 3.373000 0.000000 13 H 2.163265 2.490028 0.000000 14 H 1.079117 4.311386 2.559837 0.000000 15 H 4.583915 4.992960 5.966545 5.409321 0.000000 16 H 4.906784 3.765694 5.480468 5.917494 2.213369 17 S 2.707812 3.545635 3.831992 3.454662 4.365090 18 O 2.891370 2.090515 3.092714 3.828000 4.591855 19 O 3.136223 4.427571 4.112295 3.505622 5.686914 16 17 18 19 16 H 0.000000 17 S 4.657629 0.000000 18 O 4.108609 1.590363 0.000000 19 O 6.070820 1.427405 2.530409 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 -1.840464 1.989579 -0.108626 2 6 0 -1.108109 0.888399 -0.317460 3 6 0 -1.496982 -0.477779 0.118230 4 6 0 -2.615505 -0.780892 0.783430 5 1 0 0.530000 1.946522 -1.255323 6 1 0 -1.536508 2.978855 -0.418499 7 6 0 0.259281 0.944614 -0.905442 8 6 0 -0.426611 -1.506196 -0.127927 9 1 0 -2.860155 -1.781471 1.118474 10 6 0 0.329310 -1.399307 -1.360182 11 6 0 0.650794 -0.136060 -1.767558 12 1 0 -0.632470 -2.510845 0.255004 13 1 0 0.729655 -2.297287 -1.818459 14 1 0 1.272131 0.070738 -2.625269 15 1 0 -2.812993 1.979514 0.362888 16 1 0 -3.377302 -0.053040 1.033171 17 16 0 1.248387 0.443272 0.809166 18 8 0 0.619011 -1.006063 0.989633 19 8 0 2.656384 0.436124 0.574687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5788964 0.9907147 0.9000208 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1389578542 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996293 -0.082655 -0.017603 -0.016100 Ang= -9.87 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) = -0.145233576380E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9996 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 -0.000871060 0.000945138 0.002930484 2 6 -0.002862445 -0.000250715 -0.001737416 3 6 -0.004541788 -0.003259086 0.003206464 4 6 -0.000709710 0.000294630 0.003142456 5 1 0.002966098 -0.001385010 -0.003691401 6 1 -0.000089553 0.000540360 -0.000411666 7 6 -0.006264875 -0.011738267 -0.020336791 8 6 -0.001667994 -0.003933565 -0.043134636 9 1 0.000470736 -0.000765075 -0.000229051 10 6 0.017800662 -0.006171293 0.008606528 11 6 -0.001513059 0.023211200 0.002184074 12 1 -0.001958440 0.003487149 0.000640225 13 1 -0.001448067 -0.000922288 0.003928225 14 1 0.004031019 0.000383354 0.002554881 15 1 0.000520172 0.000119646 0.000089621 16 1 0.000313679 0.000422031 0.000222130 17 16 -0.008024599 -0.020009998 0.012548693 18 8 -0.017692676 0.019318885 0.032678274 19 8 0.021541902 -0.000287098 -0.003191095 ------------------------------------------------------------------- Cartesian Forces: Max 0.043134636 RMS 0.010639651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026644164 RMS 0.005282959 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= -2.23D-02 DEPred=-1.87D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 2.4000D+00 2.2205D+00 Trust test= 1.19D+00 RLast= 7.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01666 0.01696 0.01798 0.01801 0.01804 Eigenvalues --- 0.01811 0.01826 0.02126 0.02228 0.02566 Eigenvalues --- 0.02768 0.03133 0.05181 0.05494 0.06298 Eigenvalues --- 0.07962 0.09961 0.12443 0.13000 0.14750 Eigenvalues --- 0.15535 0.15660 0.15907 0.15997 0.16000 Eigenvalues --- 0.16002 0.16586 0.17752 0.19672 0.21741 Eigenvalues --- 0.24750 0.25037 0.31160 0.33657 0.33694 Eigenvalues --- 0.33726 0.34072 0.37218 0.37230 0.37230 Eigenvalues --- 0.37241 0.37606 0.38272 0.40935 0.42191 Eigenvalues --- 0.42287 0.43688 0.44833 0.47945 0.51718 Eigenvalues --- 0.74111 RFO step: Lambda=-1.21228643D-02 EMin= 1.66597324D-02 Quartic linear search produced a step of 0.40943. Iteration 1 RMS(Cart)= 0.07941006 RMS(Int)= 0.00768375 Iteration 2 RMS(Cart)= 0.00818908 RMS(Int)= 0.00294870 Iteration 3 RMS(Cart)= 0.00004093 RMS(Int)= 0.00294852 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00294852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53008 -0.00101 -0.00205 0.00305 0.00100 2.53109 R2 2.04150 -0.00052 0.00106 -0.00081 0.00025 2.04175 R3 2.04251 -0.00052 0.00073 -0.00108 -0.00034 2.04217 R4 2.80768 0.00053 -0.00006 0.00345 0.00609 2.81377 R5 2.81476 0.00434 -0.01122 0.00860 -0.00156 2.81320 R6 2.52507 0.00002 -0.00354 0.00500 0.00146 2.52654 R7 2.84335 0.00570 0.00250 0.01622 0.01973 2.86307 R8 2.04690 -0.00088 0.00280 -0.00172 0.00108 2.04799 R9 2.04621 -0.00049 0.00282 -0.00080 0.00203 2.04824 R10 2.06968 0.00240 0.00126 0.00727 0.00853 2.07821 R11 2.71515 0.01808 -0.00558 0.04260 0.03773 2.75288 R12 3.85872 -0.01634 -0.01324 -0.06749 -0.08182 3.77690 R13 2.73932 0.01573 0.00901 0.03832 0.04773 2.78704 R14 2.06866 0.00388 -0.00123 0.01354 0.01231 2.08096 R15 3.04263 -0.02664 -0.10982 -0.14635 -0.25751 2.78513 R16 2.58077 -0.00908 -0.00362 -0.00310 -0.00544 2.57533 R17 2.04986 -0.00054 -0.00377 0.00008 -0.00369 2.04617 R18 2.03924 0.00463 -0.01571 0.01064 -0.00507 2.03417 R19 3.00535 0.02137 -0.03465 0.05444 0.01584 3.02119 R20 2.69740 0.02080 -0.02056 0.04724 0.02668 2.72409 A1 2.15858 -0.00030 0.00813 -0.00070 0.00740 2.16598 A2 2.15623 0.00011 0.00861 0.00170 0.01027 2.16651 A3 1.96798 0.00019 -0.01688 -0.00055 -0.01747 1.95051 A4 2.17410 -0.00227 -0.00016 -0.00618 -0.00381 2.17030 A5 2.13256 0.00079 0.00939 0.00483 0.01659 2.14916 A6 1.97223 0.00152 -0.00976 0.00318 -0.01151 1.96071 A7 2.18177 -0.00080 0.00131 -0.00109 0.00280 2.18457 A8 1.97612 0.00018 -0.00485 -0.00045 -0.01011 1.96601 A9 2.11985 0.00064 0.00262 0.00325 0.00806 2.12792 A10 2.15628 -0.00009 0.00881 0.00055 0.00928 2.16556 A11 2.15467 0.00005 0.00680 0.00120 0.00792 2.16259 A12 1.97217 0.00004 -0.01557 -0.00149 -0.01713 1.95504 A13 1.96877 0.00152 -0.00130 0.01696 0.01373 1.98250 A14 2.04724 -0.00331 -0.02755 -0.02112 -0.05761 1.98964 A15 1.67493 0.00292 0.04625 0.03207 0.08003 1.75496 A16 2.01420 0.00159 -0.01443 -0.00034 -0.01511 1.99908 A17 1.95316 -0.00142 0.01046 -0.01139 -0.00518 1.94799 A18 1.75909 -0.00154 0.00996 -0.01506 0.00070 1.75979 A19 2.04839 -0.00288 -0.03958 -0.03182 -0.08509 1.96330 A20 2.02225 0.00054 0.00367 -0.00485 -0.00596 2.01630 A21 1.70734 0.00331 0.06042 0.04231 0.10754 1.81487 A22 2.05229 0.00010 -0.00225 -0.00724 -0.01403 2.03826 A23 1.80131 -0.00050 0.04097 0.01240 0.06041 1.86172 A24 1.73594 0.00113 -0.02512 0.02090 -0.00676 1.72918 A25 2.03145 0.00039 -0.01065 -0.00467 -0.02038 2.01107 A26 2.08352 0.00038 -0.00297 0.00355 0.00251 2.08603 A27 2.15656 -0.00070 0.01063 0.00378 0.01692 2.17348 A28 2.04047 0.00080 -0.00503 0.00008 -0.00952 2.03095 A29 2.08251 0.00077 -0.00693 0.00287 -0.00179 2.08072 A30 2.15303 -0.00148 0.01104 -0.00035 0.01301 2.16604 A31 1.69848 -0.00179 0.00336 -0.00328 -0.00321 1.69527 A32 1.91888 -0.00714 -0.04380 -0.07595 -0.11809 1.80079 A33 1.98716 0.00456 0.02865 0.02450 0.05335 2.04051 A34 2.05028 0.00234 0.00447 0.01320 0.01556 2.06583 D1 3.12452 0.00000 0.00060 -0.00119 0.00013 3.12465 D2 0.08941 -0.00063 0.00830 -0.02408 -0.01650 0.07291 D3 -0.04934 0.00019 -0.00837 0.01720 0.00955 -0.03979 D4 -3.08446 -0.00044 -0.00067 -0.00569 -0.00708 -3.09153 D5 -0.01257 0.00016 0.00249 0.01178 0.01458 0.00201 D6 -3.04316 -0.00012 0.01307 -0.00594 0.00624 -3.03692 D7 3.03115 0.00072 -0.00376 0.03296 0.03113 3.06228 D8 0.00057 0.00044 0.00682 0.01525 0.02279 0.02335 D9 -0.12795 0.00167 0.00164 0.03301 0.03363 -0.09433 D10 -2.53283 0.00114 0.06923 0.03792 0.10560 -2.42723 D11 1.91060 0.00209 0.03547 0.04248 0.07812 1.98872 D12 3.10886 0.00132 0.00819 0.01310 0.01859 3.12745 D13 0.70398 0.00079 0.07578 0.01800 0.09056 0.79454 D14 -1.13577 0.00175 0.04202 0.02257 0.06308 -1.07269 D15 -3.10502 0.00012 -0.00049 0.00869 0.00777 -3.09725 D16 0.04977 0.00011 0.01296 -0.01692 -0.00439 0.04538 D17 -0.08306 0.00039 -0.01224 0.02753 0.01572 -0.06733 D18 3.07173 0.00038 0.00122 0.00192 0.00357 3.07530 D19 -0.67961 -0.00302 -0.09278 -0.05695 -0.14312 -0.82273 D20 3.05288 0.00063 -0.01222 0.01772 0.00646 3.05934 D21 1.22833 -0.00258 -0.01548 -0.02757 -0.04348 1.18485 D22 2.56856 -0.00320 -0.08257 -0.07366 -0.15083 2.41773 D23 0.01786 0.00045 -0.00201 0.00101 -0.00124 0.01662 D24 -1.80669 -0.00275 -0.00527 -0.04428 -0.05118 -1.85787 D25 -0.75639 -0.00060 -0.07371 -0.01118 -0.08140 -0.83779 D26 2.50925 -0.00128 -0.06568 -0.03354 -0.09781 2.41143 D27 3.14071 -0.00104 -0.00829 -0.01296 -0.02040 3.12031 D28 0.12316 -0.00172 -0.00026 -0.03532 -0.03681 0.08635 D29 1.03358 0.00091 -0.02070 0.01110 -0.00714 1.02644 D30 -1.98397 0.00023 -0.01266 -0.01127 -0.02355 -2.00752 D31 1.09059 -0.00238 -0.01574 -0.02541 -0.04506 1.04553 D32 -3.12074 -0.00061 0.00314 -0.02582 -0.02507 3.13738 D33 -3.14153 0.00036 0.00638 0.00625 0.01175 -3.12979 D34 -1.06967 0.00213 0.02526 0.00585 0.03174 -1.03794 D35 -0.99153 0.00061 0.00022 -0.00886 -0.00816 -0.99969 D36 1.08033 0.00238 0.01909 -0.00926 0.01183 1.09216 D37 0.67657 0.00327 0.10132 0.06399 0.15841 0.83498 D38 -2.62263 0.00362 0.07701 0.08215 0.15375 -2.46888 D39 -3.06617 -0.00032 0.02041 -0.01137 0.00913 -3.05705 D40 -0.08219 0.00003 -0.00390 0.00679 0.00447 -0.07772 D41 -1.17687 0.00076 0.01496 0.01853 0.03283 -1.14404 D42 1.80712 0.00111 -0.00936 0.03669 0.02817 1.83529 D43 -1.11666 0.00217 0.00795 0.00845 0.01399 -1.10268 D44 0.98793 0.00011 -0.01020 -0.00692 -0.01226 0.97568 D45 3.10717 0.00047 -0.00695 -0.00268 -0.00895 3.09822 D46 0.04663 -0.00133 -0.01881 -0.03015 -0.05044 -0.00381 D47 3.05870 -0.00043 -0.02839 -0.00655 -0.03440 3.02430 D48 -2.93008 -0.00181 0.00750 -0.04907 -0.04384 -2.97391 D49 0.08199 -0.00091 -0.00208 -0.02547 -0.02779 0.05420 D50 0.01736 -0.00004 0.00744 0.01034 0.01680 0.03416 D51 -2.00103 0.00754 0.04518 0.09077 0.13744 -1.86359 Item Value Threshold Converged? Maximum Force 0.026644 0.000450 NO RMS Force 0.005283 0.000300 NO Maximum Displacement 0.295779 0.001800 NO RMS Displacement 0.079258 0.001200 NO Predicted change in Energy=-1.103104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435998 -1.000492 0.232528 2 6 0 -1.868594 0.195857 0.030590 3 6 0 -2.618486 1.480331 -0.039112 4 6 0 -3.943043 1.606783 0.091629 5 1 0 0.157447 -0.564233 -0.200288 6 1 0 -1.889599 -1.931940 0.267442 7 6 0 -0.419036 0.370392 -0.260084 8 6 0 -1.735712 2.651216 -0.420149 9 1 0 -4.475483 2.546125 -0.001408 10 6 0 -0.480243 2.686223 0.352978 11 6 0 0.190574 1.502151 0.425230 12 1 0 -2.256376 3.610720 -0.564716 13 1 0 -0.082266 3.638163 0.681381 14 1 0 1.168005 1.387836 0.861433 15 1 0 -3.493060 -1.149657 0.400504 16 1 0 -4.611253 0.780334 0.304411 17 16 0 -0.502236 1.065473 -2.132127 18 8 0 -1.363077 2.375834 -1.819244 19 8 0 0.884892 1.261760 -2.471748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339394 0.000000 3 C 2.502314 1.488983 0.000000 4 C 3.014783 2.509537 1.336987 0.000000 5 H 2.665260 2.176208 3.451380 4.648929 0.000000 6 H 1.080447 2.141041 3.502691 4.095131 2.505951 7 C 2.487995 1.488681 2.473535 3.751131 1.099742 8 C 3.775096 2.499922 1.515074 2.495008 3.737847 9 H 4.097892 3.510079 2.141442 1.083749 5.583719 10 C 4.175087 2.869386 2.485959 3.636547 3.358305 11 C 3.633075 2.470287 2.847263 4.148376 2.159238 12 H 4.683069 3.487987 2.223947 2.700259 4.836277 13 H 5.220980 3.932425 3.407016 4.402262 4.300573 14 H 4.369034 3.366310 3.893205 5.173330 2.441116 15 H 1.080670 2.141526 2.806239 2.809955 3.745648 16 H 2.812160 2.817583 2.139889 1.083881 4.980270 17 S 3.687715 2.701946 3.005218 4.132464 2.612111 18 O 4.093959 2.903401 2.355175 3.301378 3.684699 19 O 4.843470 3.870340 4.270732 5.477125 3.003823 6 7 8 9 10 6 H 0.000000 7 C 2.782367 0.000000 8 C 4.637001 2.638449 0.000000 9 H 5.178044 4.610367 2.773577 0.000000 10 C 4.829185 2.396386 1.474840 4.013372 0.000000 11 C 4.018083 1.456763 2.396997 4.800415 1.362807 12 H 5.616769 3.737425 1.101199 2.524899 2.202613 13 H 5.870591 3.417323 2.218404 4.578111 1.082785 14 H 4.552216 2.193557 3.416160 5.825382 2.158948 15 H 1.789067 3.492355 4.267127 3.845190 4.877837 16 H 3.842551 4.249869 3.506268 1.797214 4.549727 17 S 4.082547 1.998651 2.639491 4.745417 2.966996 18 O 4.815433 2.709980 1.473825 3.608406 2.365224 19 O 5.039909 2.717761 3.606552 6.040347 3.445543 11 12 13 14 15 11 C 0.000000 12 H 3.378405 0.000000 13 H 2.168548 2.506045 0.000000 14 H 1.076435 4.324523 2.580614 0.000000 15 H 4.538927 5.012207 5.885204 5.326992 0.000000 16 H 4.857279 3.783109 5.368520 5.837735 2.232589 17 S 2.685284 3.465843 3.835484 3.443113 4.501783 18 O 2.866150 1.974023 3.080110 3.816876 4.679016 19 O 2.988703 4.361416 4.065084 3.347558 5.764653 16 17 18 19 16 H 0.000000 17 S 4.785608 0.000000 18 O 4.195972 1.598746 0.000000 19 O 6.176281 1.441526 2.592352 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 -1.902649 1.981412 0.016604 2 6 0 -1.119437 0.920102 -0.216149 3 6 0 -1.495891 -0.486354 0.095678 4 6 0 -2.654398 -0.870500 0.641414 5 1 0 0.572622 2.063423 -0.968240 6 1 0 -1.619409 3.001865 -0.197447 7 6 0 0.277482 1.034013 -0.717960 8 6 0 -0.359755 -1.460402 -0.140695 9 1 0 -2.894605 -1.895817 0.897418 10 6 0 0.301960 -1.250277 -1.441899 11 6 0 0.627681 0.042209 -1.725851 12 1 0 -0.560085 -2.503057 0.151500 13 1 0 0.628018 -2.106425 -2.019066 14 1 0 1.204336 0.345012 -2.582877 15 1 0 -2.902345 1.919912 0.422404 16 1 0 -3.465253 -0.191703 0.879208 17 16 0 1.290621 0.340564 0.859152 18 8 0 0.628075 -1.113948 0.896765 19 8 0 2.664027 0.421016 0.428712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6323827 0.9896320 0.8867625 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9638964807 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 -0.043172 -0.003851 -0.002840 Ang= -4.98 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) = -0.253894059715E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904118 0.001415337 0.001666045 2 6 -0.008443928 -0.001548734 -0.002580752 3 6 -0.009659793 -0.005203457 0.000041559 4 6 0.001307776 0.000055721 0.001744368 5 1 0.001154126 -0.000051166 -0.003608990 6 1 0.000966919 0.001112160 -0.000490184 7 6 -0.003663936 -0.007473913 -0.016780587 8 6 -0.007126345 0.007222281 -0.007656810 9 1 0.001863036 -0.000560597 0.000000796 10 6 0.019785468 -0.009113176 0.005434687 11 6 -0.004327744 0.024655045 0.002266325 12 1 -0.003723162 0.004830237 0.005520401 13 1 -0.001965254 -0.001571904 0.003674288 14 1 0.003785701 -0.000087950 0.003588458 15 1 0.000290156 0.001444704 0.000124637 16 1 0.001683461 0.000292879 0.000526871 17 16 0.009353124 -0.033584917 0.009699752 18 8 -0.012578377 0.015967666 0.000755933 19 8 0.010394652 0.002199784 -0.003926798 ------------------------------------------------------------------- Cartesian Forces: Max 0.033584917 RMS 0.008220178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027390402 RMS 0.004592823 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= -1.09D-02 DEPred=-1.10D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 3.7344D+00 1.6739D+00 Trust test= 9.85D-01 RLast= 5.58D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01662 0.01711 0.01798 0.01800 0.01804 Eigenvalues --- 0.01815 0.01824 0.02135 0.02245 0.02615 Eigenvalues --- 0.02846 0.04123 0.05771 0.06122 0.06455 Eigenvalues --- 0.07714 0.09207 0.12068 0.12278 0.14531 Eigenvalues --- 0.15098 0.15631 0.15970 0.15997 0.16000 Eigenvalues --- 0.16001 0.16367 0.18976 0.20102 0.21289 Eigenvalues --- 0.24798 0.25019 0.29182 0.33686 0.33705 Eigenvalues --- 0.33718 0.33942 0.36319 0.37218 0.37230 Eigenvalues --- 0.37230 0.37241 0.37558 0.40119 0.42194 Eigenvalues --- 0.42288 0.43990 0.44553 0.48475 0.50194 Eigenvalues --- 0.67330 RFO step: Lambda=-7.22512930D-03 EMin= 1.66199237D-02 Quartic linear search produced a step of 0.09451. Iteration 1 RMS(Cart)= 0.04393748 RMS(Int)= 0.00110133 Iteration 2 RMS(Cart)= 0.00154311 RMS(Int)= 0.00037339 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00037339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53109 -0.00427 0.00009 -0.00483 -0.00474 2.52635 R2 2.04175 -0.00049 0.00002 -0.00120 -0.00118 2.04057 R3 2.04217 -0.00046 -0.00003 -0.00140 -0.00143 2.04074 R4 2.81377 -0.00015 0.00058 -0.00504 -0.00432 2.80945 R5 2.81320 0.00670 -0.00015 0.00792 0.00791 2.82111 R6 2.52654 -0.00461 0.00014 -0.00608 -0.00595 2.52059 R7 2.86307 0.00629 0.00186 0.01100 0.01284 2.87591 R8 2.04799 -0.00140 0.00010 -0.00330 -0.00320 2.04479 R9 2.04824 -0.00116 0.00019 -0.00268 -0.00249 2.04575 R10 2.07821 0.00045 0.00081 0.00153 0.00234 2.08055 R11 2.75288 0.01742 0.00357 0.03128 0.03485 2.78773 R12 3.77690 -0.01331 -0.00773 -0.06436 -0.07207 3.70483 R13 2.78704 0.01391 0.00451 0.02886 0.03342 2.82046 R14 2.08096 0.00524 0.00116 0.01660 0.01776 2.09872 R15 2.78513 0.00573 -0.02434 0.00584 -0.01864 2.76649 R16 2.57533 -0.01145 -0.00051 -0.02333 -0.02379 2.55154 R17 2.04617 -0.00099 -0.00035 -0.00270 -0.00305 2.04311 R18 2.03417 0.00490 -0.00048 0.01100 0.01053 2.04469 R19 3.02119 0.02739 0.00150 0.07149 0.07276 3.09395 R20 2.72409 0.01123 0.00252 0.02640 0.02892 2.75301 A1 2.16598 -0.00105 0.00070 -0.00458 -0.00389 2.16209 A2 2.16651 -0.00088 0.00097 -0.00378 -0.00282 2.16369 A3 1.95051 0.00192 -0.00165 0.00819 0.00653 1.95703 A4 2.17030 -0.00077 -0.00036 -0.00606 -0.00676 2.16354 A5 2.14916 -0.00135 0.00157 -0.00189 -0.00063 2.14853 A6 1.96071 0.00226 -0.00109 0.01130 0.00986 1.97057 A7 2.18457 -0.00001 0.00026 -0.00108 -0.00090 2.18367 A8 1.96601 -0.00029 -0.00096 0.00031 -0.00102 1.96499 A9 2.12792 0.00047 0.00076 0.00394 0.00459 2.13251 A10 2.16556 -0.00106 0.00088 -0.00428 -0.00353 2.16203 A11 2.16259 -0.00063 0.00075 -0.00300 -0.00238 2.16021 A12 1.95504 0.00169 -0.00162 0.00725 0.00550 1.96055 A13 1.98250 0.00190 0.00130 0.01610 0.01743 1.99992 A14 1.98964 -0.00427 -0.00544 -0.01781 -0.02376 1.96588 A15 1.75496 0.00290 0.00756 0.01732 0.02519 1.78016 A16 1.99908 0.00164 -0.00143 0.00444 0.00305 2.00213 A17 1.94799 -0.00550 -0.00049 -0.02487 -0.02581 1.92218 A18 1.75979 0.00327 0.00007 0.00299 0.00359 1.76338 A19 1.96330 -0.00119 -0.00804 -0.02425 -0.03344 1.92986 A20 2.01630 -0.00077 -0.00056 -0.01076 -0.01323 2.00307 A21 1.81487 -0.00143 0.01016 0.00586 0.01614 1.83101 A22 2.03826 -0.00028 -0.00133 -0.01140 -0.01443 2.02384 A23 1.86172 -0.00040 0.00571 -0.00194 0.00429 1.86601 A24 1.72918 0.00482 -0.00064 0.05904 0.05845 1.78763 A25 2.01107 0.00079 -0.00193 0.00192 -0.00040 2.01067 A26 2.08603 0.00046 0.00024 0.00233 0.00233 2.08836 A27 2.17348 -0.00089 0.00160 0.00229 0.00369 2.17717 A28 2.03095 0.00233 -0.00090 0.01027 0.00896 2.03991 A29 2.08072 -0.00032 -0.00017 -0.00278 -0.00312 2.07760 A30 2.16604 -0.00184 0.00123 -0.00361 -0.00255 2.16350 A31 1.69527 -0.00177 -0.00030 -0.00618 -0.00671 1.68855 A32 1.80079 0.00266 -0.01116 -0.02226 -0.03316 1.76763 A33 2.04051 -0.00039 0.00504 0.00324 0.00775 2.04826 A34 2.06583 -0.00246 0.00147 0.00298 0.00405 2.06988 D1 3.12465 0.00091 0.00001 0.02375 0.02369 -3.13485 D2 0.07291 -0.00129 -0.00156 -0.02663 -0.02812 0.04479 D3 -0.03979 0.00082 0.00090 0.01401 0.01484 -0.02495 D4 -3.09153 -0.00137 -0.00067 -0.03637 -0.03697 -3.12850 D5 0.00201 -0.00066 0.00138 0.00965 0.01114 0.01315 D6 -3.03692 -0.00254 0.00059 -0.02515 -0.02431 -3.06123 D7 3.06228 0.00118 0.00294 0.05474 0.05788 3.12015 D8 0.02335 -0.00071 0.00215 0.01994 0.02242 0.04577 D9 -0.09433 0.00088 0.00318 0.03388 0.03698 -0.05735 D10 -2.42723 0.00083 0.00998 0.02890 0.03905 -2.38819 D11 1.98872 -0.00300 0.00738 0.02232 0.03016 2.01888 D12 3.12745 -0.00096 0.00176 -0.01035 -0.00895 3.11849 D13 0.79454 -0.00101 0.00856 -0.01533 -0.00688 0.78765 D14 -1.07269 -0.00485 0.00596 -0.02191 -0.01577 -1.08846 D15 -3.09725 -0.00111 0.00073 -0.02845 -0.02770 -3.12495 D16 0.04538 -0.00036 -0.00041 0.00448 0.00408 0.04946 D17 -0.06733 0.00090 0.00149 0.00917 0.01064 -0.05669 D18 3.07530 0.00164 0.00034 0.04210 0.04242 3.11772 D19 -0.82273 0.00018 -0.01353 -0.02660 -0.03940 -0.86214 D20 3.05934 0.00289 0.00061 0.03187 0.03213 3.09147 D21 1.18485 -0.00166 -0.00411 -0.03687 -0.04106 1.14379 D22 2.41773 -0.00160 -0.01425 -0.05978 -0.07332 2.34441 D23 0.01662 0.00110 -0.00012 -0.00132 -0.00178 0.01483 D24 -1.85787 -0.00345 -0.00484 -0.07006 -0.07498 -1.93285 D25 -0.83779 0.00045 -0.00769 0.01342 0.00590 -0.83190 D26 2.41143 -0.00115 -0.00924 -0.02446 -0.03371 2.37772 D27 3.12031 0.00032 -0.00193 0.00304 0.00121 3.12152 D28 0.08635 -0.00128 -0.00348 -0.03485 -0.03840 0.04795 D29 1.02644 0.00405 -0.00067 0.02886 0.02843 1.05487 D30 -2.00752 0.00245 -0.00223 -0.00903 -0.01117 -2.01870 D31 1.04553 -0.00123 -0.00426 -0.01683 -0.02113 1.02439 D32 3.13738 -0.00151 -0.00237 -0.02170 -0.02385 3.11353 D33 -3.12979 0.00016 0.00111 0.00061 0.00150 -3.12829 D34 -1.03794 -0.00012 0.00300 -0.00426 -0.00121 -1.03915 D35 -0.99969 0.00141 -0.00077 -0.00420 -0.00489 -1.00458 D36 1.09216 0.00112 0.00112 -0.00906 -0.00760 1.08455 D37 0.83498 -0.00001 0.01497 0.02624 0.04051 0.87549 D38 -2.46888 0.00220 0.01453 0.06812 0.08198 -2.38690 D39 -3.05705 -0.00298 0.00086 -0.03283 -0.03156 -3.08861 D40 -0.07772 -0.00077 0.00042 0.00905 0.00991 -0.06782 D41 -1.14404 0.00253 0.00310 0.03262 0.03571 -1.10833 D42 1.83529 0.00474 0.00266 0.07450 0.07718 1.91246 D43 -1.10268 0.00013 0.00132 0.00482 0.00653 -1.09615 D44 0.97568 -0.00209 -0.00116 -0.02082 -0.02186 0.95382 D45 3.09822 -0.00039 -0.00085 -0.00761 -0.00856 3.08966 D46 -0.00381 0.00084 -0.00477 -0.01786 -0.02278 -0.02659 D47 3.02430 0.00264 -0.00325 0.02220 0.01899 3.04329 D48 -2.97391 -0.00165 -0.00414 -0.06212 -0.06648 -3.04039 D49 0.05420 0.00015 -0.00263 -0.02206 -0.02471 0.02949 D50 0.03416 0.00075 0.00159 0.01179 0.01350 0.04766 D51 -1.86359 -0.00120 0.01299 0.04025 0.05360 -1.80999 Item Value Threshold Converged? Maximum Force 0.027390 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.167929 0.001800 NO RMS Displacement 0.043935 0.001200 NO Predicted change in Energy=-4.150187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441433 -0.988886 0.224087 2 6 0 -1.876032 0.198121 -0.017996 3 6 0 -2.627049 1.479993 -0.073161 4 6 0 -3.940004 1.609070 0.123359 5 1 0 0.166096 -0.565502 -0.252799 6 1 0 -1.893742 -1.918383 0.269785 7 6 0 -0.421192 0.364077 -0.308766 8 6 0 -1.748334 2.655358 -0.476225 9 1 0 -4.469023 2.551107 0.063786 10 6 0 -0.500069 2.681658 0.341559 11 6 0 0.172479 1.512416 0.401936 12 1 0 -2.283566 3.623182 -0.577561 13 1 0 -0.139561 3.620973 0.737349 14 1 0 1.135981 1.393329 0.879656 15 1 0 -3.493652 -1.126441 0.424403 16 1 0 -4.592330 0.787105 0.389414 17 16 0 -0.447777 1.035618 -2.150487 18 8 0 -1.348090 2.370882 -1.855379 19 8 0 0.973757 1.229200 -2.403708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336888 0.000000 3 C 2.493627 1.486697 0.000000 4 C 3.000873 2.504145 1.333841 0.000000 5 H 2.684378 2.192838 3.466696 4.661579 0.000000 6 H 1.079823 2.136053 3.493467 4.080632 2.519189 7 C 2.489139 1.492865 2.483261 3.757496 1.100980 8 C 3.775094 2.502857 1.521868 2.501527 3.753518 9 H 4.082691 3.502404 2.135160 1.082055 5.594445 10 C 4.153985 2.861907 2.477910 3.609877 3.367653 11 C 3.622248 2.469841 2.839741 4.123041 2.178638 12 H 4.683880 3.494315 2.228375 2.700319 4.863269 13 H 5.178113 3.911751 3.380580 4.343743 4.312817 14 H 4.347713 3.362518 3.882753 5.136551 2.461737 15 H 1.079913 2.137025 2.791428 2.787989 3.763909 16 H 2.794250 2.809121 2.134572 1.082563 4.988447 17 S 3.702956 2.699783 3.043350 4.206527 2.557664 18 O 4.099710 2.894061 2.367640 3.348699 3.671972 19 O 4.846518 3.856947 4.296528 5.538539 2.915422 6 7 8 9 10 6 H 0.000000 7 C 2.777183 0.000000 8 C 4.636462 2.653171 0.000000 9 H 5.162446 4.615932 2.775721 0.000000 10 C 4.807063 2.408386 1.492524 3.980804 0.000000 11 C 4.007133 1.475204 2.401459 4.768308 1.350219 12 H 5.619510 3.763303 1.110597 2.517319 2.216328 13 H 5.829257 3.432353 2.234575 4.510270 1.081170 14 H 4.529746 2.212803 3.427886 5.781191 2.150813 15 H 1.791867 3.492734 4.261369 3.821748 4.844587 16 H 3.823134 4.250270 3.511127 1.798039 4.509792 17 S 4.083461 1.960513 2.667988 4.834266 2.987051 18 O 4.817868 2.697854 1.463963 3.668228 2.375344 19 O 5.027663 2.661410 3.627519 6.120443 3.437773 11 12 13 14 15 11 C 0.000000 12 H 3.383327 0.000000 13 H 2.157749 2.515104 0.000000 14 H 1.082005 4.334631 2.570926 0.000000 15 H 4.517144 5.002715 5.821151 5.290557 0.000000 16 H 4.819714 3.782693 5.289520 5.781124 2.206802 17 S 2.669629 3.541144 3.888271 3.437734 4.536729 18 O 2.853868 2.018957 3.121779 3.821863 4.693838 19 O 2.931535 4.435776 4.101986 3.291464 5.788350 16 17 18 19 16 H 0.000000 17 S 4.867255 0.000000 18 O 4.251181 1.637248 0.000000 19 O 6.243261 1.456830 2.644820 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 -1.863206 2.010960 -0.009878 2 6 0 -1.090595 0.935009 -0.190629 3 6 0 -1.515423 -0.454708 0.123177 4 6 0 -2.709947 -0.801602 0.604746 5 1 0 0.650604 2.029600 -0.951310 6 1 0 -1.555429 3.019191 -0.243890 7 6 0 0.314541 1.014631 -0.688524 8 6 0 -0.396664 -1.466999 -0.076140 9 1 0 -2.993013 -1.819094 0.840174 10 6 0 0.246427 -1.282060 -1.410254 11 6 0 0.618206 -0.016521 -1.698841 12 1 0 -0.659945 -2.511040 0.196049 13 1 0 0.483731 -2.146864 -2.014183 14 1 0 1.173181 0.263332 -2.584515 15 1 0 -2.876875 1.970632 0.360339 16 1 0 -3.516276 -0.100048 0.776786 17 16 0 1.330113 0.344384 0.848678 18 8 0 0.607251 -1.122278 0.932081 19 8 0 2.691773 0.391265 0.332889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520271 0.9835891 0.8740850 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.5877316642 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.009105 -0.002872 0.011178 Ang= 1.68 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) = -0.305121363622E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000933261 -0.001160952 0.001877734 2 6 -0.004732432 -0.000884308 0.000019644 3 6 -0.003716590 -0.001986084 -0.002205886 4 6 -0.000623617 0.001095262 0.003579809 5 1 0.000080458 0.000365551 -0.000872810 6 1 0.000697437 0.000272460 -0.000675679 7 6 -0.002391186 0.000414247 -0.014195117 8 6 -0.001789167 0.003746039 -0.002330211 9 1 0.000766358 -0.000066598 -0.000839183 10 6 0.007542559 -0.001625872 0.000705454 11 6 -0.000212934 0.007985408 0.003713859 12 1 0.000683559 -0.001003794 0.001238663 13 1 -0.001776229 -0.000458286 0.001950324 14 1 0.001459851 -0.000909547 0.001535911 15 1 -0.000354376 0.000753765 -0.000428527 16 1 0.000609238 -0.000199886 -0.000466854 17 16 0.012263479 -0.018976340 0.011697775 18 8 -0.007618774 0.010022048 -0.000621760 19 8 -0.001820897 0.002616887 -0.003683143 ------------------------------------------------------------------- Cartesian Forces: Max 0.018976340 RMS 0.004745807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013079731 RMS 0.002270818 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= -5.12D-03 DEPred=-4.15D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 3.7344D+00 8.7421D-01 Trust test= 1.23D+00 RLast= 2.91D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01565 0.01704 0.01799 0.01801 0.01804 Eigenvalues --- 0.01817 0.01864 0.02087 0.02239 0.02618 Eigenvalues --- 0.02894 0.04276 0.05791 0.06263 0.06556 Eigenvalues --- 0.07900 0.08794 0.11848 0.12862 0.14770 Eigenvalues --- 0.15430 0.15787 0.15987 0.15999 0.16001 Eigenvalues --- 0.16038 0.16524 0.18797 0.20103 0.20913 Eigenvalues --- 0.22050 0.24931 0.25268 0.32954 0.33704 Eigenvalues --- 0.33737 0.34039 0.34816 0.37218 0.37230 Eigenvalues --- 0.37230 0.37246 0.37644 0.39887 0.42192 Eigenvalues --- 0.42320 0.43484 0.44488 0.45904 0.50939 Eigenvalues --- 0.66190 RFO step: Lambda=-2.45218617D-03 EMin= 1.56478158D-02 Quartic linear search produced a step of 0.56497. Iteration 1 RMS(Cart)= 0.03666565 RMS(Int)= 0.00105407 Iteration 2 RMS(Cart)= 0.00127458 RMS(Int)= 0.00040519 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00040519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52635 -0.00028 -0.00268 0.00163 -0.00105 2.52530 R2 2.04057 0.00009 -0.00067 0.00099 0.00032 2.04089 R3 2.04074 0.00017 -0.00081 0.00121 0.00040 2.04114 R4 2.80945 0.00081 -0.00244 0.00349 0.00114 2.81059 R5 2.82111 0.00382 0.00447 0.00777 0.01238 2.83349 R6 2.52059 -0.00032 -0.00336 0.00183 -0.00153 2.51906 R7 2.87591 0.00303 0.00725 0.00649 0.01367 2.88958 R8 2.04479 -0.00039 -0.00181 -0.00009 -0.00190 2.04289 R9 2.04575 -0.00033 -0.00141 -0.00003 -0.00144 2.04431 R10 2.08055 -0.00031 0.00132 -0.00212 -0.00080 2.07975 R11 2.78773 0.00736 0.01969 0.00735 0.02689 2.81462 R12 3.70483 -0.00980 -0.04072 -0.03430 -0.07504 3.62980 R13 2.82046 0.00496 0.01888 0.01065 0.02980 2.85026 R14 2.09872 -0.00132 0.01003 -0.00990 0.00013 2.09885 R15 2.76649 0.00108 -0.01053 -0.02403 -0.03466 2.73183 R16 2.55154 -0.00281 -0.01344 -0.00777 -0.02107 2.53047 R17 2.04311 -0.00028 -0.00172 -0.00093 -0.00265 2.04047 R18 2.04469 0.00208 0.00595 0.00241 0.00836 2.05305 R19 3.09395 0.01308 0.04111 0.03031 0.07116 3.16512 R20 2.75301 -0.00079 0.01634 -0.01607 0.00027 2.75328 A1 2.16209 -0.00059 -0.00220 -0.00189 -0.00442 2.15767 A2 2.16369 -0.00055 -0.00159 -0.00196 -0.00388 2.15981 A3 1.95703 0.00116 0.00369 0.00518 0.00853 1.96557 A4 2.16354 0.00146 -0.00382 0.00919 0.00481 2.16835 A5 2.14853 -0.00147 -0.00036 -0.00537 -0.00629 2.14223 A6 1.97057 0.00003 0.00557 -0.00340 0.00202 1.97259 A7 2.18367 0.00082 -0.00051 0.00771 0.00668 2.19035 A8 1.96499 -0.00013 -0.00058 -0.00492 -0.00591 1.95908 A9 2.13251 -0.00063 0.00259 -0.00093 0.00113 2.13364 A10 2.16203 -0.00068 -0.00199 -0.00232 -0.00482 2.15721 A11 2.16021 -0.00027 -0.00134 0.00003 -0.00182 2.15839 A12 1.96055 0.00097 0.00311 0.00418 0.00678 1.96733 A13 1.99992 0.00045 0.00984 -0.00023 0.00958 2.00951 A14 1.96588 -0.00129 -0.01342 -0.00895 -0.02280 1.94307 A15 1.78016 0.00114 0.01423 0.01064 0.02542 1.80558 A16 2.00213 -0.00024 0.00172 -0.00526 -0.00339 1.99875 A17 1.92218 -0.00218 -0.01458 -0.00540 -0.02027 1.90190 A18 1.76338 0.00243 0.00203 0.01307 0.01533 1.77870 A19 1.92986 0.00002 -0.01889 -0.00749 -0.02705 1.90280 A20 2.00307 -0.00051 -0.00747 -0.00092 -0.01009 1.99297 A21 1.83101 -0.00130 0.00912 0.00369 0.01276 1.84377 A22 2.02384 -0.00046 -0.00815 -0.00660 -0.01653 2.00731 A23 1.86601 0.00142 0.00243 0.01718 0.02009 1.88611 A24 1.78763 0.00100 0.03302 -0.00199 0.03116 1.81879 A25 2.01067 0.00003 -0.00022 -0.00031 -0.00099 2.00968 A26 2.08836 -0.00033 0.00131 -0.00396 -0.00387 2.08449 A27 2.17717 0.00045 0.00208 0.00975 0.01064 2.18781 A28 2.03991 0.00021 0.00506 -0.00434 0.00065 2.04056 A29 2.07760 -0.00059 -0.00176 -0.00627 -0.00827 2.06933 A30 2.16350 0.00039 -0.00144 0.01022 0.00854 2.17204 A31 1.68855 0.00021 -0.00379 0.00122 -0.00300 1.68556 A32 1.76763 0.00629 -0.01873 0.05305 0.03459 1.80223 A33 2.04826 -0.00234 0.00438 -0.01050 -0.00643 2.04183 A34 2.06988 -0.00262 0.00229 -0.01106 -0.00924 2.06064 D1 -3.13485 -0.00004 0.01338 -0.02255 -0.00919 3.13915 D2 0.04479 -0.00082 -0.01589 -0.03692 -0.05277 -0.00799 D3 -0.02495 0.00071 0.00838 0.03365 0.04201 0.01706 D4 -3.12850 -0.00007 -0.02089 0.01929 -0.00158 -3.13008 D5 0.01315 -0.00003 0.00630 0.02845 0.03470 0.04786 D6 -3.06123 -0.00096 -0.01374 -0.00247 -0.01621 -3.07744 D7 3.12015 0.00065 0.03270 0.04144 0.07437 -3.08867 D8 0.04577 -0.00028 0.01266 0.01052 0.02345 0.06922 D9 -0.05735 -0.00007 0.02089 0.00756 0.02822 -0.02913 D10 -2.38819 0.00114 0.02206 0.02484 0.04682 -2.34136 D11 2.01888 -0.00175 0.01704 0.00774 0.02510 2.04398 D12 3.11849 -0.00081 -0.00506 -0.00564 -0.01102 3.10748 D13 0.78765 0.00041 -0.00389 0.01164 0.00759 0.79525 D14 -1.08846 -0.00248 -0.00891 -0.00546 -0.01413 -1.10259 D15 -3.12495 0.00006 -0.01565 0.02784 0.01209 -3.11286 D16 0.04946 -0.00084 0.00231 -0.04950 -0.04729 0.00217 D17 -0.05669 0.00111 0.00601 0.06147 0.06758 0.01090 D18 3.11772 0.00020 0.02397 -0.01587 0.00821 3.12592 D19 -0.86214 -0.00055 -0.02226 -0.01827 -0.04022 -0.90236 D20 3.09147 0.00058 0.01815 -0.00035 0.01739 3.10886 D21 1.14379 0.00042 -0.02320 0.00024 -0.02291 1.12087 D22 2.34441 -0.00152 -0.04142 -0.04854 -0.08949 2.25493 D23 0.01483 -0.00038 -0.00101 -0.03062 -0.03188 -0.01704 D24 -1.93285 -0.00055 -0.04236 -0.03002 -0.07218 -2.00503 D25 -0.83190 -0.00102 0.00333 -0.02985 -0.02655 -0.85845 D26 2.37772 -0.00122 -0.01905 -0.02414 -0.04317 2.33455 D27 3.12152 -0.00013 0.00068 -0.01497 -0.01442 3.10710 D28 0.04795 -0.00033 -0.02169 -0.00927 -0.03104 0.01691 D29 1.05487 0.00106 0.01606 -0.01424 0.00186 1.05672 D30 -2.01870 0.00086 -0.00631 -0.00854 -0.01476 -2.03346 D31 1.02439 -0.00020 -0.01194 -0.01403 -0.02576 0.99863 D32 3.11353 -0.00102 -0.01347 -0.01143 -0.02456 3.08897 D33 -3.12829 -0.00007 0.00085 -0.01088 -0.01019 -3.13848 D34 -1.03915 -0.00089 -0.00069 -0.00828 -0.00899 -1.04814 D35 -1.00458 0.00001 -0.00276 -0.01222 -0.01506 -1.01964 D36 1.08455 -0.00082 -0.00430 -0.00962 -0.01385 1.07070 D37 0.87549 0.00019 0.02288 0.00339 0.02590 0.90138 D38 -2.38690 0.00147 0.04631 0.05124 0.09685 -2.29005 D39 -3.08861 -0.00099 -0.01783 -0.01191 -0.02906 -3.11767 D40 -0.06782 0.00029 0.00560 0.03593 0.04190 -0.02592 D41 -1.10833 0.00094 0.02017 -0.00657 0.01381 -1.09452 D42 1.91246 0.00222 0.04360 0.04127 0.08477 1.99723 D43 -1.09615 -0.00155 0.00369 -0.02524 -0.02103 -1.11718 D44 0.95382 -0.00150 -0.01235 -0.02414 -0.03641 0.91741 D45 3.08966 -0.00088 -0.00484 -0.02485 -0.02943 3.06023 D46 -0.02659 0.00090 -0.01287 0.02056 0.00779 -0.01880 D47 3.04329 0.00107 0.01073 0.01380 0.02474 3.06803 D48 -3.04039 -0.00039 -0.03756 -0.02892 -0.06677 -3.10717 D49 0.02949 -0.00023 -0.01396 -0.03568 -0.04982 -0.02033 D50 0.04766 0.00138 0.00763 0.02596 0.03383 0.08149 D51 -1.80999 -0.00538 0.03028 -0.03334 -0.00273 -1.81272 Item Value Threshold Converged? Maximum Force 0.013080 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.145186 0.001800 NO RMS Displacement 0.036845 0.001200 NO Predicted change in Energy=-2.027056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436328 -0.987504 0.226950 2 6 0 -1.883793 0.197003 -0.051312 3 6 0 -2.634825 1.479810 -0.100541 4 6 0 -3.930946 1.628922 0.172962 5 1 0 0.173618 -0.561659 -0.281279 6 1 0 -1.881677 -1.913673 0.257916 7 6 0 -0.422004 0.361823 -0.341596 8 6 0 -1.751915 2.651372 -0.531891 9 1 0 -4.452426 2.573260 0.102543 10 6 0 -0.513671 2.676806 0.328955 11 6 0 0.151425 1.516985 0.403520 12 1 0 -2.288567 3.620531 -0.611340 13 1 0 -0.205830 3.604184 0.788414 14 1 0 1.094679 1.381906 0.925396 15 1 0 -3.488389 -1.126411 0.428295 16 1 0 -4.579559 0.814317 0.466243 17 16 0 -0.395549 1.004848 -2.151377 18 8 0 -1.348775 2.356731 -1.888536 19 8 0 1.020990 1.233625 -2.404071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336332 0.000000 3 C 2.496856 1.487302 0.000000 4 C 3.013716 2.508292 1.333030 0.000000 5 H 2.692853 2.204856 3.476725 4.674658 0.000000 6 H 1.079993 2.133208 3.494489 4.093495 2.518513 7 C 2.490267 1.499418 2.490899 3.766030 1.100556 8 C 3.779641 2.504451 1.529102 2.508067 3.754205 9 H 4.093796 3.502592 2.130856 1.081052 5.601368 10 C 4.139346 2.858542 2.473169 3.577732 3.366365 11 C 3.605567 2.468063 2.831723 4.090409 2.188653 12 H 4.685995 3.492566 2.227890 2.697970 4.864361 13 H 5.135559 3.889676 3.347122 4.261095 4.317694 14 H 4.309286 3.351007 3.869281 5.087640 2.466144 15 H 1.080123 2.134520 2.792961 2.802305 3.772629 16 H 2.810206 2.813556 2.132162 1.081801 5.004477 17 S 3.713582 2.697732 3.073415 4.276805 2.505027 18 O 4.103896 2.885492 2.370621 3.383355 3.663053 19 O 4.879420 3.879153 4.328031 5.596341 2.906429 6 7 8 9 10 6 H 0.000000 7 C 2.769105 0.000000 8 C 4.634681 2.654601 0.000000 9 H 5.173534 4.618659 2.775134 0.000000 10 C 4.790510 2.411885 1.508294 3.946616 0.000000 11 C 3.990503 1.489435 2.405106 4.733049 1.339067 12 H 5.616812 3.765102 1.110665 2.507726 2.219240 13 H 5.791083 3.440430 2.245314 4.423438 1.079768 14 H 4.490553 2.223998 3.440687 5.732957 2.149256 15 H 1.797312 3.494322 4.267194 3.837063 4.829418 16 H 3.842381 4.259415 3.516620 1.800645 4.474278 17 S 4.065838 1.920805 2.678340 4.898809 2.993568 18 O 4.809115 2.689161 1.445621 3.693770 2.391048 19 O 5.041541 2.663847 3.633740 6.167336 3.450709 11 12 13 14 15 11 C 0.000000 12 H 3.377634 0.000000 13 H 2.152250 2.509457 0.000000 14 H 1.086429 4.338128 2.578490 0.000000 15 H 4.498489 5.005384 5.769178 5.248169 0.000000 16 H 4.783293 3.779506 5.197755 5.721010 2.226773 17 S 2.662511 3.577294 3.928730 3.439402 4.556604 18 O 2.865187 2.027716 3.166784 3.852138 4.698716 19 O 2.952796 4.456948 4.161323 3.333582 5.824652 16 17 18 19 16 H 0.000000 17 S 4.939047 0.000000 18 O 4.285090 1.674907 0.000000 19 O 6.307193 1.456975 2.672626 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 -1.836373 2.036987 -0.006247 2 6 0 -1.077029 0.947326 -0.153953 3 6 0 -1.527629 -0.435230 0.158403 4 6 0 -2.747941 -0.776726 0.572148 5 1 0 0.689393 2.007490 -0.939572 6 1 0 -1.498166 3.037012 -0.234178 7 6 0 0.331345 1.003571 -0.665398 8 6 0 -0.410981 -1.463522 -0.025621 9 1 0 -3.035390 -1.790092 0.815330 10 6 0 0.195272 -1.290998 -1.395893 11 6 0 0.575327 -0.042783 -1.696917 12 1 0 -0.703512 -2.503824 0.230843 13 1 0 0.333777 -2.155726 -2.027526 14 1 0 1.087169 0.239832 -2.612600 15 1 0 -2.848600 2.016473 0.370108 16 1 0 -3.550317 -0.067090 0.723487 17 16 0 1.370063 0.352409 0.813299 18 8 0 0.595440 -1.125770 0.955634 19 8 0 2.728647 0.338973 0.287140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652890 0.9758594 0.8627360 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1618378209 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.003378 -0.005655 0.007657 Ang= 1.16 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) = -0.328473682396E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 0.000261296 -0.001207686 -0.002245907 2 6 -0.002034164 -0.000141934 0.001768478 3 6 0.000258060 -0.000606507 -0.000379638 4 6 -0.000705843 -0.000297630 -0.001327941 5 1 -0.000421552 -0.000677916 0.001470964 6 1 0.000337541 0.000185724 0.000631050 7 6 -0.000623119 0.005331935 -0.009443858 8 6 0.000337239 0.000867981 0.005081878 9 1 0.000373242 0.000419196 0.000702655 10 6 -0.004014623 0.005198996 -0.001134676 11 6 0.005493943 -0.005328843 0.002882475 12 1 0.001282497 -0.001329458 -0.000840144 13 1 -0.000693843 0.000511214 0.000092933 14 1 -0.000576859 -0.000747920 0.000275915 15 1 -0.000075693 0.000435150 0.000564398 16 1 0.000361418 -0.000007689 0.000631314 17 16 0.002865052 -0.009090619 0.007022277 18 8 -0.000019727 0.003493060 -0.004227659 19 8 -0.002404865 0.002992946 -0.001524515 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443858 RMS 0.002875006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005776751 RMS 0.001261204 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.34D-03 DEPred=-2.03D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 3.7344D+00 9.3918D-01 Trust test= 1.15D+00 RLast= 3.13D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01431 0.01723 0.01799 0.01801 0.01805 Eigenvalues --- 0.01826 0.01972 0.02144 0.02230 0.02638 Eigenvalues --- 0.02885 0.04588 0.05914 0.06166 0.06724 Eigenvalues --- 0.07825 0.08437 0.11165 0.12814 0.13715 Eigenvalues --- 0.15164 0.15476 0.15960 0.16000 0.16000 Eigenvalues --- 0.16003 0.16382 0.18207 0.19350 0.21019 Eigenvalues --- 0.21682 0.25005 0.25331 0.33229 0.33704 Eigenvalues --- 0.33732 0.34051 0.35218 0.37218 0.37230 Eigenvalues --- 0.37231 0.37246 0.37648 0.40233 0.42193 Eigenvalues --- 0.42337 0.43114 0.44395 0.46449 0.54324 Eigenvalues --- 0.66507 RFO step: Lambda=-1.04050835D-03 EMin= 1.43106908D-02 Quartic linear search produced a step of 0.21483. Iteration 1 RMS(Cart)= 0.02266142 RMS(Int)= 0.00048106 Iteration 2 RMS(Cart)= 0.00055686 RMS(Int)= 0.00017667 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52530 0.00009 -0.00023 -0.00014 -0.00036 2.52494 R2 2.04089 0.00003 0.00007 -0.00029 -0.00022 2.04067 R3 2.04114 0.00012 0.00009 0.00002 0.00011 2.04124 R4 2.81059 -0.00021 0.00025 -0.00288 -0.00257 2.80803 R5 2.83349 0.00103 0.00266 0.00349 0.00621 2.83970 R6 2.51906 -0.00001 -0.00033 -0.00007 -0.00040 2.51866 R7 2.88958 0.00057 0.00294 0.00093 0.00386 2.89344 R8 2.04289 0.00014 -0.00041 -0.00033 -0.00073 2.04216 R9 2.04431 -0.00004 -0.00031 -0.00076 -0.00107 2.04323 R10 2.07975 0.00042 -0.00017 0.00157 0.00139 2.08114 R11 2.81462 0.00088 0.00578 0.00242 0.00816 2.82279 R12 3.62980 -0.00500 -0.01612 -0.02818 -0.04436 3.58544 R13 2.85026 -0.00141 0.00640 -0.00063 0.00585 2.85611 R14 2.09885 -0.00172 0.00003 -0.00414 -0.00411 2.09474 R15 2.73183 0.00288 -0.00745 0.01831 0.01085 2.74267 R16 2.53047 0.00578 -0.00453 0.01002 0.00555 2.53602 R17 2.04047 0.00028 -0.00057 0.00069 0.00012 2.04059 R18 2.05305 -0.00028 0.00180 -0.00007 0.00172 2.05478 R19 3.16512 0.00263 0.01529 0.01879 0.03396 3.19907 R20 2.75328 -0.00160 0.00006 0.00075 0.00081 2.75409 A1 2.15767 -0.00006 -0.00095 -0.00138 -0.00282 2.15485 A2 2.15981 -0.00034 -0.00083 -0.00331 -0.00464 2.15516 A3 1.96557 0.00041 0.00183 0.00571 0.00705 1.97261 A4 2.16835 0.00103 0.00103 0.00393 0.00484 2.17319 A5 2.14223 -0.00077 -0.00135 -0.00355 -0.00502 2.13721 A6 1.97259 -0.00026 0.00043 -0.00039 0.00006 1.97266 A7 2.19035 -0.00001 0.00143 0.00079 0.00202 2.19237 A8 1.95908 0.00043 -0.00127 -0.00050 -0.00192 1.95716 A9 2.13364 -0.00041 0.00024 -0.00006 -0.00002 2.13362 A10 2.15721 -0.00024 -0.00104 -0.00243 -0.00418 2.15302 A11 2.15839 -0.00012 -0.00039 -0.00129 -0.00240 2.15599 A12 1.96733 0.00038 0.00146 0.00538 0.00612 1.97345 A13 2.00951 -0.00030 0.00206 -0.00746 -0.00547 2.00404 A14 1.94307 0.00018 -0.00490 0.00079 -0.00432 1.93876 A15 1.80558 -0.00050 0.00546 0.00213 0.00769 1.81328 A16 1.99875 -0.00117 -0.00073 -0.00674 -0.00750 1.99125 A17 1.90190 0.00002 -0.00436 0.00429 -0.00009 1.90182 A18 1.77870 0.00217 0.00329 0.01065 0.01400 1.79270 A19 1.90280 0.00047 -0.00581 0.00184 -0.00411 1.89869 A20 1.99297 0.00036 -0.00217 0.00368 0.00134 1.99432 A21 1.84377 -0.00143 0.00274 -0.00214 0.00062 1.84438 A22 2.00731 -0.00072 -0.00355 -0.00251 -0.00631 2.00100 A23 1.88611 0.00165 0.00432 0.00057 0.00504 1.89114 A24 1.81879 -0.00036 0.00670 -0.00182 0.00485 1.82365 A25 2.00968 -0.00041 -0.00021 -0.00065 -0.00100 2.00869 A26 2.08449 -0.00053 -0.00083 -0.00349 -0.00473 2.07976 A27 2.18781 0.00095 0.00229 0.00484 0.00673 2.19454 A28 2.04056 -0.00144 0.00014 -0.00475 -0.00457 2.03599 A29 2.06933 0.00007 -0.00178 -0.00137 -0.00320 2.06613 A30 2.17204 0.00136 0.00184 0.00638 0.00816 2.18020 A31 1.68556 0.00135 -0.00064 0.00184 0.00105 1.68660 A32 1.80223 0.00328 0.00743 0.01738 0.02496 1.82719 A33 2.04183 -0.00292 -0.00138 -0.02702 -0.02838 2.01345 A34 2.06064 -0.00200 -0.00198 -0.00845 -0.01050 2.05014 D1 3.13915 0.00059 -0.00197 0.03768 0.03572 -3.10832 D2 -0.00799 0.00060 -0.01134 0.03424 0.02288 0.01489 D3 0.01706 -0.00052 0.00902 -0.03146 -0.02241 -0.00535 D4 -3.13008 -0.00050 -0.00034 -0.03490 -0.03525 3.11786 D5 0.04786 0.00000 0.00746 0.01678 0.02418 0.07204 D6 -3.07744 -0.00015 -0.00348 0.00160 -0.00197 -3.07941 D7 -3.08867 -0.00002 0.01598 0.01994 0.03597 -3.05270 D8 0.06922 -0.00016 0.00504 0.00476 0.00982 0.07904 D9 -0.02913 -0.00080 0.00606 -0.01228 -0.00629 -0.03542 D10 -2.34136 0.00102 0.01006 0.00394 0.01391 -2.32745 D11 2.04398 -0.00127 0.00539 -0.00956 -0.00419 2.03979 D12 3.10748 -0.00079 -0.00237 -0.01536 -0.01777 3.08971 D13 0.79525 0.00104 0.00163 0.00086 0.00243 0.79768 D14 -1.10259 -0.00125 -0.00304 -0.01264 -0.01567 -1.11827 D15 -3.11286 -0.00079 0.00260 -0.05271 -0.05015 3.12018 D16 0.00217 0.00050 -0.01016 0.03025 0.02003 0.02220 D17 0.01090 -0.00062 0.01452 -0.03610 -0.02152 -0.01062 D18 3.12592 0.00066 0.00176 0.04686 0.04866 -3.10860 D19 -0.90236 -0.00086 -0.00864 -0.00496 -0.01360 -0.91596 D20 3.10886 -0.00058 0.00374 -0.00618 -0.00248 3.10638 D21 1.12087 0.00054 -0.00492 -0.00452 -0.00941 1.11147 D22 2.25493 -0.00100 -0.01922 -0.01958 -0.03876 2.21616 D23 -0.01704 -0.00073 -0.00685 -0.02080 -0.02764 -0.04468 D24 -2.00503 0.00040 -0.01551 -0.01914 -0.03457 -2.03960 D25 -0.85845 -0.00089 -0.00570 -0.00675 -0.01245 -0.87090 D26 2.33455 -0.00082 -0.00927 -0.01220 -0.02145 2.31310 D27 3.10710 0.00049 -0.00310 0.00977 0.00659 3.11369 D28 0.01691 0.00056 -0.00667 0.00431 -0.00241 0.01451 D29 1.05672 -0.00033 0.00040 0.00118 0.00158 1.05831 D30 -2.03346 -0.00026 -0.00317 -0.00427 -0.00742 -2.04088 D31 0.99863 0.00058 -0.00554 0.00260 -0.00291 0.99572 D32 3.08897 -0.00118 -0.00528 -0.02082 -0.02602 3.06295 D33 -3.13848 -0.00004 -0.00219 -0.00277 -0.00502 3.13968 D34 -1.04814 -0.00181 -0.00193 -0.02618 -0.02813 -1.07627 D35 -1.01964 -0.00022 -0.00323 -0.00291 -0.00622 -1.02586 D36 1.07070 -0.00199 -0.00298 -0.02632 -0.02934 1.04137 D37 0.90138 -0.00006 0.00556 -0.00325 0.00228 0.90366 D38 -2.29005 0.00013 0.02081 0.01143 0.03205 -2.25800 D39 -3.11767 0.00026 -0.00624 0.00139 -0.00471 -3.12238 D40 -0.02592 0.00045 0.00900 0.01607 0.02506 -0.00086 D41 -1.09452 0.00051 0.00297 -0.00198 0.00103 -1.09349 D42 1.99723 0.00069 0.01821 0.01270 0.03080 2.02803 D43 -1.11718 -0.00037 -0.00452 -0.00056 -0.00497 -1.12215 D44 0.91741 0.00024 -0.00782 0.00076 -0.00700 0.91041 D45 3.06023 0.00004 -0.00632 -0.00289 -0.00910 3.05113 D46 -0.01880 0.00053 0.00167 0.00836 0.01008 -0.00872 D47 3.06803 0.00041 0.00532 0.01390 0.01933 3.08737 D48 -3.10717 0.00039 -0.01435 -0.00702 -0.02155 -3.12872 D49 -0.02033 0.00026 -0.01070 -0.00149 -0.01230 -0.03263 D50 0.08149 0.00019 0.00727 0.00057 0.00783 0.08932 D51 -1.81272 -0.00353 -0.00059 -0.01275 -0.01320 -1.82592 Item Value Threshold Converged? Maximum Force 0.005777 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.093802 0.001800 NO RMS Displacement 0.022673 0.001200 NO Predicted change in Energy=-6.097230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.437048 -0.991225 0.203781 2 6 0 -1.890741 0.195673 -0.075662 3 6 0 -2.640635 1.477667 -0.122343 4 6 0 -3.929182 1.634537 0.180053 5 1 0 0.169642 -0.562184 -0.278079 6 1 0 -1.870370 -1.908605 0.262291 7 6 0 -0.423781 0.362305 -0.355640 8 6 0 -1.754489 2.649023 -0.554861 9 1 0 -4.434217 2.589511 0.151772 10 6 0 -0.523687 2.677874 0.321835 11 6 0 0.141312 1.515375 0.407516 12 1 0 -2.287280 3.617704 -0.635747 13 1 0 -0.241047 3.603020 0.801688 14 1 0 1.070580 1.368669 0.952720 15 1 0 -3.484887 -1.126893 0.428315 16 1 0 -4.566303 0.828087 0.515881 17 16 0 -0.369569 0.981280 -2.148347 18 8 0 -1.341199 2.347443 -1.913054 19 8 0 1.039358 1.253615 -2.402869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336139 0.000000 3 C 2.498646 1.485943 0.000000 4 C 3.020207 2.508179 1.332818 0.000000 5 H 2.685349 2.204654 3.476047 4.672882 0.000000 6 H 1.079876 2.131341 3.494007 4.098697 2.503298 7 C 2.489627 1.502706 2.492569 3.767410 1.101293 8 C 3.780585 2.503421 1.531144 2.509695 3.753763 9 H 4.100373 3.500208 2.127974 1.080665 5.595844 10 C 4.139707 2.861496 2.473713 3.564554 3.367280 11 C 3.601734 2.470690 2.832207 4.078585 2.187943 12 H 4.687159 3.490162 2.228947 2.700800 4.861672 13 H 5.127085 3.886032 3.336013 4.226546 4.322440 14 H 4.293421 3.347075 3.865328 5.066095 2.460640 15 H 1.080180 2.131778 2.792798 2.807940 3.764768 16 H 2.817983 2.812206 2.130136 1.081233 4.999240 17 S 3.701047 2.688338 3.083639 4.303375 2.484136 18 O 4.102265 2.882381 2.377329 3.403967 3.663565 19 O 4.890739 3.888523 4.335129 5.612751 2.927160 6 7 8 9 10 6 H 0.000000 7 C 2.762516 0.000000 8 C 4.631753 2.653215 0.000000 9 H 5.178665 4.615356 2.771969 0.000000 10 C 4.780469 2.414707 1.511390 3.915223 0.000000 11 C 3.973863 1.493756 2.409437 4.706871 1.342002 12 H 5.614301 3.761477 1.108491 2.507330 2.215965 13 H 5.772664 3.446017 2.245182 4.362598 1.079834 14 H 4.457175 2.226587 3.448640 5.695153 2.157249 15 H 1.801472 3.493232 4.268308 3.845694 4.822478 16 H 3.849914 4.258754 3.516901 1.803507 4.449956 17 S 4.051545 1.897331 2.690459 4.939465 3.000663 18 O 4.808959 2.684765 1.451360 3.726776 2.402548 19 O 5.056603 2.669523 3.628757 6.186342 3.449004 11 12 13 14 15 11 C 0.000000 12 H 3.377313 0.000000 13 H 2.158665 2.500701 0.000000 14 H 1.087341 4.342420 2.595285 0.000000 15 H 4.486795 5.007763 5.747520 5.220643 0.000000 16 H 4.758754 3.781819 5.146822 5.679569 2.235861 17 S 2.660581 3.593926 3.948765 3.441034 4.559472 18 O 2.876668 2.034734 3.186947 3.871348 4.706211 19 O 2.961970 4.447264 4.174725 3.357705 5.843905 16 17 18 19 16 H 0.000000 17 S 4.973344 0.000000 18 O 4.313869 1.692876 0.000000 19 O 6.334320 1.457403 2.665226 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 -1.821165 2.046517 -0.001205 2 6 0 -1.072328 0.948523 -0.138757 3 6 0 -1.530895 -0.428637 0.179321 4 6 0 -2.760504 -0.767222 0.566394 5 1 0 0.687933 1.994047 -0.956596 6 1 0 -1.480545 3.036553 -0.265664 7 6 0 0.335359 0.992951 -0.662750 8 6 0 -0.416734 -1.463525 0.000295 9 1 0 -3.060068 -1.785299 0.770398 10 6 0 0.175723 -1.306841 -1.381278 11 6 0 0.556399 -0.059835 -1.699132 12 1 0 -0.710952 -2.499627 0.262368 13 1 0 0.276958 -2.177318 -2.012199 14 1 0 1.044063 0.224171 -2.628559 15 1 0 -2.841355 2.031464 0.353444 16 1 0 -3.570176 -0.058298 0.670913 17 16 0 1.382957 0.372792 0.792520 18 8 0 0.600580 -1.117217 0.975791 19 8 0 2.740882 0.304472 0.267739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6695347 0.9738180 0.8589118 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9621469735 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004318 -0.002521 0.002496 Ang= 0.64 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) = -0.334502745911E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9990 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 0.000750435 -0.000017798 0.001557635 2 6 -0.000672239 -0.000351448 0.000921242 3 6 0.001686752 0.000714689 -0.000689555 4 6 0.000884193 0.000481943 0.002991411 5 1 -0.000330813 -0.001104958 0.001786729 6 1 -0.000309499 -0.000311593 -0.000745110 7 6 0.000338190 0.005215106 -0.005387023 8 6 0.002736368 -0.002038210 0.000849021 9 1 -0.000593115 0.000089854 -0.001044363 10 6 -0.003799001 0.000299488 -0.000762286 11 6 0.002619540 -0.002350584 0.002043686 12 1 0.000826776 -0.000950080 -0.001648501 13 1 0.000157370 0.000139464 -0.000591902 14 1 -0.001295653 -0.000000145 -0.000404731 15 1 -0.000339221 -0.000287831 -0.000926129 16 1 -0.000553124 -0.000325164 -0.001145763 17 16 -0.000905131 -0.002531088 0.002892672 18 8 0.001192869 0.001148132 0.000792883 19 8 -0.002394698 0.002180222 -0.000489917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387023 RMS 0.001697794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636032 RMS 0.000880345 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 Update second derivatives using D2CorX and points 8 9 10 DE= -6.03D-04 DEPred=-6.10D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 3.7344D+00 5.0993D-01 Trust test= 9.89D-01 RLast= 1.70D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01291 0.01739 0.01799 0.01803 0.01806 Eigenvalues --- 0.01838 0.02060 0.02214 0.02626 0.02773 Eigenvalues --- 0.02889 0.04587 0.05482 0.06081 0.06833 Eigenvalues --- 0.07687 0.08092 0.09939 0.12431 0.12985 Eigenvalues --- 0.14915 0.15825 0.15993 0.16000 0.16003 Eigenvalues --- 0.16010 0.16370 0.18852 0.20740 0.20991 Eigenvalues --- 0.21692 0.25010 0.25299 0.33558 0.33704 Eigenvalues --- 0.33809 0.34014 0.35770 0.37218 0.37230 Eigenvalues --- 0.37232 0.37246 0.37858 0.40242 0.42192 Eigenvalues --- 0.42330 0.43340 0.45047 0.47113 0.52862 Eigenvalues --- 0.67204 RFO step: Lambda=-7.34721180D-04 EMin= 1.29131055D-02 Quartic linear search produced a step of 0.00766. Iteration 1 RMS(Cart)= 0.01426112 RMS(Int)= 0.00028093 Iteration 2 RMS(Cart)= 0.00026526 RMS(Int)= 0.00013455 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52494 0.00048 0.00000 -0.00066 -0.00066 2.52428 R2 2.04067 0.00006 0.00000 -0.00008 -0.00008 2.04059 R3 2.04124 0.00017 0.00000 0.00037 0.00037 2.04162 R4 2.80803 -0.00053 -0.00002 -0.00246 -0.00244 2.80558 R5 2.83970 -0.00010 0.00005 0.00476 0.00483 2.84453 R6 2.51866 0.00046 0.00000 -0.00075 -0.00075 2.51791 R7 2.89344 -0.00104 0.00003 0.00126 0.00129 2.89473 R8 2.04216 0.00038 -0.00001 0.00019 0.00019 2.04235 R9 2.04323 0.00021 -0.00001 -0.00033 -0.00034 2.04290 R10 2.08114 0.00088 0.00001 0.00323 0.00324 2.08438 R11 2.82279 -0.00091 0.00006 0.00506 0.00515 2.82794 R12 3.58544 -0.00189 -0.00034 -0.03461 -0.03496 3.55047 R13 2.85611 -0.00264 0.00004 0.00174 0.00177 2.85788 R14 2.09474 -0.00111 -0.00003 -0.00311 -0.00314 2.09160 R15 2.74267 -0.00224 0.00008 -0.00678 -0.00671 2.73596 R16 2.53602 0.00076 0.00004 -0.00167 -0.00161 2.53440 R17 2.04059 -0.00010 0.00000 -0.00086 -0.00086 2.03973 R18 2.05478 -0.00131 0.00001 -0.00234 -0.00233 2.05245 R19 3.19907 -0.00212 0.00026 0.02087 0.02108 3.22016 R20 2.75409 -0.00182 0.00001 -0.00251 -0.00251 2.75159 A1 2.15485 0.00028 -0.00002 0.00016 -0.00026 2.15458 A2 2.15516 0.00001 -0.00004 -0.00225 -0.00268 2.15248 A3 1.97261 -0.00024 0.00005 0.00374 0.00339 1.97600 A4 2.17319 0.00082 0.00004 0.00551 0.00555 2.17873 A5 2.13721 0.00015 -0.00004 -0.00210 -0.00214 2.13508 A6 1.97266 -0.00096 0.00000 -0.00335 -0.00336 1.96930 A7 2.19237 -0.00006 0.00002 0.00189 0.00191 2.19428 A8 1.95716 0.00022 -0.00001 -0.00273 -0.00277 1.95439 A9 2.13362 -0.00016 0.00000 0.00077 0.00077 2.13438 A10 2.15302 0.00015 -0.00003 -0.00109 -0.00177 2.15125 A11 2.15599 0.00011 -0.00002 -0.00018 -0.00085 2.15514 A12 1.97345 -0.00019 0.00005 0.00365 0.00305 1.97649 A13 2.00404 -0.00061 -0.00004 -0.01013 -0.01024 1.99380 A14 1.93876 0.00039 -0.00003 -0.00475 -0.00493 1.93383 A15 1.81328 -0.00084 0.00006 0.00404 0.00410 1.81737 A16 1.99125 -0.00077 -0.00006 -0.00773 -0.00797 1.98328 A17 1.90182 0.00093 0.00000 0.00601 0.00603 1.90784 A18 1.79270 0.00114 0.00011 0.01768 0.01783 1.81053 A19 1.89869 0.00004 -0.00003 -0.00681 -0.00693 1.89176 A20 1.99432 0.00021 0.00001 0.00187 0.00190 1.99622 A21 1.84438 -0.00036 0.00000 0.00481 0.00486 1.84924 A22 2.00100 -0.00004 -0.00005 -0.00200 -0.00202 1.99898 A23 1.89114 0.00142 0.00004 0.00938 0.00945 1.90059 A24 1.82365 -0.00124 0.00004 -0.00574 -0.00573 1.81792 A25 2.00869 0.00034 -0.00001 -0.00046 -0.00051 2.00818 A26 2.07976 -0.00035 -0.00004 -0.00315 -0.00321 2.07655 A27 2.19454 0.00000 0.00005 0.00387 0.00389 2.19844 A28 2.03599 -0.00118 -0.00003 -0.00599 -0.00599 2.03000 A29 2.06613 0.00050 -0.00002 -0.00023 -0.00028 2.06585 A30 2.18020 0.00067 0.00006 0.00649 0.00652 2.18672 A31 1.68660 0.00047 0.00001 -0.00141 -0.00143 1.68517 A32 1.82719 0.00180 0.00019 0.02161 0.02182 1.84901 A33 2.01345 -0.00245 -0.00022 -0.03285 -0.03297 1.98047 A34 2.05014 -0.00045 -0.00008 -0.00646 -0.00656 2.04358 D1 -3.10832 -0.00089 0.00027 -0.02835 -0.02807 -3.13639 D2 0.01489 -0.00052 0.00018 -0.02382 -0.02364 -0.00875 D3 -0.00535 0.00067 -0.00017 0.02817 0.02799 0.02264 D4 3.11786 0.00105 -0.00027 0.03270 0.03243 -3.13290 D5 0.07204 0.00012 0.00019 0.02139 0.02156 0.09360 D6 -3.07941 0.00046 -0.00002 0.01357 0.01353 -3.06587 D7 -3.05270 -0.00023 0.00028 0.01723 0.01749 -3.03520 D8 0.07904 0.00011 0.00008 0.00942 0.00947 0.08851 D9 -0.03542 -0.00089 -0.00005 -0.02276 -0.02277 -0.05820 D10 -2.32745 0.00040 0.00011 0.00219 0.00226 -2.32518 D11 2.03979 -0.00064 -0.00003 -0.01815 -0.01821 2.02158 D12 3.08971 -0.00054 -0.00014 -0.01861 -0.01874 3.07097 D13 0.79768 0.00075 0.00002 0.00633 0.00630 0.80398 D14 -1.11827 -0.00028 -0.00012 -0.01401 -0.01417 -1.13244 D15 3.12018 0.00115 -0.00038 0.03020 0.02980 -3.13321 D16 0.02220 -0.00091 0.00015 -0.04214 -0.04200 -0.01980 D17 -0.01062 0.00078 -0.00016 0.03878 0.03862 0.02800 D18 -3.10860 -0.00129 0.00037 -0.03357 -0.03318 3.14141 D19 -0.91596 -0.00070 -0.00010 -0.01707 -0.01717 -0.93313 D20 3.10638 -0.00085 -0.00002 -0.00997 -0.00998 3.09640 D21 1.11147 0.00077 -0.00007 -0.00697 -0.00704 1.10443 D22 2.21616 -0.00038 -0.00030 -0.02458 -0.02487 2.19130 D23 -0.04468 -0.00052 -0.00021 -0.01748 -0.01768 -0.06237 D24 -2.03960 0.00110 -0.00026 -0.01447 -0.01474 -2.05434 D25 -0.87090 -0.00090 -0.00010 -0.01549 -0.01553 -0.88643 D26 2.31310 -0.00054 -0.00016 -0.02220 -0.02232 2.29078 D27 3.11369 0.00031 0.00005 0.01051 0.01052 3.12421 D28 0.01451 0.00067 -0.00002 0.00380 0.00373 0.01824 D29 1.05831 -0.00115 0.00001 -0.00394 -0.00391 1.05439 D30 -2.04088 -0.00078 -0.00006 -0.01065 -0.01070 -2.05158 D31 0.99572 0.00102 -0.00002 0.00513 0.00513 1.00085 D32 3.06295 -0.00093 -0.00020 -0.02459 -0.02479 3.03816 D33 3.13968 0.00030 -0.00004 -0.00138 -0.00147 3.13822 D34 -1.07627 -0.00165 -0.00022 -0.03110 -0.03139 -1.10766 D35 -1.02586 0.00047 -0.00005 0.00205 0.00200 -1.02387 D36 1.04137 -0.00148 -0.00022 -0.02767 -0.02792 1.01345 D37 0.90366 0.00049 0.00002 0.00855 0.00853 0.91219 D38 -2.25800 -0.00002 0.00025 0.02188 0.02208 -2.23592 D39 -3.12238 0.00077 -0.00004 0.00354 0.00350 -3.11888 D40 -0.00086 0.00027 0.00019 0.01688 0.01705 0.01619 D41 -1.09349 0.00016 0.00001 0.00150 0.00149 -1.09200 D42 2.02803 -0.00035 0.00024 0.01484 0.01504 2.04307 D43 -1.12215 -0.00038 -0.00004 0.00014 0.00012 -1.12203 D44 0.91041 0.00015 -0.00005 -0.00079 -0.00085 0.90956 D45 3.05113 0.00015 -0.00007 -0.00148 -0.00155 3.04958 D46 -0.00872 0.00009 0.00008 0.00697 0.00703 -0.00169 D47 3.08737 -0.00030 0.00015 0.01396 0.01413 3.10150 D48 -3.12872 0.00064 -0.00017 -0.00728 -0.00752 -3.13623 D49 -0.03263 0.00025 -0.00009 -0.00029 -0.00041 -0.03304 D50 0.08932 -0.00031 0.00006 -0.00143 -0.00139 0.08793 D51 -1.82592 -0.00191 -0.00010 -0.01576 -0.01587 -1.84179 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.053721 0.001800 NO RMS Displacement 0.014306 0.001200 NO Predicted change in Energy=-3.755963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431888 -0.992126 0.205107 2 6 0 -1.890624 0.197338 -0.071554 3 6 0 -2.637966 1.479408 -0.115927 4 6 0 -3.919723 1.644355 0.208481 5 1 0 0.167370 -0.560249 -0.262044 6 1 0 -1.865621 -1.911054 0.235895 7 6 0 -0.422614 0.366752 -0.358014 8 6 0 -1.751112 2.644685 -0.565489 9 1 0 -4.426998 2.597123 0.154104 10 6 0 -0.524641 2.679544 0.318641 11 6 0 0.140024 1.518601 0.414089 12 1 0 -2.280007 3.612739 -0.656085 13 1 0 -0.255636 3.605651 0.803431 14 1 0 1.058663 1.365633 0.972956 15 1 0 -3.484105 -1.133350 0.405382 16 1 0 -4.562836 0.836207 0.527823 17 16 0 -0.368352 0.955971 -2.141236 18 8 0 -1.344025 2.335411 -1.920029 19 8 0 1.026549 1.270238 -2.416280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335789 0.000000 3 C 2.500802 1.484652 0.000000 4 C 3.027324 2.507891 1.332422 0.000000 5 H 2.675984 2.201264 3.471521 4.667547 0.000000 6 H 1.079832 2.130838 3.495072 4.106217 2.491118 7 C 2.490148 1.505262 2.490861 3.766026 1.103006 8 C 3.779374 2.500588 1.531825 2.510491 3.747567 9 H 4.106795 3.499011 2.126697 1.080764 5.590205 10 C 4.139038 2.859983 2.468869 3.551102 3.363381 11 C 3.600299 2.470853 2.828370 4.066894 2.186211 12 H 4.687163 3.486869 2.229576 2.703826 4.853736 13 H 5.121876 3.880127 3.322894 4.198355 4.320752 14 H 4.281655 3.339792 3.855343 5.044445 2.455331 15 H 1.080377 2.130113 2.795392 2.818542 3.755952 16 H 2.826284 2.812138 2.129143 1.081054 4.994880 17 S 3.682198 2.678884 3.086585 4.313615 2.473314 18 O 4.095382 2.878713 2.379456 3.412086 3.663070 19 O 4.893949 3.893424 4.331748 5.612035 2.954590 6 7 8 9 10 6 H 0.000000 7 C 2.761050 0.000000 8 C 4.627104 2.645171 0.000000 9 H 5.185653 4.612147 2.771361 0.000000 10 C 4.783164 2.411903 1.512326 3.906693 0.000000 11 C 3.977046 1.496483 2.409156 4.699839 1.341148 12 H 5.610672 3.751691 1.106827 2.509473 2.214104 13 H 5.774789 3.444896 2.243624 4.340394 1.079380 14 H 4.453243 2.227875 3.449293 5.681510 2.159014 15 H 1.803619 3.493681 4.268420 3.855984 4.827433 16 H 3.861040 4.259874 3.517345 1.805254 4.443947 17 S 4.014025 1.878830 2.691981 4.943134 3.007678 18 O 4.790881 2.676660 1.447809 3.724949 2.408622 19 O 5.051662 2.674475 3.609700 6.173222 3.445595 11 12 13 14 15 11 C 0.000000 12 H 3.374499 0.000000 13 H 2.159610 2.495660 0.000000 14 H 1.086107 4.341656 2.602652 0.000000 15 H 4.490794 5.010182 5.748008 5.215726 0.000000 16 H 4.753471 3.784452 5.128134 5.663893 2.248956 17 S 2.665461 3.594234 3.962900 3.449983 4.534142 18 O 2.884041 2.026125 3.196145 3.883651 4.692525 19 O 2.976340 4.418021 4.179078 3.390730 5.838237 16 17 18 19 16 H 0.000000 17 S 4.973119 0.000000 18 O 4.312811 1.704033 0.000000 19 O 6.332246 1.456077 2.645842 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 -1.810405 2.050677 -0.011778 2 6 0 -1.071112 0.945982 -0.143793 3 6 0 -1.531064 -0.426608 0.185800 4 6 0 -2.764294 -0.764974 0.559970 5 1 0 0.679387 1.978234 -0.989827 6 1 0 -1.454344 3.038683 -0.262979 7 6 0 0.338282 0.978804 -0.671377 8 6 0 -0.412283 -1.460395 0.024245 9 1 0 -3.054282 -1.778469 0.798270 10 6 0 0.165892 -1.324300 -1.366554 11 6 0 0.543317 -0.082897 -1.705888 12 1 0 -0.699845 -2.492094 0.303480 13 1 0 0.246897 -2.203447 -1.987521 14 1 0 1.009678 0.196146 -2.646245 15 1 0 -2.820258 2.046745 0.372145 16 1 0 -3.567849 -0.051847 0.680079 17 16 0 1.383941 0.397839 0.777443 18 8 0 0.603593 -1.101817 0.991492 19 8 0 2.742353 0.277178 0.267228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6702012 0.9752915 0.8595864 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0526400523 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005662 -0.001402 0.001001 Ang= 0.68 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) = -0.338067603032E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9990 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 -0.000316945 -0.000375800 -0.002149389 2 6 0.000343131 -0.000285374 0.001035911 3 6 0.001943414 0.001233693 0.000350163 4 6 -0.000644944 -0.000450074 -0.001964304 5 1 -0.000135908 -0.000922274 0.001485401 6 1 -0.000257892 -0.000172750 0.000652252 7 6 0.001189005 0.002821676 -0.000746832 8 6 0.002411690 -0.001962995 0.000807442 9 1 -0.000302290 0.000300628 0.000701320 10 6 -0.003826501 0.000552400 -0.000577146 11 6 0.002011060 -0.002759256 0.000936409 12 1 0.000044074 -0.000068342 -0.001257891 13 1 0.000604080 0.000306750 -0.000604575 14 1 -0.000921540 0.000206224 -0.000424545 15 1 0.000000188 -0.000287957 0.000585730 16 1 -0.000228095 0.000084402 0.000708647 17 16 -0.003420464 0.001243189 -0.000098082 18 8 0.002175195 -0.000873631 0.000723096 19 8 -0.000667257 0.001409491 -0.000163608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826501 RMS 0.001288116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507707 RMS 0.000701123 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= -3.56D-04 DEPred=-3.76D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.7344D+00 4.4443D-01 Trust test= 9.49D-01 RLast= 1.48D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01387 0.01746 0.01799 0.01802 0.01807 Eigenvalues --- 0.01830 0.02099 0.02204 0.02653 0.02888 Eigenvalues --- 0.03524 0.04286 0.04970 0.06170 0.06660 Eigenvalues --- 0.07588 0.08031 0.09733 0.12190 0.13113 Eigenvalues --- 0.14799 0.15917 0.15998 0.16000 0.16007 Eigenvalues --- 0.16042 0.16351 0.18769 0.20957 0.21430 Eigenvalues --- 0.22248 0.25003 0.25321 0.33677 0.33711 Eigenvalues --- 0.33841 0.34131 0.35744 0.37218 0.37230 Eigenvalues --- 0.37232 0.37246 0.37711 0.40066 0.42195 Eigenvalues --- 0.42318 0.43664 0.45024 0.47199 0.51441 Eigenvalues --- 0.66727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.09441746D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96620 0.03380 Iteration 1 RMS(Cart)= 0.00766351 RMS(Int)= 0.00006622 Iteration 2 RMS(Cart)= 0.00006620 RMS(Int)= 0.00002182 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52428 0.00079 0.00002 0.00046 0.00049 2.52476 R2 2.04059 0.00003 0.00000 0.00004 0.00004 2.04063 R3 2.04162 0.00015 -0.00001 0.00046 0.00045 2.04206 R4 2.80558 0.00020 0.00008 0.00037 0.00046 2.80604 R5 2.84453 0.00001 -0.00016 0.00254 0.00238 2.84691 R6 2.51791 0.00099 0.00003 0.00097 0.00099 2.51891 R7 2.89473 -0.00088 -0.00004 -0.00120 -0.00123 2.89350 R8 2.04235 0.00037 -0.00001 0.00082 0.00082 2.04316 R9 2.04290 0.00028 0.00001 0.00047 0.00048 2.04338 R10 2.08438 0.00083 -0.00011 0.00282 0.00271 2.08709 R11 2.82794 -0.00131 -0.00017 -0.00131 -0.00149 2.82646 R12 3.55047 0.00091 0.00118 -0.00455 -0.00338 3.54710 R13 2.85788 -0.00211 -0.00006 -0.00355 -0.00362 2.85426 R14 2.09160 0.00002 0.00011 -0.00046 -0.00035 2.09125 R15 2.73596 -0.00169 0.00023 -0.00552 -0.00528 2.73068 R16 2.53440 0.00132 0.00005 -0.00002 0.00003 2.53443 R17 2.03973 0.00014 0.00003 0.00005 0.00008 2.03982 R18 2.05245 -0.00103 0.00008 -0.00337 -0.00329 2.04915 R19 3.22016 -0.00351 -0.00071 -0.00130 -0.00201 3.21815 R20 2.75159 -0.00030 0.00008 -0.00266 -0.00257 2.74901 A1 2.15458 0.00038 0.00001 0.00177 0.00171 2.15629 A2 2.15248 0.00018 0.00009 0.00001 0.00003 2.15251 A3 1.97600 -0.00055 -0.00011 -0.00147 -0.00165 1.97435 A4 2.17873 0.00018 -0.00019 0.00242 0.00222 2.18095 A5 2.13508 0.00054 0.00007 0.00071 0.00077 2.13585 A6 1.96930 -0.00072 0.00011 -0.00302 -0.00292 1.96638 A7 2.19428 -0.00019 -0.00006 0.00050 0.00043 2.19471 A8 1.95439 0.00017 0.00009 -0.00102 -0.00092 1.95346 A9 2.13438 0.00002 -0.00003 0.00056 0.00053 2.13491 A10 2.15125 0.00029 0.00006 0.00090 0.00087 2.15212 A11 2.15514 0.00017 0.00003 0.00063 0.00058 2.15572 A12 1.97649 -0.00043 -0.00010 -0.00096 -0.00115 1.97535 A13 1.99380 -0.00041 0.00035 -0.00810 -0.00775 1.98606 A14 1.93383 0.00057 0.00017 0.00075 0.00092 1.93475 A15 1.81737 -0.00111 -0.00014 -0.00439 -0.00454 1.81283 A16 1.98328 -0.00054 0.00027 -0.00432 -0.00412 1.97917 A17 1.90784 0.00121 -0.00020 0.00961 0.00941 1.91725 A18 1.81053 0.00033 -0.00060 0.00856 0.00795 1.81848 A19 1.89176 0.00015 0.00023 -0.00026 -0.00002 1.89174 A20 1.99622 0.00009 -0.00006 0.00222 0.00215 1.99836 A21 1.84924 -0.00022 -0.00016 0.00133 0.00116 1.85040 A22 1.99898 0.00009 0.00007 0.00303 0.00309 2.00207 A23 1.90059 0.00076 -0.00032 0.00372 0.00340 1.90399 A24 1.81792 -0.00089 0.00019 -0.01031 -0.01011 1.80781 A25 2.00818 0.00030 0.00002 0.00066 0.00067 2.00885 A26 2.07655 -0.00006 0.00011 -0.00013 -0.00003 2.07652 A27 2.19844 -0.00024 -0.00013 -0.00058 -0.00072 2.19772 A28 2.03000 -0.00085 0.00020 -0.00354 -0.00333 2.02667 A29 2.06585 0.00052 0.00001 0.00171 0.00171 2.06757 A30 2.18672 0.00032 -0.00022 0.00180 0.00158 2.18830 A31 1.68517 0.00041 0.00005 -0.00052 -0.00048 1.68469 A32 1.84901 0.00060 -0.00074 0.01154 0.01081 1.85981 A33 1.98047 -0.00151 0.00111 -0.02082 -0.01968 1.96080 A34 2.04358 0.00026 0.00022 -0.00091 -0.00070 2.04288 D1 -3.13639 0.00035 0.00095 0.00730 0.00824 -3.12815 D2 -0.00875 0.00061 0.00080 0.01747 0.01828 0.00953 D3 0.02264 -0.00058 -0.00095 -0.01630 -0.01726 0.00538 D4 -3.13290 -0.00033 -0.00110 -0.00613 -0.00722 -3.14012 D5 0.09360 0.00015 -0.00073 0.00982 0.00909 0.10269 D6 -3.06587 0.00042 -0.00046 0.01231 0.01185 -3.05402 D7 -3.03520 -0.00009 -0.00059 0.00047 -0.00013 -3.03533 D8 0.08851 0.00017 -0.00032 0.00296 0.00264 0.09115 D9 -0.05820 -0.00052 0.00077 -0.01951 -0.01874 -0.07693 D10 -2.32518 0.00007 -0.00008 -0.00708 -0.00716 -2.33234 D11 2.02158 0.00001 0.00062 -0.01501 -0.01437 2.00721 D12 3.07097 -0.00029 0.00063 -0.01041 -0.00978 3.06119 D13 0.80398 0.00030 -0.00021 0.00201 0.00180 0.80578 D14 -1.13244 0.00024 0.00048 -0.00591 -0.00542 -1.13786 D15 -3.13321 -0.00041 -0.00101 -0.01196 -0.01297 3.13701 D16 -0.01980 0.00069 0.00142 0.01488 0.01630 -0.00350 D17 0.02800 -0.00070 -0.00131 -0.01468 -0.01599 0.01201 D18 3.14141 0.00039 0.00112 0.01217 0.01328 -3.12850 D19 -0.93313 -0.00032 0.00058 -0.00465 -0.00408 -0.93720 D20 3.09640 -0.00065 0.00034 -0.01031 -0.00998 3.08642 D21 1.10443 0.00052 0.00024 0.00023 0.00046 1.10489 D22 2.19130 -0.00007 0.00084 -0.00226 -0.00142 2.18987 D23 -0.06237 -0.00039 0.00060 -0.00792 -0.00732 -0.06969 D24 -2.05434 0.00077 0.00050 0.00262 0.00311 -2.05123 D25 -0.88643 -0.00029 0.00053 -0.00533 -0.00480 -0.89124 D26 2.29078 -0.00001 0.00075 -0.00458 -0.00382 2.28696 D27 3.12421 0.00023 -0.00036 0.00903 0.00866 3.13287 D28 0.01824 0.00052 -0.00013 0.00978 0.00964 0.02788 D29 1.05439 -0.00116 0.00013 -0.00575 -0.00562 1.04877 D30 -2.05158 -0.00087 0.00036 -0.00500 -0.00464 -2.05621 D31 1.00085 0.00076 -0.00017 0.00869 0.00852 1.00936 D32 3.03816 -0.00055 0.00084 -0.01075 -0.00992 3.02824 D33 3.13822 0.00027 0.00005 0.00161 0.00162 3.13984 D34 -1.10766 -0.00104 0.00106 -0.01782 -0.01681 -1.12446 D35 -1.02387 0.00043 -0.00007 0.00617 0.00613 -1.01774 D36 1.01345 -0.00088 0.00094 -0.01326 -0.01230 1.00114 D37 0.91219 0.00027 -0.00029 0.00200 0.00171 0.91390 D38 -2.23592 -0.00030 -0.00075 -0.00490 -0.00566 -2.24158 D39 -3.11888 0.00060 -0.00012 0.00721 0.00709 -3.11179 D40 0.01619 0.00003 -0.00058 0.00030 -0.00028 0.01592 D41 -1.09200 0.00006 -0.00005 -0.00139 -0.00144 -1.09343 D42 2.04307 -0.00052 -0.00051 -0.00829 -0.00880 2.03427 D43 -1.12203 -0.00020 0.00000 0.00312 0.00313 -1.11891 D44 0.90956 0.00022 0.00003 0.00534 0.00538 0.91494 D45 3.04958 0.00022 0.00005 0.00498 0.00502 3.05460 D46 -0.00169 -0.00010 -0.00024 0.00284 0.00260 0.00091 D47 3.10150 -0.00041 -0.00048 0.00201 0.00153 3.10303 D48 -3.13623 0.00052 0.00025 0.01030 0.01055 -3.12568 D49 -0.03304 0.00022 0.00001 0.00947 0.00948 -0.02356 D50 0.08793 -0.00041 0.00005 -0.00764 -0.00759 0.08034 D51 -1.84179 -0.00086 0.00054 -0.01444 -0.01391 -1.85570 Item Value Threshold Converged? Maximum Force 0.003508 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.028977 0.001800 NO RMS Displacement 0.007675 0.001200 NO Predicted change in Energy=-1.509479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432235 -0.995980 0.193865 2 6 0 -1.890055 0.196059 -0.070905 3 6 0 -2.636305 1.479006 -0.116333 4 6 0 -3.919143 1.645506 0.205152 5 1 0 0.166280 -0.560533 -0.246817 6 1 0 -1.865120 -1.914100 0.232825 7 6 0 -0.420629 0.368813 -0.354714 8 6 0 -1.747645 2.641688 -0.566824 9 1 0 -4.423006 2.601113 0.161340 10 6 0 -0.525577 2.678740 0.320036 11 6 0 0.139796 1.518611 0.420525 12 1 0 -2.274753 3.609374 -0.668777 13 1 0 -0.254541 3.607681 0.798329 14 1 0 1.054499 1.366084 0.982577 15 1 0 -3.483840 -1.137776 0.398188 16 1 0 -4.560855 0.840807 0.536660 17 16 0 -0.372286 0.949648 -2.138975 18 8 0 -1.341365 2.332564 -1.918652 19 8 0 1.013237 1.285572 -2.428249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336046 0.000000 3 C 2.502684 1.484893 0.000000 4 C 3.031249 2.508845 1.332947 0.000000 5 H 2.671347 2.198156 3.468606 4.664929 0.000000 6 H 1.079852 2.132052 3.497114 4.109814 2.487727 7 C 2.492019 1.506521 2.489694 3.766032 1.104439 8 C 3.778881 2.499463 1.531172 2.510723 3.744293 9 H 4.111363 3.500580 2.128033 1.081195 5.587856 10 C 4.141839 2.859780 2.466770 3.549235 3.360487 11 C 3.604149 2.472032 2.827813 4.066630 2.183778 12 H 4.688095 3.486568 2.230332 2.706391 4.850238 13 H 5.128491 3.881963 3.322749 4.198964 4.317804 14 H 4.284708 3.339039 3.852582 5.041784 2.451978 15 H 1.080614 2.130567 2.798320 2.823722 3.751348 16 H 2.832370 2.813895 2.130162 1.081310 4.992333 17 S 3.670286 2.673655 3.081733 4.308056 2.480113 18 O 4.090469 2.877479 2.377769 3.409918 3.665793 19 O 4.894102 3.895280 4.324526 5.602921 2.980618 6 7 8 9 10 6 H 0.000000 7 C 2.764679 0.000000 8 C 4.626926 2.640440 0.000000 9 H 5.189898 4.611779 2.772981 0.000000 10 C 4.784993 2.408747 1.510412 3.901431 0.000000 11 C 3.979753 1.495697 2.408027 4.696611 1.341162 12 H 5.611546 3.746685 1.106640 2.514095 2.214373 13 H 5.779605 3.442000 2.241906 4.335324 1.079424 14 H 4.454875 2.226858 3.446712 5.674750 2.158394 15 H 1.802853 3.495702 4.269656 3.862308 4.829412 16 H 3.866370 4.261314 3.517812 1.805144 4.439414 17 S 4.006874 1.877044 2.688172 4.942379 3.009981 18 O 4.789294 2.673944 1.445013 3.727600 2.407711 19 O 5.060055 2.682529 3.595334 6.163550 3.444115 11 12 13 14 15 11 C 0.000000 12 H 3.374598 0.000000 13 H 2.159271 2.496729 0.000000 14 H 1.084366 4.340880 2.602363 0.000000 15 H 4.493065 5.013555 5.753942 5.216066 0.000000 16 H 4.750687 3.787387 5.125271 5.657469 2.256973 17 S 2.671513 3.585387 3.963175 3.457343 4.525074 18 O 2.885846 2.015848 3.192036 3.884763 4.690545 19 O 2.988765 4.393936 4.172560 3.412026 5.838241 16 17 18 19 16 H 0.000000 17 S 4.971416 0.000000 18 O 4.314976 1.702972 0.000000 19 O 6.329218 1.454716 2.626791 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 -1.810938 2.048572 -0.009635 2 6 0 -1.073601 0.943098 -0.148495 3 6 0 -1.527271 -0.430093 0.188309 4 6 0 -2.758099 -0.772203 0.568799 5 1 0 0.663551 1.975582 -1.013462 6 1 0 -1.461755 3.035800 -0.273327 7 6 0 0.335107 0.974710 -0.681551 8 6 0 -0.403857 -1.458351 0.029838 9 1 0 -3.046939 -1.787858 0.801181 10 6 0 0.166961 -1.329620 -1.362620 11 6 0 0.538123 -0.089352 -1.712892 12 1 0 -0.680423 -2.488998 0.322974 13 1 0 0.255200 -2.213849 -1.975408 14 1 0 0.997299 0.185839 -2.655907 15 1 0 -2.821878 2.043936 0.372081 16 1 0 -3.568443 -0.064260 0.675521 17 16 0 1.379240 0.411065 0.772885 18 8 0 0.610257 -1.092516 0.992022 19 8 0 2.739370 0.269541 0.276686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6679970 0.9768876 0.8614516 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1416225319 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002056 -0.000422 -0.001201 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) = -0.340017916672E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9990 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 0.000012725 0.000400990 -0.000310691 2 6 0.000194262 -0.000304653 0.000093444 3 6 0.000551602 0.000662173 0.000428220 4 6 0.000368799 -0.000166426 -0.000035400 5 1 -0.000113619 -0.000329193 0.000648954 6 1 -0.000271235 -0.000119430 0.000005524 7 6 0.000986128 0.000651508 0.000351947 8 6 0.000903009 -0.001013365 0.000698264 9 1 -0.000261047 -0.000014042 -0.000034056 10 6 -0.002534769 0.001167909 -0.000173077 11 6 0.001303313 -0.002218725 0.000123950 12 1 -0.000371987 0.000388052 -0.000369498 13 1 0.000445904 0.000292775 -0.000291682 14 1 -0.000248008 0.000117901 -0.000049731 15 1 -0.000011224 -0.000257972 -0.000039016 16 1 -0.000238710 0.000014436 -0.000066630 17 16 -0.003532049 0.000918616 -0.000179639 18 8 0.001945199 -0.001086517 -0.000678735 19 8 0.000871709 0.000895964 -0.000122147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532049 RMS 0.000856870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186989 RMS 0.000405407 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= -1.95D-04 DEPred=-1.51D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 3.7344D+00 2.2002D-01 Trust test= 1.29D+00 RLast= 7.33D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01444 0.01646 0.01750 0.01799 0.01801 Eigenvalues --- 0.01808 0.02079 0.02223 0.02495 0.02881 Eigenvalues --- 0.03590 0.04317 0.04903 0.06215 0.06736 Eigenvalues --- 0.07695 0.08028 0.10160 0.12354 0.13434 Eigenvalues --- 0.14659 0.15580 0.15995 0.16000 0.16001 Eigenvalues --- 0.16011 0.16289 0.18588 0.19841 0.21016 Eigenvalues --- 0.22051 0.25002 0.25384 0.32532 0.33702 Eigenvalues --- 0.33812 0.34241 0.34807 0.37214 0.37221 Eigenvalues --- 0.37231 0.37246 0.37325 0.40213 0.42194 Eigenvalues --- 0.42446 0.43617 0.45150 0.46384 0.50487 Eigenvalues --- 0.68145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.30520613D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42156 -0.35344 -0.06812 Iteration 1 RMS(Cart)= 0.00929979 RMS(Int)= 0.00005963 Iteration 2 RMS(Cart)= 0.00006926 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52476 0.00002 0.00016 -0.00019 -0.00003 2.52473 R2 2.04063 -0.00004 0.00001 -0.00025 -0.00024 2.04038 R3 2.04206 0.00004 0.00021 -0.00001 0.00021 2.04227 R4 2.80604 0.00014 0.00003 0.00010 0.00014 2.80618 R5 2.84691 -0.00002 0.00133 -0.00013 0.00121 2.84812 R6 2.51891 0.00007 0.00037 0.00008 0.00044 2.51935 R7 2.89350 -0.00036 -0.00043 -0.00204 -0.00246 2.89103 R8 2.04316 0.00011 0.00036 0.00011 0.00046 2.04363 R9 2.04338 0.00011 0.00018 0.00015 0.00033 2.04370 R10 2.08709 0.00028 0.00136 0.00042 0.00178 2.08886 R11 2.82646 -0.00066 -0.00028 -0.00307 -0.00335 2.82311 R12 3.54710 0.00080 -0.00380 0.00745 0.00364 3.55074 R13 2.85426 -0.00093 -0.00140 -0.00455 -0.00595 2.84831 R14 2.09125 0.00055 -0.00036 0.00170 0.00134 2.09259 R15 2.73068 0.00023 -0.00268 0.01124 0.00855 2.73923 R16 2.53443 0.00175 -0.00010 0.00551 0.00541 2.53984 R17 2.03982 0.00023 -0.00002 0.00110 0.00108 2.04089 R18 2.04915 -0.00025 -0.00155 -0.00036 -0.00191 2.04725 R19 3.21815 -0.00219 0.00059 -0.00873 -0.00814 3.21001 R20 2.74901 0.00106 -0.00126 0.00353 0.00227 2.75129 A1 2.15629 0.00022 0.00070 0.00106 0.00173 2.15802 A2 2.15251 0.00014 -0.00017 0.00063 0.00042 2.15294 A3 1.97435 -0.00036 -0.00046 -0.00164 -0.00215 1.97221 A4 2.18095 -0.00025 0.00131 -0.00170 -0.00042 2.18052 A5 2.13585 0.00038 0.00018 0.00106 0.00121 2.13706 A6 1.96638 -0.00013 -0.00146 0.00067 -0.00081 1.96557 A7 2.19471 -0.00028 0.00031 -0.00167 -0.00138 2.19332 A8 1.95346 0.00014 -0.00058 0.00145 0.00086 1.95432 A9 2.13491 0.00015 0.00028 0.00036 0.00061 2.13553 A10 2.15212 0.00017 0.00025 0.00070 0.00089 2.15301 A11 2.15572 0.00011 0.00019 0.00037 0.00050 2.15622 A12 1.97535 -0.00027 -0.00028 -0.00106 -0.00139 1.97395 A13 1.98606 -0.00007 -0.00396 -0.00145 -0.00540 1.98066 A14 1.93475 0.00026 0.00005 0.00431 0.00436 1.93911 A15 1.81283 -0.00074 -0.00163 -0.00747 -0.00911 1.80373 A16 1.97917 -0.00022 -0.00228 0.00071 -0.00165 1.97752 A17 1.91725 0.00064 0.00438 0.00482 0.00918 1.92643 A18 1.81848 0.00011 0.00457 -0.00160 0.00297 1.82146 A19 1.89174 0.00005 -0.00048 0.00397 0.00348 1.89522 A20 1.99836 0.00004 0.00103 0.00078 0.00179 2.00015 A21 1.85040 -0.00017 0.00082 -0.00236 -0.00154 1.84886 A22 2.00207 0.00000 0.00116 0.00335 0.00448 2.00655 A23 1.90399 0.00027 0.00208 -0.00443 -0.00235 1.90164 A24 1.80781 -0.00021 -0.00465 -0.00260 -0.00724 1.80057 A25 2.00885 0.00004 0.00025 0.00080 0.00102 2.00988 A26 2.07652 0.00008 -0.00023 0.00136 0.00109 2.07761 A27 2.19772 -0.00012 -0.00004 -0.00231 -0.00239 2.19533 A28 2.02667 -0.00044 -0.00181 0.00032 -0.00149 2.02518 A29 2.06757 0.00032 0.00070 0.00148 0.00218 2.06975 A30 2.18830 0.00011 0.00111 -0.00187 -0.00076 2.18754 A31 1.68469 0.00052 -0.00030 0.00282 0.00249 1.68718 A32 1.85981 -0.00011 0.00604 -0.00122 0.00483 1.86464 A33 1.96080 -0.00069 -0.01054 -0.00685 -0.01735 1.94345 A34 2.04288 0.00006 -0.00074 -0.00004 -0.00081 2.04207 D1 -3.12815 -0.00014 0.00156 -0.00744 -0.00589 -3.13404 D2 0.00953 0.00004 0.00610 0.00114 0.00725 0.01678 D3 0.00538 -0.00002 -0.00537 -0.00026 -0.00563 -0.00025 D4 -3.14012 0.00016 -0.00083 0.00833 0.00750 -3.13262 D5 0.10269 0.00007 0.00530 -0.00087 0.00443 0.10712 D6 -3.05402 0.00034 0.00592 0.00923 0.01514 -3.03888 D7 -3.03533 -0.00009 0.00114 -0.00873 -0.00759 -3.04291 D8 0.09115 0.00017 0.00176 0.00137 0.00313 0.09427 D9 -0.07693 -0.00024 -0.00945 -0.01056 -0.02002 -0.09695 D10 -2.33234 -0.00011 -0.00286 -0.01410 -0.01697 -2.34931 D11 2.00721 0.00003 -0.00730 -0.01028 -0.01756 1.98965 D12 3.06119 -0.00008 -0.00540 -0.00294 -0.00836 3.05283 D13 0.80578 0.00005 0.00119 -0.00649 -0.00531 0.80048 D14 -1.13786 0.00019 -0.00325 -0.00266 -0.00589 -1.14375 D15 3.13701 0.00023 -0.00344 0.01095 0.00751 -3.13866 D16 -0.00350 0.00004 0.00401 -0.00100 0.00301 -0.00048 D17 0.01201 -0.00006 -0.00411 -0.00014 -0.00425 0.00776 D18 -3.12850 -0.00025 0.00334 -0.01209 -0.00875 -3.13724 D19 -0.93720 -0.00022 -0.00289 0.00377 0.00087 -0.93633 D20 3.08642 -0.00030 -0.00489 -0.00486 -0.00976 3.07667 D21 1.10489 0.00004 -0.00029 -0.00065 -0.00095 1.10394 D22 2.18987 0.00003 -0.00229 0.01345 0.01116 2.20103 D23 -0.06969 -0.00005 -0.00429 0.00482 0.00053 -0.06916 D24 -2.05123 0.00029 0.00031 0.00903 0.00934 -2.04189 D25 -0.89124 0.00006 -0.00308 0.00692 0.00384 -0.88739 D26 2.28696 0.00016 -0.00313 0.00884 0.00571 2.29268 D27 3.13287 0.00011 0.00437 0.00455 0.00889 -3.14142 D28 0.02788 0.00021 0.00432 0.00647 0.01077 0.03865 D29 1.04877 -0.00062 -0.00264 -0.00066 -0.00329 1.04548 D30 -2.05621 -0.00052 -0.00268 0.00126 -0.00142 -2.05763 D31 1.00936 0.00026 0.00394 0.00554 0.00949 1.01886 D32 3.02824 -0.00032 -0.00587 -0.00108 -0.00695 3.02130 D33 3.13984 0.00008 0.00058 0.00199 0.00252 -3.14082 D34 -1.12446 -0.00049 -0.00922 -0.00463 -0.01391 -1.13838 D35 -1.01774 0.00022 0.00272 0.00442 0.00717 -1.01057 D36 1.00114 -0.00035 -0.00709 -0.00220 -0.00927 0.99187 D37 0.91390 0.00009 0.00130 -0.00452 -0.00322 0.91068 D38 -2.24158 -0.00023 -0.00088 -0.01586 -0.01676 -2.25834 D39 -3.11179 0.00018 0.00323 0.00270 0.00595 -3.10584 D40 0.01592 -0.00013 0.00105 -0.00864 -0.00759 0.00832 D41 -1.09343 0.00011 -0.00050 -0.00153 -0.00203 -1.09546 D42 2.03427 -0.00020 -0.00269 -0.01287 -0.01557 2.01870 D43 -1.11891 0.00014 0.00133 0.00571 0.00704 -1.11187 D44 0.91494 0.00025 0.00221 0.00692 0.00914 0.92408 D45 3.05460 0.00028 0.00201 0.00713 0.00914 3.06375 D46 0.00091 -0.00010 0.00157 -0.00094 0.00063 0.00154 D47 3.10303 -0.00020 0.00161 -0.00292 -0.00132 3.10171 D48 -3.12568 0.00024 0.00394 0.01127 0.01519 -3.11049 D49 -0.02356 0.00014 0.00397 0.00929 0.01324 -0.01032 D50 0.08034 -0.00031 -0.00329 -0.00745 -0.01074 0.06960 D51 -1.85570 -0.00025 -0.00695 -0.00554 -0.01249 -1.86819 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.036931 0.001800 NO RMS Displacement 0.009309 0.001200 NO Predicted change in Energy=-7.847291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434099 -0.997206 0.187158 2 6 0 -1.887889 0.196229 -0.062529 3 6 0 -2.633105 1.479882 -0.107348 4 6 0 -3.918734 1.643710 0.205212 5 1 0 0.166172 -0.561938 -0.227274 6 1 0 -1.870659 -1.917626 0.221350 7 6 0 -0.417478 0.369467 -0.344325 8 6 0 -1.745792 2.641490 -0.558840 9 1 0 -4.425640 2.597751 0.156564 10 6 0 -0.522591 2.681852 0.320926 11 6 0 0.145539 1.520238 0.424143 12 1 0 -2.273635 3.608560 -0.670094 13 1 0 -0.241300 3.615545 0.785123 14 1 0 1.062317 1.372125 0.982035 15 1 0 -3.487374 -1.139354 0.383038 16 1 0 -4.562174 0.837447 0.530061 17 16 0 -0.383306 0.942471 -2.133469 18 8 0 -1.340352 2.328747 -1.914928 19 8 0 0.996555 1.293488 -2.437554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336030 0.000000 3 C 2.502460 1.484966 0.000000 4 C 3.029671 2.508230 1.333182 0.000000 5 H 2.668824 2.195706 3.466896 4.662444 0.000000 6 H 1.079725 2.132901 3.497489 4.108283 2.487535 7 C 2.493397 1.507159 2.489615 3.766228 1.105380 8 C 3.777617 2.499163 1.529870 2.510182 3.745329 9 H 4.109853 3.500784 2.128957 1.081441 5.587101 10 C 4.148159 2.861712 2.466256 3.553155 3.361115 11 C 3.612232 2.474808 2.829306 4.072037 2.181795 12 H 4.687613 3.487397 2.230958 2.707979 4.851990 13 H 5.142315 3.888636 3.328407 4.212832 4.317679 14 H 4.297730 3.343286 3.854156 5.048572 2.450736 15 H 1.080723 2.130884 2.798331 2.821904 3.748904 16 H 2.830590 2.813206 2.130803 1.081482 4.988897 17 S 3.654232 2.666353 3.074992 4.296559 2.489729 18 O 4.083750 2.877293 2.378892 3.407686 3.670675 19 O 4.889354 3.894193 4.317295 5.591684 3.002912 6 7 8 9 10 6 H 0.000000 7 C 2.768125 0.000000 8 C 4.627075 2.640553 0.000000 9 H 5.188522 4.613188 2.774041 0.000000 10 C 4.793996 2.408471 1.507261 3.907413 0.000000 11 C 3.990625 1.493923 2.408442 4.704073 1.344023 12 H 5.612112 3.747421 1.107349 2.517186 2.215189 13 H 5.795570 3.441470 2.240205 4.351976 1.079994 14 H 4.472522 2.225837 3.445440 5.683417 2.159718 15 H 1.801560 3.497121 4.267906 3.859740 4.836880 16 H 3.863934 4.261697 3.517426 1.804664 4.445650 17 S 3.992186 1.878972 2.687469 4.932005 3.011461 18 O 4.782949 2.675307 1.449539 3.725915 2.406752 19 O 5.059836 2.689779 3.587080 6.150671 3.441594 11 12 13 14 15 11 C 0.000000 12 H 3.377994 0.000000 13 H 2.161079 2.499618 0.000000 14 H 1.083357 4.342781 2.602138 0.000000 15 H 4.502574 5.012479 5.771286 5.231254 0.000000 16 H 4.758149 3.789044 5.143233 5.667898 2.254896 17 S 2.674859 3.580899 3.960261 3.461328 4.505779 18 O 2.886661 2.014584 3.186540 3.883341 4.681675 19 O 2.994154 4.379225 4.160515 3.421125 5.829243 16 17 18 19 16 H 0.000000 17 S 4.956649 0.000000 18 O 4.310695 1.698664 0.000000 19 O 6.317767 1.455918 2.608838 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 -1.811760 2.043987 -0.017040 2 6 0 -1.075670 0.938586 -0.162767 3 6 0 -1.524803 -0.433884 0.183252 4 6 0 -2.752622 -0.774235 0.575675 5 1 0 0.650517 1.970585 -1.043891 6 1 0 -1.466262 3.032023 -0.282035 7 6 0 0.332717 0.969802 -0.698491 8 6 0 -0.399263 -1.459246 0.033936 9 1 0 -3.038803 -1.787741 0.821479 10 6 0 0.176103 -1.342372 -1.354275 11 6 0 0.544453 -0.101902 -1.717522 12 1 0 -0.668721 -2.487839 0.343148 13 1 0 0.283363 -2.234069 -1.954074 14 1 0 1.007211 0.163474 -2.660440 15 1 0 -2.819667 2.039577 0.372918 16 1 0 -3.563099 -0.066406 0.683881 17 16 0 1.368257 0.425862 0.771992 18 8 0 0.615013 -1.079868 0.997513 19 8 0 2.733538 0.268891 0.291302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640640 0.9789822 0.8639290 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1861883953 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003624 0.000951 -0.001388 Ang= 0.46 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) = -0.340717241791E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9990 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 -0.000010644 0.000380645 -0.000118613 2 6 0.000322865 -0.000089420 -0.000188154 3 6 -0.000270344 0.000295151 0.000180649 4 6 0.000341303 -0.000091230 -0.000205552 5 1 -0.000064732 0.000207398 -0.000094211 6 1 -0.000100666 -0.000069816 0.000011308 7 6 0.000351761 -0.000557890 0.000547807 8 6 0.000548881 -0.000700833 -0.001712520 9 1 -0.000072500 -0.000050970 0.000072194 10 6 0.000492976 -0.000840744 0.000321491 11 6 -0.000810375 0.001014091 -0.000325428 12 1 -0.000237084 0.000151748 0.000101288 13 1 0.000138068 -0.000080166 -0.000002128 14 1 0.000083778 0.000109332 0.000131902 15 1 0.000006018 -0.000144139 0.000022222 16 1 -0.000072330 0.000059402 0.000097455 17 16 -0.001069932 0.000692122 -0.000176181 18 8 0.000028534 -0.000203503 0.001252091 19 8 0.000394423 -0.000081177 0.000084380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712520 RMS 0.000452679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260374 RMS 0.000206853 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= -6.99D-05 DEPred=-7.85D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 3.7344D+00 2.1810D-01 Trust test= 8.91D-01 RLast= 7.27D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01339 0.01598 0.01751 0.01799 0.01804 Eigenvalues --- 0.01813 0.02067 0.02208 0.02453 0.02888 Eigenvalues --- 0.03918 0.04309 0.05067 0.06248 0.06728 Eigenvalues --- 0.07673 0.08069 0.10113 0.12242 0.13121 Eigenvalues --- 0.14402 0.15288 0.15984 0.15999 0.16002 Eigenvalues --- 0.16006 0.16267 0.18411 0.19617 0.21020 Eigenvalues --- 0.23364 0.25009 0.25406 0.32019 0.33709 Eigenvalues --- 0.33859 0.34163 0.34701 0.37219 0.37220 Eigenvalues --- 0.37232 0.37244 0.37350 0.40231 0.42197 Eigenvalues --- 0.42487 0.43667 0.44988 0.46699 0.53491 Eigenvalues --- 0.68445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.94573909D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88445 0.19511 -0.12158 0.04201 Iteration 1 RMS(Cart)= 0.00140945 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52473 -0.00012 0.00007 -0.00057 -0.00050 2.52423 R2 2.04038 0.00001 0.00003 0.00001 0.00005 2.04043 R3 2.04227 0.00002 0.00000 0.00005 0.00005 2.04232 R4 2.80618 -0.00005 0.00012 0.00023 0.00035 2.80653 R5 2.84812 -0.00020 -0.00015 -0.00047 -0.00062 2.84750 R6 2.51935 -0.00021 0.00006 -0.00078 -0.00072 2.51863 R7 2.89103 -0.00018 0.00013 -0.00011 0.00002 2.89105 R8 2.04363 -0.00001 0.00000 0.00000 0.00000 2.04363 R9 2.04370 0.00003 0.00002 0.00011 0.00013 2.04383 R10 2.08886 -0.00022 -0.00013 -0.00063 -0.00076 2.08811 R11 2.82311 0.00003 0.00005 -0.00008 -0.00004 2.82307 R12 3.55074 0.00006 0.00078 0.00120 0.00198 3.55273 R13 2.84831 0.00021 0.00033 0.00019 0.00052 2.84883 R14 2.09259 0.00024 -0.00005 0.00097 0.00092 2.09350 R15 2.73923 -0.00126 -0.00113 -0.00453 -0.00565 2.73358 R16 2.53984 -0.00107 -0.00055 -0.00090 -0.00146 2.53838 R17 2.04089 -0.00003 -0.00008 0.00006 -0.00002 2.04087 R18 2.04725 0.00012 0.00006 0.00008 0.00013 2.04738 R19 3.21001 -0.00058 -0.00010 -0.00274 -0.00285 3.20716 R20 2.75129 0.00034 -0.00036 0.00056 0.00020 2.75149 A1 2.15802 0.00007 -0.00005 0.00061 0.00056 2.15857 A2 2.15294 0.00011 0.00007 0.00084 0.00090 2.15383 A3 1.97221 -0.00018 -0.00003 -0.00142 -0.00145 1.97076 A4 2.18052 -0.00017 -0.00001 -0.00075 -0.00076 2.17976 A5 2.13706 0.00018 0.00001 0.00081 0.00082 2.13788 A6 1.96557 -0.00001 0.00000 -0.00007 -0.00007 1.96550 A7 2.19332 -0.00002 0.00011 -0.00021 -0.00009 2.19323 A8 1.95432 -0.00012 -0.00006 -0.00033 -0.00038 1.95394 A9 2.13553 0.00014 -0.00006 0.00054 0.00048 2.13601 A10 2.15301 0.00008 0.00004 0.00061 0.00065 2.15366 A11 2.15622 0.00007 0.00002 0.00052 0.00054 2.15676 A12 1.97395 -0.00014 -0.00006 -0.00113 -0.00119 1.97277 A13 1.98066 0.00002 0.00044 0.00040 0.00084 1.98150 A14 1.93911 0.00001 -0.00022 -0.00024 -0.00046 1.93866 A15 1.80373 -0.00018 0.00052 -0.00141 -0.00089 1.80283 A16 1.97752 0.00011 0.00020 0.00059 0.00080 1.97832 A17 1.92643 0.00013 -0.00057 0.00054 -0.00003 1.92640 A18 1.82146 -0.00013 -0.00046 -0.00008 -0.00055 1.82091 A19 1.89522 -0.00006 -0.00011 -0.00130 -0.00141 1.89381 A20 2.00015 -0.00012 -0.00012 -0.00138 -0.00150 1.99865 A21 1.84886 0.00013 0.00007 0.00201 0.00207 1.85093 A22 2.00655 0.00005 -0.00019 -0.00010 -0.00029 2.00626 A23 1.90164 0.00003 0.00014 0.00063 0.00078 1.90242 A24 1.80057 0.00000 0.00027 0.00061 0.00088 1.80145 A25 2.00988 0.00007 -0.00004 -0.00041 -0.00045 2.00943 A26 2.07761 0.00011 0.00001 0.00089 0.00089 2.07851 A27 2.19533 -0.00018 0.00006 -0.00055 -0.00050 2.19483 A28 2.02518 0.00009 0.00016 0.00044 0.00060 2.02578 A29 2.06975 0.00010 -0.00010 0.00041 0.00031 2.07006 A30 2.18754 -0.00019 -0.00006 -0.00083 -0.00090 2.18665 A31 1.68718 -0.00008 -0.00027 0.00043 0.00017 1.68735 A32 1.86464 -0.00029 -0.00062 -0.00258 -0.00320 1.86145 A33 1.94345 0.00008 0.00182 0.00066 0.00248 1.94593 A34 2.04207 0.00023 0.00031 0.00056 0.00087 2.04294 D1 -3.13404 -0.00001 0.00252 -0.00366 -0.00114 -3.13518 D2 0.01678 -0.00002 0.00161 -0.00171 -0.00010 0.01668 D3 -0.00025 0.00000 -0.00190 0.00147 -0.00043 -0.00069 D4 -3.13262 -0.00001 -0.00280 0.00342 0.00061 -3.13200 D5 0.10712 0.00010 -0.00069 0.00197 0.00128 0.10839 D6 -3.03888 0.00011 -0.00138 0.00384 0.00246 -3.03642 D7 -3.04291 0.00011 0.00013 0.00019 0.00032 -3.04259 D8 0.09427 0.00012 -0.00055 0.00206 0.00151 0.09579 D9 -0.09695 0.00005 0.00178 -0.00193 -0.00015 -0.09711 D10 -2.34931 -0.00013 0.00130 -0.00288 -0.00158 -2.35090 D11 1.98965 0.00010 0.00165 -0.00197 -0.00032 1.98933 D12 3.05283 0.00005 0.00097 -0.00019 0.00078 3.05361 D13 0.80048 -0.00013 0.00049 -0.00114 -0.00065 0.79983 D14 -1.14375 0.00010 0.00084 -0.00023 0.00061 -1.14313 D15 -3.13866 -0.00003 -0.00315 0.00226 -0.00089 -3.13956 D16 -0.00048 0.00008 0.00271 0.00085 0.00356 0.00308 D17 0.00776 -0.00004 -0.00240 0.00021 -0.00220 0.00557 D18 -3.13724 0.00007 0.00346 -0.00120 0.00226 -3.13499 D19 -0.93633 -0.00004 0.00030 -0.00253 -0.00224 -0.93857 D20 3.07667 0.00005 0.00075 -0.00011 0.00064 3.07730 D21 1.10394 0.00003 0.00044 -0.00139 -0.00095 1.10299 D22 2.20103 -0.00003 -0.00036 -0.00074 -0.00110 2.19993 D23 -0.06916 0.00006 0.00010 0.00168 0.00178 -0.06738 D24 -2.04189 0.00004 -0.00021 0.00040 0.00019 -2.04170 D25 -0.88739 0.00006 -0.00017 0.00046 0.00028 -0.88711 D26 2.29268 0.00008 -0.00003 -0.00002 -0.00005 2.29263 D27 -3.14142 -0.00008 -0.00078 -0.00039 -0.00117 3.14059 D28 0.03865 -0.00006 -0.00063 -0.00087 -0.00150 0.03715 D29 1.04548 -0.00021 0.00010 -0.00131 -0.00121 1.04427 D30 -2.05763 -0.00019 0.00024 -0.00179 -0.00154 -2.05918 D31 1.01886 0.00009 -0.00063 0.00147 0.00084 1.01969 D32 3.02130 0.00007 0.00106 0.00166 0.00271 3.02401 D33 -3.14082 0.00007 -0.00010 0.00139 0.00130 -3.13952 D34 -1.13838 0.00006 0.00159 0.00158 0.00317 -1.13520 D35 -1.01057 0.00019 -0.00042 0.00234 0.00191 -1.00866 D36 0.99187 0.00017 0.00127 0.00252 0.00379 0.99566 D37 0.91068 0.00013 0.00015 0.00210 0.00225 0.91293 D38 -2.25834 0.00006 0.00056 -0.00035 0.00021 -2.25813 D39 -3.10584 -0.00005 -0.00027 -0.00105 -0.00131 -3.10715 D40 0.00832 -0.00012 0.00014 -0.00349 -0.00335 0.00497 D41 -1.09546 0.00000 0.00006 0.00008 0.00014 -1.09532 D42 2.01870 -0.00007 0.00047 -0.00236 -0.00189 2.01681 D43 -1.11187 -0.00002 -0.00057 0.00220 0.00164 -1.11023 D44 0.92408 -0.00002 -0.00059 0.00205 0.00146 0.92554 D45 3.06375 0.00005 -0.00059 0.00259 0.00200 3.06575 D46 0.00154 -0.00008 -0.00016 -0.00120 -0.00135 0.00018 D47 3.10171 -0.00009 -0.00032 -0.00065 -0.00097 3.10074 D48 -3.11049 -0.00001 -0.00060 0.00141 0.00081 -3.10968 D49 -0.01032 -0.00002 -0.00076 0.00196 0.00120 -0.00912 D50 0.06960 -0.00010 0.00070 -0.00246 -0.00176 0.06783 D51 -1.86819 0.00024 0.00100 0.00002 0.00102 -1.86717 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.006345 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-1.055600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.434371 -0.996872 0.186210 2 6 0 -1.887222 0.196058 -0.062419 3 6 0 -2.632605 1.479825 -0.107369 4 6 0 -3.917846 1.643467 0.205252 5 1 0 0.167085 -0.561255 -0.227831 6 1 0 -1.872218 -1.918131 0.219807 7 6 0 -0.417111 0.369453 -0.343927 8 6 0 -1.745369 2.640741 -0.560817 9 1 0 -4.425287 2.597272 0.157522 10 6 0 -0.523230 2.681709 0.320864 11 6 0 0.144818 1.520951 0.424213 12 1 0 -2.274521 3.607739 -0.671303 13 1 0 -0.241447 3.615438 0.784660 14 1 0 1.061427 1.373978 0.982822 15 1 0 -3.487761 -1.139309 0.381386 16 1 0 -4.560797 0.838069 0.533419 17 16 0 -0.384455 0.943789 -2.133775 18 8 0 -1.339701 2.329255 -1.913929 19 8 0 0.997067 1.290698 -2.435535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335766 0.000000 3 C 2.501901 1.485151 0.000000 4 C 3.028605 2.508002 1.332799 0.000000 5 H 2.669974 2.195691 3.466811 4.662083 0.000000 6 H 1.079751 2.132996 3.497332 4.107284 2.490030 7 C 2.493437 1.506831 2.489438 3.765615 1.104980 8 C 3.776903 2.498999 1.529879 2.510194 3.744481 9 H 4.108825 3.500853 2.128982 1.081443 5.587009 10 C 4.147595 2.861090 2.465232 3.551722 3.360716 11 C 3.612242 2.474134 2.828135 4.070404 2.182026 12 H 4.686504 3.487163 2.230306 2.706885 4.851661 13 H 5.142029 3.888223 3.327792 4.211923 4.317036 14 H 4.298386 3.342837 3.852998 5.046821 2.451664 15 H 1.080747 2.131172 2.798220 2.821318 3.750092 16 H 2.830062 2.813398 2.130818 1.081549 4.989036 17 S 3.653854 2.666069 3.073733 4.294816 2.490376 18 O 4.083137 2.877221 2.378401 3.407061 3.669929 19 O 4.886848 3.892177 4.316324 5.590579 2.998759 6 7 8 9 10 6 H 0.000000 7 C 2.769147 0.000000 8 C 4.626962 2.640087 0.000000 9 H 5.187572 4.613036 2.774862 0.000000 10 C 4.794633 2.408264 1.507535 3.906387 0.000000 11 C 3.992180 1.493904 2.407700 4.702707 1.343253 12 H 5.611699 3.747485 1.107833 2.516701 2.215614 13 H 5.796452 3.441073 2.241010 4.351377 1.079981 14 H 4.475092 2.226075 3.444650 5.681690 2.158584 15 H 1.800736 3.497333 4.267606 3.858900 4.836557 16 H 3.863087 4.261394 3.517615 1.804012 4.443663 17 S 3.992916 1.880022 2.684387 4.930757 3.010793 18 O 4.782959 2.675239 1.446549 3.726068 2.405233 19 O 5.057690 2.687641 3.585825 6.150854 3.441504 11 12 13 14 15 11 C 0.000000 12 H 3.377579 0.000000 13 H 2.160092 2.500656 0.000000 14 H 1.083429 4.342162 2.600171 0.000000 15 H 4.502716 5.011444 5.771378 5.231965 0.000000 16 H 4.756161 3.788072 5.141371 5.665560 2.254893 17 S 2.675172 3.578799 3.959220 3.462486 4.505091 18 O 2.885145 2.013090 3.184778 3.881899 4.681194 19 O 2.992909 4.380010 4.160288 3.419977 5.826978 16 17 18 19 16 H 0.000000 17 S 4.956505 0.000000 18 O 4.311451 1.697158 0.000000 19 O 6.317391 1.456025 2.609820 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 -1.811278 2.043759 -0.016818 2 6 0 -1.075058 0.938895 -0.163536 3 6 0 -1.524372 -0.433595 0.182958 4 6 0 -2.751987 -0.773542 0.575070 5 1 0 0.651959 1.969770 -1.044315 6 1 0 -1.466566 3.032372 -0.280787 7 6 0 0.333013 0.969698 -0.699192 8 6 0 -0.397998 -1.458365 0.035788 9 1 0 -3.039218 -1.786820 0.820602 10 6 0 0.175724 -1.342634 -1.353497 11 6 0 0.544158 -0.103136 -1.717129 12 1 0 -0.669069 -2.486979 0.345252 13 1 0 0.283637 -2.234451 -1.952978 14 1 0 1.006669 0.160819 -2.660649 15 1 0 -2.818998 2.039782 0.373692 16 1 0 -3.563657 -0.066466 0.679866 17 16 0 1.367590 0.424546 0.772862 18 8 0 0.614966 -1.080052 0.996666 19 8 0 2.732607 0.271647 0.289792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645853 0.9795249 0.8643729 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2391866660 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000017 -0.000008 Ang= 0.01 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) = -0.340828278540E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9990 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 -0.000118351 -0.000056115 -0.000080826 2 6 0.000169105 0.000119939 -0.000188077 3 6 0.000019070 0.000010008 -0.000061937 4 6 -0.000090695 0.000038235 0.000238384 5 1 0.000012642 0.000103099 -0.000061070 6 1 -0.000025464 -0.000038916 0.000024296 7 6 0.000192569 -0.000381298 0.000309068 8 6 -0.000058416 0.000073267 -0.000163043 9 1 -0.000052666 -0.000026864 -0.000038891 10 6 0.000192383 0.000004393 0.000144290 11 6 -0.000203163 0.000203322 -0.000130341 12 1 -0.000134980 0.000106608 0.000125017 13 1 0.000027637 -0.000027166 0.000014575 14 1 0.000107739 0.000010002 0.000122925 15 1 -0.000001545 -0.000054321 0.000026263 16 1 -0.000051326 0.000007727 -0.000017973 17 16 -0.000410967 0.000008755 -0.000005187 18 8 0.000131972 -0.000107764 -0.000185158 19 8 0.000294457 0.000007087 -0.000072314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410967 RMS 0.000137052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296065 RMS 0.000072141 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= -1.11D-05 DEPred=-1.06D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 3.7344D+00 4.4847D-02 Trust test= 1.05D+00 RLast= 1.49D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01360 0.01603 0.01753 0.01799 0.01807 Eigenvalues --- 0.01849 0.02043 0.02233 0.02410 0.02879 Eigenvalues --- 0.03910 0.04409 0.05093 0.06238 0.06732 Eigenvalues --- 0.07675 0.08109 0.10276 0.12205 0.12604 Eigenvalues --- 0.14182 0.15258 0.15984 0.15999 0.16002 Eigenvalues --- 0.16005 0.16252 0.18463 0.20279 0.21023 Eigenvalues --- 0.25001 0.25057 0.25848 0.31983 0.33606 Eigenvalues --- 0.33722 0.33926 0.35029 0.37216 0.37225 Eigenvalues --- 0.37230 0.37242 0.37430 0.40583 0.42198 Eigenvalues --- 0.42688 0.43395 0.45762 0.46761 0.54578 Eigenvalues --- 0.70509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.18868062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09975 -0.05751 -0.09068 0.03304 0.01540 Iteration 1 RMS(Cart)= 0.00135046 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52423 0.00019 -0.00006 0.00050 0.00043 2.52467 R2 2.04043 0.00002 -0.00001 0.00008 0.00008 2.04051 R3 2.04232 0.00001 -0.00001 0.00008 0.00006 2.04238 R4 2.80653 0.00012 0.00006 0.00037 0.00043 2.80695 R5 2.84750 0.00004 -0.00020 0.00016 -0.00004 2.84746 R6 2.51863 0.00023 -0.00009 0.00062 0.00053 2.51916 R7 2.89105 0.00009 -0.00006 0.00023 0.00017 2.89122 R8 2.04363 0.00000 -0.00002 0.00006 0.00003 2.04366 R9 2.04383 0.00002 0.00001 0.00009 0.00010 2.04393 R10 2.08811 -0.00009 -0.00018 -0.00025 -0.00043 2.08768 R11 2.82307 0.00013 -0.00015 0.00016 0.00001 2.82308 R12 3.55273 0.00010 0.00105 -0.00003 0.00102 3.55375 R13 2.84883 0.00022 -0.00005 0.00025 0.00020 2.84902 R14 2.09350 0.00015 0.00021 0.00028 0.00050 2.09400 R15 2.73358 0.00021 0.00016 -0.00001 0.00015 2.73373 R16 2.53838 -0.00005 0.00011 -0.00062 -0.00051 2.53787 R17 2.04087 -0.00001 0.00005 -0.00008 -0.00003 2.04084 R18 2.04738 0.00015 0.00013 0.00026 0.00039 2.04777 R19 3.20716 0.00000 -0.00086 -0.00005 -0.00090 3.20626 R20 2.75149 0.00030 0.00028 0.00017 0.00045 2.75193 A1 2.15857 0.00002 0.00005 0.00024 0.00030 2.15887 A2 2.15383 0.00004 0.00015 0.00032 0.00047 2.15431 A3 1.97076 -0.00007 -0.00021 -0.00058 -0.00079 1.96997 A4 2.17976 -0.00010 -0.00029 -0.00024 -0.00053 2.17924 A5 2.13788 0.00004 0.00013 0.00014 0.00027 2.13815 A6 1.96550 0.00007 0.00015 0.00010 0.00025 1.96575 A7 2.19323 -0.00002 -0.00012 -0.00005 -0.00017 2.19306 A8 1.95394 -0.00004 0.00009 -0.00016 -0.00007 1.95387 A9 2.13601 0.00006 0.00004 0.00021 0.00024 2.13625 A10 2.15366 0.00003 0.00009 0.00026 0.00036 2.15402 A11 2.15676 0.00003 0.00006 0.00024 0.00030 2.15706 A12 1.97277 -0.00006 -0.00017 -0.00050 -0.00066 1.97211 A13 1.98150 0.00006 0.00039 0.00037 0.00076 1.98226 A14 1.93866 -0.00002 0.00017 0.00012 0.00029 1.93894 A15 1.80283 -0.00009 -0.00032 -0.00134 -0.00165 1.80118 A16 1.97832 0.00004 0.00033 0.00016 0.00051 1.97884 A17 1.92640 -0.00001 -0.00016 0.00015 -0.00001 1.92639 A18 1.82091 0.00001 -0.00059 0.00040 -0.00019 1.82072 A19 1.89381 -0.00002 0.00011 -0.00042 -0.00031 1.89350 A20 1.99865 -0.00004 -0.00021 -0.00050 -0.00071 1.99794 A21 1.85093 -0.00003 0.00001 0.00035 0.00036 1.85129 A22 2.00626 0.00000 0.00004 -0.00012 -0.00008 2.00618 A23 1.90242 0.00000 -0.00033 0.00003 -0.00030 1.90212 A24 1.80145 0.00010 0.00036 0.00080 0.00116 1.80261 A25 2.00943 0.00000 -0.00003 0.00000 -0.00003 2.00940 A26 2.07851 0.00004 0.00019 0.00026 0.00044 2.07895 A27 2.19483 -0.00004 -0.00018 -0.00025 -0.00043 2.19440 A28 2.02578 0.00005 0.00025 0.00044 0.00069 2.02646 A29 2.07006 0.00002 0.00004 0.00001 0.00006 2.07012 A30 2.18665 -0.00007 -0.00030 -0.00045 -0.00074 2.18590 A31 1.68735 0.00006 0.00017 0.00032 0.00049 1.68783 A32 1.86145 -0.00004 -0.00097 0.00050 -0.00047 1.86097 A33 1.94593 0.00001 0.00098 -0.00036 0.00061 1.94653 A34 2.04294 -0.00001 0.00019 -0.00009 0.00010 2.04304 D1 -3.13518 0.00003 -0.00033 0.00143 0.00111 -3.13408 D2 0.01668 0.00000 -0.00023 0.00156 0.00134 0.01802 D3 -0.00069 0.00000 0.00012 -0.00148 -0.00135 -0.00204 D4 -3.13200 -0.00003 0.00023 -0.00135 -0.00112 -3.13313 D5 0.10839 0.00005 -0.00046 0.00316 0.00271 0.11110 D6 -3.03642 0.00004 0.00010 0.00245 0.00255 -3.03386 D7 -3.04259 0.00008 -0.00055 0.00305 0.00250 -3.04009 D8 0.09579 0.00006 0.00001 0.00233 0.00234 0.09813 D9 -0.09711 0.00002 0.00040 -0.00147 -0.00107 -0.09818 D10 -2.35090 -0.00007 -0.00056 -0.00211 -0.00268 -2.35357 D11 1.98933 -0.00002 0.00020 -0.00195 -0.00175 1.98758 D12 3.05361 -0.00001 0.00049 -0.00135 -0.00087 3.05275 D13 0.79983 -0.00009 -0.00047 -0.00200 -0.00247 0.79736 D14 -1.14313 -0.00005 0.00029 -0.00183 -0.00154 -1.14467 D15 -3.13956 0.00004 0.00040 0.00154 0.00193 -3.13762 D16 0.00308 -0.00003 0.00034 -0.00109 -0.00075 0.00233 D17 0.00557 0.00005 -0.00022 0.00232 0.00210 0.00767 D18 -3.13499 -0.00002 -0.00028 -0.00030 -0.00058 -3.13557 D19 -0.93857 -0.00001 0.00028 -0.00150 -0.00122 -0.93979 D20 3.07730 0.00004 0.00029 -0.00056 -0.00027 3.07703 D21 1.10299 -0.00004 -0.00005 -0.00149 -0.00154 1.10145 D22 2.19993 -0.00002 0.00081 -0.00218 -0.00137 2.19856 D23 -0.06738 0.00003 0.00083 -0.00125 -0.00042 -0.06780 D24 -2.04170 -0.00005 0.00049 -0.00218 -0.00169 -2.04338 D25 -0.88711 0.00006 0.00066 0.00027 0.00093 -0.88618 D26 2.29263 0.00005 0.00077 0.00011 0.00087 2.29350 D27 3.14059 -0.00003 -0.00032 -0.00048 -0.00080 3.13979 D28 0.03715 -0.00004 -0.00022 -0.00065 -0.00086 0.03629 D29 1.04427 -0.00005 0.00007 -0.00102 -0.00095 1.04332 D30 -2.05918 -0.00006 0.00018 -0.00118 -0.00100 -2.06018 D31 1.01969 0.00001 -0.00001 0.00091 0.00091 1.02060 D32 3.02401 0.00003 0.00084 0.00078 0.00162 3.02563 D33 -3.13952 0.00002 0.00018 0.00065 0.00084 -3.13869 D34 -1.13520 0.00004 0.00103 0.00051 0.00155 -1.13366 D35 -1.00866 0.00006 0.00017 0.00116 0.00133 -1.00733 D36 0.99566 0.00008 0.00101 0.00103 0.00204 0.99770 D37 0.91293 -0.00001 -0.00013 -0.00003 -0.00016 0.91277 D38 -2.25813 0.00000 -0.00075 0.00024 -0.00051 -2.25864 D39 -3.10715 -0.00007 -0.00028 -0.00119 -0.00146 -3.10862 D40 0.00497 -0.00006 -0.00090 -0.00092 -0.00182 0.00315 D41 -1.09532 0.00005 -0.00002 -0.00023 -0.00025 -1.09557 D42 2.01681 0.00005 -0.00065 0.00004 -0.00061 2.01620 D43 -1.11023 0.00001 0.00031 0.00077 0.00108 -1.10915 D44 0.92554 -0.00003 0.00028 0.00047 0.00076 0.92630 D45 3.06575 0.00002 0.00037 0.00080 0.00117 3.06692 D46 0.00018 0.00000 -0.00034 0.00052 0.00018 0.00036 D47 3.10074 0.00001 -0.00044 0.00070 0.00026 3.10100 D48 -3.10968 -0.00001 0.00033 0.00022 0.00054 -3.10914 D49 -0.00912 0.00000 0.00023 0.00040 0.00063 -0.00849 D50 0.06783 -0.00003 -0.00024 -0.00084 -0.00108 0.06676 D51 -1.86717 -0.00001 0.00049 -0.00144 -0.00094 -1.86811 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.005049 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-1.918931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435001 -0.997153 0.183750 2 6 0 -1.886854 0.196003 -0.062820 3 6 0 -2.632314 1.480013 -0.106995 4 6 0 -3.917464 1.643580 0.207240 5 1 0 0.168136 -0.560820 -0.226392 6 1 0 -1.873446 -1.918802 0.217975 7 6 0 -0.416437 0.369363 -0.342636 8 6 0 -1.745341 2.640873 -0.561403 9 1 0 -4.425830 2.596865 0.158555 10 6 0 -0.523192 2.682397 0.320415 11 6 0 0.144627 1.521893 0.424597 12 1 0 -2.275331 3.607766 -0.671425 13 1 0 -0.240837 3.616286 0.783509 14 1 0 1.061224 1.375932 0.983893 15 1 0 -3.488458 -1.139646 0.378715 16 1 0 -4.560397 0.838182 0.535611 17 16 0 -0.384769 0.943068 -2.133272 18 8 0 -1.339099 2.328715 -1.914272 19 8 0 0.997239 1.288362 -2.435795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335996 0.000000 3 C 2.501962 1.485376 0.000000 4 C 3.028485 2.508344 1.333082 0.000000 5 H 2.671129 2.196024 3.467244 4.662569 0.000000 6 H 1.079793 2.133407 3.497632 4.107151 2.491914 7 C 2.493802 1.506810 2.489816 3.766057 1.104753 8 C 3.777052 2.499200 1.529969 2.510682 3.744926 9 H 4.108649 3.501363 2.129453 1.081460 5.587815 10 C 4.148829 2.861572 2.465117 3.551483 3.360862 11 C 3.613597 2.474363 2.827675 4.069721 2.182209 12 H 4.686374 3.487326 2.230101 2.706784 4.852391 13 H 5.143723 3.888956 3.328036 4.212035 4.316871 14 H 4.300622 3.343501 3.852673 5.046004 2.452224 15 H 1.080780 2.131677 2.798483 2.821311 3.751250 16 H 2.830118 2.813955 2.131289 1.081599 4.989678 17 S 3.651917 2.664796 3.073364 4.295189 2.490698 18 O 4.082169 2.876869 2.378856 3.408547 3.670165 19 O 4.885271 3.891305 4.316677 5.591612 2.998057 6 7 8 9 10 6 H 0.000000 7 C 2.769992 0.000000 8 C 4.627578 2.640758 0.000000 9 H 5.187431 4.613912 2.775841 0.000000 10 C 4.796323 2.408560 1.507639 3.906929 0.000000 11 C 3.994208 1.493909 2.407548 4.702703 1.342984 12 H 5.612085 3.748446 1.108096 2.517028 2.215862 13 H 5.798486 3.441155 2.241373 4.352465 1.079967 14 H 4.478190 2.226284 3.444535 5.681515 2.158107 15 H 1.800329 3.497823 4.267857 3.858581 4.837790 16 H 3.862843 4.261867 3.518192 1.803675 4.443699 17 S 3.991844 1.880563 2.684115 4.931296 3.010815 18 O 4.782615 2.675894 1.446627 3.727791 2.405124 19 O 5.056603 2.687816 3.586695 6.152439 3.442636 11 12 13 14 15 11 C 0.000000 12 H 3.377621 0.000000 13 H 2.159602 2.501214 0.000000 14 H 1.083636 4.342091 2.598981 0.000000 15 H 4.503909 5.011226 5.773195 5.233925 0.000000 16 H 4.755737 3.788015 5.141781 5.665046 2.255099 17 S 2.675443 3.579363 3.959094 3.463378 4.503405 18 O 2.884911 2.014242 3.184657 3.881843 4.680498 19 O 2.993882 4.382049 4.161248 3.421408 5.825647 16 17 18 19 16 H 0.000000 17 S 4.956794 0.000000 18 O 4.312816 1.696681 0.000000 19 O 6.318167 1.456261 2.610134 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 -1.809379 2.044727 -0.017797 2 6 0 -1.073995 0.939085 -0.164935 3 6 0 -1.524554 -0.432832 0.183183 4 6 0 -2.753159 -0.771355 0.574384 5 1 0 0.653326 1.967088 -1.049296 6 1 0 -1.464966 3.033002 -0.283591 7 6 0 0.333485 0.968245 -0.702174 8 6 0 -0.398488 -1.458459 0.038723 9 1 0 -3.041326 -1.783655 0.822910 10 6 0 0.175366 -1.345915 -1.350882 11 6 0 0.543929 -0.107526 -1.717159 12 1 0 -0.671126 -2.486416 0.349928 13 1 0 0.283662 -2.238860 -1.948586 14 1 0 1.006386 0.153584 -2.661734 15 1 0 -2.817069 2.042026 0.372892 16 1 0 -3.564519 -0.063640 0.677786 17 16 0 1.367186 0.425445 0.772054 18 8 0 0.614927 -1.078393 0.998552 19 8 0 2.732752 0.272634 0.289794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6642476 0.9796132 0.8643235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2254434930 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000853 0.000038 0.000195 Ang= 0.10 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) = -0.340851241419E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9990 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 0.000045809 0.000155092 0.000042680 2 6 -0.000062455 -0.000077343 -0.000016786 3 6 -0.000230843 -0.000051749 -0.000022182 4 6 0.000192230 -0.000032735 -0.000029679 5 1 0.000026638 0.000050720 -0.000023340 6 1 -0.000000595 0.000006057 -0.000048590 7 6 -0.000002257 -0.000142820 0.000146284 8 6 -0.000122968 0.000112298 -0.000016280 9 1 0.000029903 -0.000009840 0.000025037 10 6 -0.000027989 0.000244391 0.000035708 11 6 0.000068227 -0.000162929 -0.000039639 12 1 -0.000009472 -0.000018790 0.000032542 13 1 -0.000019938 0.000010021 0.000011019 14 1 0.000057338 -0.000030127 0.000064577 15 1 0.000009809 0.000004898 -0.000052859 16 1 0.000031270 0.000013209 0.000021705 17 16 -0.000031848 -0.000100317 -0.000025094 18 8 -0.000028107 0.000048158 -0.000071683 19 8 0.000075247 -0.000018194 -0.000033422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244391 RMS 0.000078113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258962 RMS 0.000051607 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= -2.30D-06 DEPred=-1.92D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 3.7344D+00 3.1955D-02 Trust test= 1.20D+00 RLast= 1.07D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00843 0.01606 0.01733 0.01798 0.01808 Eigenvalues --- 0.01952 0.02186 0.02240 0.02481 0.02800 Eigenvalues --- 0.03482 0.04409 0.05132 0.06221 0.06512 Eigenvalues --- 0.07673 0.08098 0.10273 0.12098 0.12887 Eigenvalues --- 0.14266 0.15481 0.15986 0.15999 0.16001 Eigenvalues --- 0.16011 0.16297 0.18462 0.19938 0.20967 Eigenvalues --- 0.24923 0.25004 0.25871 0.32698 0.33552 Eigenvalues --- 0.33727 0.33938 0.34972 0.37216 0.37227 Eigenvalues --- 0.37231 0.37260 0.37362 0.40859 0.42200 Eigenvalues --- 0.42497 0.45510 0.45892 0.52503 0.60869 Eigenvalues --- 0.68879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.70251986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06963 0.06500 -0.10393 -0.06335 0.03265 Iteration 1 RMS(Cart)= 0.00250223 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52467 -0.00018 -0.00005 -0.00019 -0.00024 2.52443 R2 2.04051 -0.00001 0.00000 0.00003 0.00003 2.04055 R3 2.04238 -0.00002 0.00000 0.00000 0.00001 2.04239 R4 2.80695 -0.00003 0.00007 0.00011 0.00018 2.80713 R5 2.84746 -0.00001 -0.00013 0.00011 -0.00002 2.84744 R6 2.51916 -0.00024 -0.00008 -0.00025 -0.00033 2.51883 R7 2.89122 0.00002 -0.00002 0.00017 0.00015 2.89137 R8 2.04366 -0.00002 -0.00001 -0.00001 -0.00002 2.04364 R9 2.04393 -0.00002 0.00002 0.00000 0.00002 2.04394 R10 2.08768 -0.00003 -0.00017 -0.00017 -0.00033 2.08735 R11 2.82308 0.00004 -0.00006 0.00013 0.00007 2.82315 R12 3.55375 0.00005 0.00056 -0.00009 0.00047 3.55422 R13 2.84902 0.00009 0.00002 0.00027 0.00028 2.84931 R14 2.09400 -0.00002 0.00021 0.00006 0.00027 2.09427 R15 2.73373 0.00010 -0.00032 0.00006 -0.00026 2.73347 R16 2.53787 0.00026 -0.00007 0.00011 0.00005 2.53792 R17 2.04084 0.00001 0.00003 -0.00003 0.00000 2.04084 R18 2.04777 0.00009 0.00009 0.00028 0.00038 2.04815 R19 3.20626 0.00014 -0.00063 0.00041 -0.00022 3.20604 R20 2.75193 0.00007 0.00021 0.00004 0.00025 2.75218 A1 2.15887 -0.00001 0.00009 0.00011 0.00021 2.15908 A2 2.15431 0.00000 0.00017 0.00015 0.00032 2.15463 A3 1.96997 0.00001 -0.00026 -0.00025 -0.00051 1.96946 A4 2.17924 -0.00005 -0.00022 -0.00019 -0.00041 2.17883 A5 2.13815 -0.00001 0.00014 0.00006 0.00020 2.13835 A6 1.96575 0.00006 0.00008 0.00013 0.00020 1.96596 A7 2.19306 -0.00003 -0.00008 -0.00012 -0.00020 2.19286 A8 1.95387 0.00003 0.00000 0.00001 0.00001 1.95388 A9 2.13625 0.00000 0.00008 0.00010 0.00019 2.13644 A10 2.15402 -0.00001 0.00011 0.00010 0.00022 2.15423 A11 2.15706 -0.00001 0.00009 0.00008 0.00017 2.15724 A12 1.97211 0.00002 -0.00021 -0.00018 -0.00039 1.97172 A13 1.98226 0.00004 0.00025 0.00040 0.00065 1.98291 A14 1.93894 0.00000 0.00006 0.00017 0.00023 1.93917 A15 1.80118 -0.00006 -0.00037 -0.00126 -0.00163 1.79955 A16 1.97884 -0.00001 0.00023 0.00000 0.00024 1.97907 A17 1.92639 -0.00002 -0.00003 0.00010 0.00007 1.92646 A18 1.82072 0.00004 -0.00025 0.00048 0.00022 1.82095 A19 1.89350 -0.00001 -0.00010 -0.00043 -0.00053 1.89297 A20 1.99794 0.00002 -0.00027 -0.00027 -0.00054 1.99740 A21 1.85129 -0.00005 0.00022 0.00024 0.00045 1.85175 A22 2.00618 -0.00001 -0.00001 -0.00005 -0.00006 2.00612 A23 1.90212 0.00003 -0.00010 0.00002 -0.00008 1.90204 A24 1.80261 0.00004 0.00031 0.00059 0.00090 1.80351 A25 2.00940 -0.00003 -0.00005 -0.00005 -0.00010 2.00930 A26 2.07895 0.00000 0.00019 0.00006 0.00025 2.07920 A27 2.19440 0.00003 -0.00015 0.00000 -0.00015 2.19426 A28 2.02646 -0.00001 0.00019 0.00028 0.00047 2.02694 A29 2.07012 -0.00001 0.00006 -0.00012 -0.00007 2.07005 A30 2.18590 0.00002 -0.00025 -0.00015 -0.00040 2.18550 A31 1.68783 0.00002 0.00015 0.00023 0.00038 1.68821 A32 1.86097 0.00000 -0.00067 0.00077 0.00010 1.86108 A33 1.94653 0.00003 0.00049 -0.00040 0.00008 1.94662 A34 2.04304 -0.00001 0.00012 -0.00007 0.00005 2.04310 D1 -3.13408 -0.00004 -0.00053 -0.00137 -0.00190 -3.13598 D2 0.01802 -0.00004 -0.00029 -0.00059 -0.00089 0.01713 D3 -0.00204 0.00004 0.00024 0.00082 0.00106 -0.00098 D4 -3.13313 0.00004 0.00047 0.00160 0.00207 -3.13106 D5 0.11110 0.00005 0.00020 0.00462 0.00482 0.11591 D6 -3.03386 0.00003 0.00059 0.00302 0.00361 -3.03026 D7 -3.04009 0.00005 -0.00001 0.00390 0.00389 -3.03620 D8 0.09813 0.00003 0.00038 0.00231 0.00269 0.10082 D9 -0.09818 0.00000 -0.00010 -0.00208 -0.00218 -0.10036 D10 -2.35357 -0.00002 -0.00069 -0.00258 -0.00327 -2.35684 D11 1.98758 -0.00004 -0.00023 -0.00256 -0.00279 1.98479 D12 3.05275 0.00000 0.00011 -0.00139 -0.00128 3.05147 D13 0.79736 -0.00002 -0.00048 -0.00188 -0.00237 0.79499 D14 -1.14467 -0.00003 -0.00003 -0.00186 -0.00189 -1.14656 D15 -3.13762 -0.00004 0.00067 -0.00180 -0.00113 -3.13876 D16 0.00233 0.00002 -0.00001 0.00075 0.00074 0.00307 D17 0.00767 -0.00002 0.00024 -0.00005 0.00020 0.00786 D18 -3.13557 0.00004 -0.00044 0.00251 0.00207 -3.13350 D19 -0.93979 -0.00002 -0.00023 -0.00147 -0.00169 -0.94148 D20 3.07703 0.00000 0.00009 -0.00081 -0.00071 3.07632 D21 1.10145 -0.00002 -0.00028 -0.00153 -0.00181 1.09965 D22 2.19856 -0.00004 0.00015 -0.00300 -0.00286 2.19571 D23 -0.06780 -0.00002 0.00047 -0.00234 -0.00188 -0.06968 D24 -2.04338 -0.00004 0.00009 -0.00307 -0.00297 -2.04635 D25 -0.88618 0.00004 0.00038 0.00024 0.00062 -0.88556 D26 2.29350 0.00002 0.00035 0.00002 0.00038 2.29388 D27 3.13979 -0.00001 -0.00022 -0.00046 -0.00068 3.13911 D28 0.03629 -0.00003 -0.00025 -0.00068 -0.00093 0.03536 D29 1.04332 -0.00001 -0.00015 -0.00090 -0.00105 1.04227 D30 -2.06018 -0.00003 -0.00017 -0.00112 -0.00129 -2.06147 D31 1.02060 -0.00002 0.00019 0.00079 0.00098 1.02158 D32 3.02563 0.00002 0.00059 0.00065 0.00124 3.02687 D33 -3.13869 -0.00001 0.00026 0.00058 0.00084 -3.13785 D34 -1.13366 0.00003 0.00066 0.00044 0.00110 -1.13256 D35 -1.00733 -0.00001 0.00037 0.00092 0.00129 -1.00604 D36 0.99770 0.00003 0.00077 0.00078 0.00155 0.99925 D37 0.91277 -0.00003 0.00014 -0.00019 -0.00006 0.91271 D38 -2.25864 -0.00001 -0.00034 0.00035 0.00001 -2.25863 D39 -3.10862 -0.00003 -0.00033 -0.00098 -0.00131 -3.10992 D40 0.00315 -0.00002 -0.00080 -0.00044 -0.00124 0.00191 D41 -1.09557 0.00002 -0.00001 -0.00026 -0.00027 -1.09584 D42 2.01620 0.00004 -0.00049 0.00029 -0.00020 2.01600 D43 -1.10915 0.00003 0.00041 0.00080 0.00121 -1.10795 D44 0.92630 0.00000 0.00035 0.00044 0.00079 0.92709 D45 3.06692 0.00002 0.00047 0.00072 0.00118 3.06810 D46 0.00036 0.00000 -0.00024 0.00058 0.00035 0.00070 D47 3.10100 0.00002 -0.00020 0.00082 0.00062 3.10162 D48 -3.10914 -0.00002 0.00027 0.00000 0.00026 -3.10887 D49 -0.00849 0.00000 0.00030 0.00024 0.00054 -0.00796 D50 0.06676 0.00000 -0.00039 -0.00070 -0.00110 0.06566 D51 -1.86811 -0.00002 0.00014 -0.00156 -0.00141 -1.86952 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.011506 0.001800 NO RMS Displacement 0.002502 0.001200 NO Predicted change in Energy=-1.296540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435551 -0.997205 0.180955 2 6 0 -1.886568 0.195971 -0.062963 3 6 0 -2.632099 1.480052 -0.106997 4 6 0 -3.916427 1.643762 0.209783 5 1 0 0.169226 -0.560215 -0.223458 6 1 0 -1.874795 -1.919419 0.213593 7 6 0 -0.415781 0.369353 -0.340753 8 6 0 -1.745554 2.640732 -0.562962 9 1 0 -4.424952 2.597003 0.162220 10 6 0 -0.523766 2.683541 0.319552 11 6 0 0.144064 1.523175 0.425502 12 1 0 -2.276374 3.607281 -0.673439 13 1 0 -0.241606 3.617921 0.781770 14 1 0 1.060248 1.378205 0.986116 15 1 0 -3.489564 -1.140071 0.372626 16 1 0 -4.558523 0.838865 0.541040 17 16 0 -0.384607 0.941136 -2.132276 18 8 0 -1.338433 2.327277 -1.915120 19 8 0 0.997517 1.285513 -2.435941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335869 0.000000 3 C 2.501668 1.485469 0.000000 4 C 3.027958 2.508150 1.332909 0.000000 5 H 2.671960 2.196330 3.467517 4.662378 0.000000 6 H 1.079811 2.133423 3.497526 4.106645 2.493285 7 C 2.493818 1.506799 2.490052 3.765863 1.104577 8 C 3.776783 2.499348 1.530048 2.510732 3.745358 9 H 4.108089 3.501293 2.129408 1.081448 5.587776 10 C 4.149942 2.862088 2.464832 3.550118 3.361109 11 C 3.614765 2.474578 2.827100 4.068004 2.182269 12 H 4.685789 3.487358 2.229911 2.706523 4.852985 13 H 5.145266 3.889629 3.327890 4.210556 4.316954 14 H 4.302495 3.343945 3.852103 5.043858 2.452440 15 H 1.080784 2.131747 2.798272 2.821073 3.752106 16 H 2.829809 2.813800 2.131239 1.081608 4.989338 17 S 3.648913 2.663308 3.073012 4.295657 2.490858 18 O 4.080365 2.876353 2.379218 3.410053 3.670473 19 O 4.883124 3.890511 4.316937 5.592409 2.997976 6 7 8 9 10 6 H 0.000000 7 C 2.770288 0.000000 8 C 4.627603 2.641369 0.000000 9 H 5.186907 4.613985 2.776144 0.000000 10 C 4.798306 2.408968 1.507789 3.905316 0.000000 11 C 3.996517 1.493948 2.407623 4.700886 1.343008 12 H 5.611818 3.749221 1.108239 2.517018 2.216069 13 H 5.801057 3.441451 2.241665 4.350460 1.079966 14 H 4.481695 2.226438 3.444727 5.679058 2.158081 15 H 1.800043 3.497916 4.267478 3.858101 4.839296 16 H 3.862350 4.261491 3.518286 1.803440 4.441975 17 S 3.988299 1.880813 2.683942 4.932645 3.011113 18 O 4.780537 2.676450 1.446490 3.730241 2.405071 19 O 5.053889 2.688228 3.587353 6.154155 3.444057 11 12 13 14 15 11 C 0.000000 12 H 3.377823 0.000000 13 H 2.159543 2.501605 0.000000 14 H 1.083835 4.342344 2.598636 0.000000 15 H 4.505434 5.010333 5.775389 5.236304 0.000000 16 H 4.753520 3.787782 5.139735 5.662117 2.255487 17 S 2.675909 3.579848 3.959456 3.464535 4.499635 18 O 2.884942 2.014923 3.184652 3.882214 4.677997 19 O 2.995450 4.383535 4.162838 3.423887 5.822835 16 17 18 19 16 H 0.000000 17 S 4.957685 0.000000 18 O 4.314751 1.696563 0.000000 19 O 6.319137 1.456392 2.610208 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 -1.806340 2.045954 -0.019469 2 6 0 -1.072749 0.939311 -0.166880 3 6 0 -1.524775 -0.431458 0.184240 4 6 0 -2.754313 -0.767950 0.573671 5 1 0 0.654678 1.963052 -1.056721 6 1 0 -1.460873 3.033765 -0.285689 7 6 0 0.333978 0.965871 -0.706192 8 6 0 -0.399306 -1.458382 0.043558 9 1 0 -3.044198 -1.779400 0.823604 10 6 0 0.174052 -1.350842 -1.346811 11 6 0 0.542923 -0.113801 -1.717395 12 1 0 -0.673449 -2.485133 0.357914 13 1 0 0.281775 -2.245728 -1.941708 14 1 0 1.004657 0.143687 -2.663545 15 1 0 -2.812797 2.045469 0.374406 16 1 0 -3.565707 -0.059624 0.672621 17 16 0 1.367052 0.427186 0.770301 18 8 0 0.614763 -1.075791 1.001484 19 8 0 2.733020 0.272880 0.289262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640694 0.9798608 0.8643426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2232290399 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001273 -0.000049 0.000343 Ang= 0.15 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) = -0.340864039163E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9990 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 -0.000028349 -0.000067533 -0.000111501 2 6 -0.000043833 0.000033094 0.000018548 3 6 0.000023471 -0.000085560 -0.000052548 4 6 0.000005174 0.000029552 0.000128398 5 1 0.000035173 0.000002256 0.000004807 6 1 0.000034621 0.000026391 0.000026164 7 6 -0.000107477 0.000089877 0.000084372 8 6 -0.000117306 0.000121028 0.000132134 9 1 0.000025297 0.000002998 -0.000024738 10 6 -0.000072896 0.000170837 -0.000027209 11 6 0.000139459 -0.000200596 -0.000007417 12 1 0.000071388 -0.000083333 -0.000036160 13 1 -0.000041877 0.000009497 0.000000651 14 1 -0.000009833 -0.000030928 -0.000001619 15 1 0.000012428 0.000042432 0.000016907 16 1 0.000025453 -0.000012842 -0.000030088 17 16 0.000201088 -0.000119482 -0.000068611 18 8 -0.000095374 0.000111878 -0.000061855 19 8 -0.000056605 -0.000039566 0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201088 RMS 0.000076297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200840 RMS 0.000036916 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= -1.28D-06 DEPred=-1.30D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 3.7344D+00 3.8790D-02 Trust test= 9.87D-01 RLast= 1.29D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00527 0.01601 0.01737 0.01798 0.01818 Eigenvalues --- 0.02023 0.02227 0.02314 0.02693 0.02994 Eigenvalues --- 0.03436 0.04416 0.05213 0.06248 0.06745 Eigenvalues --- 0.07663 0.08059 0.10127 0.12381 0.13443 Eigenvalues --- 0.14380 0.15460 0.15986 0.15999 0.16002 Eigenvalues --- 0.16010 0.16315 0.18433 0.19923 0.21003 Eigenvalues --- 0.25000 0.25306 0.25773 0.32299 0.33716 Eigenvalues --- 0.33893 0.34902 0.35428 0.37213 0.37227 Eigenvalues --- 0.37234 0.37273 0.37498 0.40883 0.42199 Eigenvalues --- 0.42443 0.45398 0.45952 0.54022 0.60531 Eigenvalues --- 0.68813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.87487281D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17262 -0.01549 -0.23537 0.06733 0.01090 Iteration 1 RMS(Cart)= 0.00193741 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52443 -0.00002 0.00007 -0.00020 -0.00014 2.52429 R2 2.04055 0.00000 0.00002 -0.00001 0.00001 2.04056 R3 2.04239 -0.00001 0.00001 -0.00003 -0.00002 2.04236 R4 2.80713 -0.00005 0.00007 -0.00013 -0.00006 2.80707 R5 2.84744 -0.00002 0.00003 -0.00003 -0.00001 2.84743 R6 2.51883 -0.00003 0.00008 -0.00028 -0.00020 2.51864 R7 2.89137 0.00000 0.00008 0.00003 0.00011 2.89148 R8 2.04364 -0.00001 0.00000 -0.00002 -0.00003 2.04361 R9 2.04394 -0.00001 0.00000 -0.00003 -0.00002 2.04392 R10 2.08735 0.00002 -0.00009 -0.00001 -0.00009 2.08725 R11 2.82315 -0.00005 0.00005 0.00001 0.00006 2.82322 R12 3.55422 0.00003 0.00005 -0.00027 -0.00023 3.55400 R13 2.84931 -0.00002 0.00010 0.00009 0.00020 2.84951 R14 2.09427 -0.00010 0.00004 -0.00017 -0.00013 2.09414 R15 2.73347 0.00008 0.00033 -0.00051 -0.00018 2.73329 R16 2.53792 0.00020 -0.00002 0.00026 0.00024 2.53816 R17 2.04084 0.00000 -0.00001 -0.00002 -0.00003 2.04081 R18 2.04815 -0.00001 0.00014 0.00002 0.00016 2.04831 R19 3.20604 0.00017 0.00013 0.00046 0.00059 3.20663 R20 2.75218 -0.00007 0.00007 -0.00004 0.00003 2.75221 A1 2.15908 -0.00002 0.00002 -0.00004 -0.00002 2.15905 A2 2.15463 -0.00003 0.00006 -0.00005 0.00001 2.15464 A3 1.96946 0.00005 -0.00007 0.00008 0.00000 1.96947 A4 2.17883 0.00002 -0.00009 0.00005 -0.00004 2.17879 A5 2.13835 -0.00003 0.00000 0.00005 0.00005 2.13840 A6 1.96596 0.00001 0.00009 -0.00010 -0.00001 1.96594 A7 2.19286 0.00000 -0.00004 -0.00002 -0.00006 2.19280 A8 1.95388 0.00003 0.00001 -0.00002 -0.00001 1.95386 A9 2.13644 -0.00003 0.00003 0.00004 0.00007 2.13651 A10 2.15423 -0.00002 0.00003 -0.00004 0.00000 2.15423 A11 2.15724 -0.00002 0.00003 -0.00004 -0.00001 2.15722 A12 1.97172 0.00004 -0.00006 0.00008 0.00002 1.97173 A13 1.98291 0.00001 0.00022 0.00011 0.00033 1.98324 A14 1.93917 0.00002 0.00007 0.00024 0.00031 1.93948 A15 1.79955 0.00001 -0.00037 -0.00052 -0.00089 1.79866 A16 1.97907 -0.00003 0.00008 -0.00026 -0.00019 1.97888 A17 1.92646 -0.00003 -0.00009 0.00003 -0.00005 1.92641 A18 1.82095 0.00003 0.00002 0.00040 0.00043 1.82137 A19 1.89297 -0.00001 -0.00007 -0.00051 -0.00058 1.89239 A20 1.99740 0.00003 -0.00011 0.00003 -0.00008 1.99732 A21 1.85175 -0.00001 -0.00001 0.00049 0.00047 1.85222 A22 2.00612 -0.00001 -0.00005 -0.00003 -0.00007 2.00605 A23 1.90204 0.00001 -0.00010 0.00024 0.00014 1.90218 A24 1.80351 -0.00002 0.00035 -0.00010 0.00024 1.80375 A25 2.00930 -0.00002 0.00000 -0.00013 -0.00012 2.00918 A26 2.07920 -0.00003 0.00003 -0.00007 -0.00004 2.07916 A27 2.19426 0.00005 -0.00003 0.00021 0.00018 2.19444 A28 2.02694 -0.00003 0.00016 -0.00006 0.00010 2.02704 A29 2.07005 -0.00002 -0.00005 -0.00008 -0.00013 2.06992 A30 2.18550 0.00004 -0.00011 0.00015 0.00004 2.18554 A31 1.68821 -0.00002 0.00010 -0.00010 0.00000 1.68821 A32 1.86108 0.00000 0.00014 0.00017 0.00031 1.86139 A33 1.94662 0.00003 0.00010 -0.00020 -0.00010 1.94652 A34 2.04310 -0.00003 -0.00003 -0.00002 -0.00005 2.04304 D1 -3.13598 0.00003 0.00000 0.00100 0.00100 -3.13498 D2 0.01713 0.00003 -0.00002 0.00140 0.00139 0.01852 D3 -0.00098 -0.00002 0.00007 -0.00091 -0.00085 -0.00182 D4 -3.13106 -0.00002 0.00005 -0.00051 -0.00045 -3.13151 D5 0.11591 0.00003 0.00111 0.00326 0.00437 0.12028 D6 -3.03026 0.00002 0.00067 0.00242 0.00309 -3.02717 D7 -3.03620 0.00003 0.00112 0.00289 0.00401 -3.03219 D8 0.10082 0.00002 0.00068 0.00205 0.00273 0.10354 D9 -0.10036 -0.00001 -0.00032 -0.00169 -0.00200 -0.10236 D10 -2.35684 0.00001 -0.00068 -0.00162 -0.00230 -2.35914 D11 1.98479 -0.00004 -0.00054 -0.00192 -0.00246 1.98233 D12 3.05147 -0.00002 -0.00033 -0.00133 -0.00165 3.04981 D13 0.79499 0.00000 -0.00069 -0.00126 -0.00195 0.79304 D14 -1.14656 -0.00004 -0.00055 -0.00156 -0.00211 -1.14867 D15 -3.13876 0.00001 0.00010 0.00013 0.00022 -3.13854 D16 0.00307 -0.00003 -0.00030 -0.00105 -0.00135 0.00172 D17 0.00786 0.00002 0.00058 0.00105 0.00163 0.00949 D18 -3.13350 -0.00002 0.00018 -0.00012 0.00006 -3.13344 D19 -0.94148 -0.00002 -0.00032 -0.00167 -0.00199 -0.94347 D20 3.07632 -0.00002 -0.00011 -0.00121 -0.00132 3.07500 D21 1.09965 -0.00001 -0.00047 -0.00139 -0.00186 1.09778 D22 2.19571 -0.00002 -0.00074 -0.00248 -0.00322 2.19248 D23 -0.06968 -0.00003 -0.00054 -0.00202 -0.00255 -0.07223 D24 -2.04635 -0.00002 -0.00089 -0.00220 -0.00310 -2.04945 D25 -0.88556 0.00001 0.00019 -0.00004 0.00015 -0.88541 D26 2.29388 -0.00001 0.00014 -0.00036 -0.00022 2.29366 D27 3.13911 0.00000 -0.00025 -0.00018 -0.00042 3.13868 D28 0.03536 -0.00001 -0.00030 -0.00049 -0.00079 0.03457 D29 1.04227 0.00003 -0.00020 -0.00034 -0.00053 1.04174 D30 -2.06147 0.00002 -0.00024 -0.00066 -0.00090 -2.06237 D31 1.02158 -0.00001 0.00014 0.00040 0.00054 1.02211 D32 3.02687 0.00002 0.00033 0.00018 0.00051 3.02738 D33 -3.13785 -0.00001 0.00015 0.00024 0.00038 -3.13747 D34 -1.13256 0.00002 0.00034 0.00002 0.00036 -1.13220 D35 -1.00604 -0.00004 0.00020 0.00018 0.00039 -1.00565 D36 0.99925 -0.00001 0.00039 -0.00003 0.00036 0.99962 D37 0.91271 -0.00002 -0.00018 0.00027 0.00010 0.91281 D38 -2.25863 -0.00001 0.00009 0.00061 0.00070 -2.25794 D39 -3.10992 0.00000 -0.00042 -0.00017 -0.00058 -3.11051 D40 0.00191 0.00002 -0.00016 0.00017 0.00002 0.00193 D41 -1.09584 -0.00001 -0.00008 -0.00015 -0.00023 -1.09607 D42 2.01600 0.00001 0.00019 0.00019 0.00037 2.01637 D43 -1.10795 0.00002 0.00017 0.00036 0.00053 -1.10742 D44 0.92709 0.00001 0.00004 0.00013 0.00017 0.92726 D45 3.06810 0.00000 0.00013 0.00016 0.00029 3.06839 D46 0.00070 0.00000 0.00019 0.00030 0.00049 0.00119 D47 3.10162 0.00002 0.00024 0.00064 0.00087 3.10250 D48 -3.10887 -0.00001 -0.00010 -0.00006 -0.00016 -3.10903 D49 -0.00796 0.00000 -0.00005 0.00028 0.00023 -0.00772 D50 0.06566 0.00001 -0.00010 -0.00014 -0.00024 0.06541 D51 -1.86952 0.00000 -0.00034 -0.00023 -0.00056 -1.87009 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007664 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-5.886555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436036 -0.997475 0.177902 2 6 0 -1.886615 0.195893 -0.063674 3 6 0 -2.631966 1.480063 -0.106997 4 6 0 -3.915391 1.644224 0.212752 5 1 0 0.169819 -0.559680 -0.221398 6 1 0 -1.875273 -1.919677 0.210947 7 6 0 -0.415532 0.369481 -0.339739 8 6 0 -1.745772 2.640523 -0.564401 9 1 0 -4.423927 2.597455 0.165436 10 6 0 -0.524384 2.684351 0.318794 11 6 0 0.143456 1.523978 0.426192 12 1 0 -2.276871 3.606755 -0.675625 13 1 0 -0.242924 3.619105 0.780642 14 1 0 1.059011 1.379304 0.988073 15 1 0 -3.490190 -1.140383 0.368705 16 1 0 -4.557097 0.839480 0.545096 17 16 0 -0.383923 0.939538 -2.131679 18 8 0 -1.338075 2.326073 -1.916052 19 8 0 0.998147 1.283869 -2.435722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335796 0.000000 3 C 2.501550 1.485436 0.000000 4 C 3.027917 2.507989 1.332804 0.000000 5 H 2.672375 2.196517 3.467512 4.662040 0.000000 6 H 1.079816 2.133350 3.497414 4.106516 2.493776 7 C 2.493784 1.506794 2.490008 3.765531 1.104527 8 C 3.776574 2.499357 1.530107 2.510742 3.745456 9 H 4.107967 3.501135 2.129298 1.081433 5.587454 10 C 4.150917 2.862583 2.464450 3.548526 3.361169 11 C 3.615681 2.474866 2.826515 4.066233 2.182131 12 H 4.685379 3.487229 2.229854 2.706564 4.853019 13 H 5.146441 3.890112 3.327301 4.208286 4.317023 14 H 4.303582 3.344151 3.851317 5.041427 2.452171 15 H 1.080772 2.131675 2.798138 2.821197 3.752480 16 H 2.829864 2.813588 2.131126 1.081597 4.988877 17 S 3.646554 2.662280 3.073304 4.296999 2.490674 18 O 4.078742 2.875737 2.379614 3.411639 3.670581 19 O 4.881514 3.890007 4.317311 5.593490 2.998004 6 7 8 9 10 6 H 0.000000 7 C 2.770261 0.000000 8 C 4.627457 2.641523 0.000000 9 H 5.186732 4.613707 2.776153 0.000000 10 C 4.799334 2.409177 1.507894 3.903525 0.000000 11 C 3.997544 1.493982 2.407723 4.699077 1.343134 12 H 5.611483 3.749312 1.108170 2.517125 2.216057 13 H 5.802347 3.441672 2.241722 4.347762 1.079949 14 H 4.482993 2.226456 3.444947 5.676551 2.158291 15 H 1.800040 3.497871 4.267192 3.858058 4.840153 16 H 3.862225 4.261031 3.518278 1.803428 4.440443 17 S 3.985866 1.880694 2.684091 4.934274 3.011465 18 O 4.779027 2.676583 1.446394 3.732120 2.405201 19 O 5.052139 2.688445 3.587680 6.155519 3.444824 11 12 13 14 15 11 C 0.000000 12 H 3.377861 0.000000 13 H 2.159742 2.501561 0.000000 14 H 1.083920 4.342527 2.598994 0.000000 15 H 4.506163 5.009799 5.776431 5.237144 0.000000 16 H 4.751617 3.787796 5.137498 5.659356 2.255939 17 S 2.676267 3.580139 3.959997 3.465300 4.497431 18 O 2.885203 2.014980 3.184878 3.882825 4.676326 19 O 2.996449 4.384003 4.163963 3.425666 5.821252 16 17 18 19 16 H 0.000000 17 S 4.958882 0.000000 18 O 4.316168 1.696874 0.000000 19 O 6.320086 1.456408 2.610399 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 -1.803550 2.047275 -0.020171 2 6 0 -1.071749 0.939570 -0.167838 3 6 0 -1.525112 -0.430236 0.185167 4 6 0 -2.755635 -0.765333 0.572325 5 1 0 0.655614 1.959625 -1.062484 6 1 0 -1.457478 3.034279 -0.288610 7 6 0 0.334313 0.963743 -0.708980 8 6 0 -0.400100 -1.458183 0.047695 9 1 0 -3.046492 -1.776065 0.823959 10 6 0 0.172631 -1.354782 -1.343360 11 6 0 0.541761 -0.118756 -1.717515 12 1 0 -0.674963 -2.483827 0.364783 13 1 0 0.279178 -2.251318 -1.935948 14 1 0 1.002456 0.136188 -2.664957 15 1 0 -2.809634 2.048410 0.374624 16 1 0 -3.566639 -0.056252 0.668907 17 16 0 1.367466 0.428695 0.768629 18 8 0 0.614496 -1.073622 1.004127 19 8 0 2.733398 0.272380 0.288088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641169 0.9800067 0.8642548 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2215429689 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001018 -0.000094 0.000326 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340871468813E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 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 -0.000031681 -0.000139209 0.000036480 2 6 0.000006267 0.000078954 0.000030571 3 6 0.000149994 -0.000056578 -0.000066977 4 6 -0.000145160 0.000027356 0.000029839 5 1 0.000026235 -0.000029859 0.000019126 6 1 0.000024482 0.000014624 -0.000021505 7 6 -0.000104262 0.000149405 0.000069480 8 6 -0.000057766 0.000074731 0.000182408 9 1 0.000023807 0.000018561 0.000012719 10 6 -0.000031094 -0.000003407 -0.000031665 11 6 0.000072412 -0.000078763 -0.000011453 12 1 0.000062224 -0.000059071 -0.000061827 13 1 -0.000026382 -0.000000338 -0.000006182 14 1 -0.000042787 -0.000007872 -0.000042487 15 1 -0.000004747 0.000032554 -0.000025622 16 1 0.000023777 -0.000010754 0.000009936 17 16 0.000209514 -0.000018730 -0.000104497 18 8 -0.000066072 0.000049583 -0.000047380 19 8 -0.000088761 -0.000041188 0.000029035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209514 RMS 0.000069164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110885 RMS 0.000030305 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= -7.43D-07 DEPred=-5.89D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.15D-02 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.01581 0.01759 0.01798 0.01815 Eigenvalues --- 0.02036 0.02233 0.02330 0.02863 0.03397 Eigenvalues --- 0.03812 0.04420 0.05287 0.06265 0.06932 Eigenvalues --- 0.07676 0.08105 0.10626 0.12432 0.13130 Eigenvalues --- 0.14348 0.15255 0.15983 0.15999 0.16006 Eigenvalues --- 0.16008 0.16290 0.18463 0.20786 0.21341 Eigenvalues --- 0.25005 0.25720 0.25906 0.31694 0.33718 Eigenvalues --- 0.33912 0.34883 0.35477 0.37213 0.37227 Eigenvalues --- 0.37234 0.37260 0.37651 0.40985 0.42200 Eigenvalues --- 0.42530 0.45661 0.46493 0.54030 0.61220 Eigenvalues --- 0.74201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.96216904D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18996 0.06063 -0.28117 -0.03793 0.06851 Iteration 1 RMS(Cart)= 0.00207331 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52429 0.00009 -0.00007 0.00025 0.00018 2.52447 R2 2.04056 0.00000 0.00000 0.00001 0.00001 2.04057 R3 2.04236 0.00000 -0.00001 -0.00001 -0.00001 2.04235 R4 2.80707 -0.00002 -0.00001 -0.00004 -0.00005 2.80702 R5 2.84743 -0.00002 0.00004 -0.00007 -0.00003 2.84739 R6 2.51864 0.00011 -0.00009 0.00030 0.00022 2.51885 R7 2.89148 -0.00001 0.00005 0.00001 0.00006 2.89154 R8 2.04361 0.00000 -0.00001 0.00001 0.00000 2.04361 R9 2.04392 0.00000 -0.00001 0.00000 -0.00001 2.04391 R10 2.08725 0.00004 -0.00004 0.00005 0.00001 2.08726 R11 2.82322 -0.00008 0.00003 -0.00010 -0.00007 2.82315 R12 3.55400 0.00005 -0.00009 0.00012 0.00003 3.55402 R13 2.84951 -0.00005 0.00007 -0.00001 0.00005 2.84956 R14 2.09414 -0.00008 -0.00003 -0.00016 -0.00020 2.09394 R15 2.73329 0.00006 0.00028 -0.00006 0.00022 2.73351 R16 2.53816 0.00002 0.00017 -0.00011 0.00006 2.53821 R17 2.04081 -0.00001 0.00000 -0.00005 -0.00005 2.04076 R18 2.04831 -0.00006 0.00010 -0.00008 0.00002 2.04833 R19 3.20663 0.00008 0.00028 0.00019 0.00047 3.20710 R20 2.75221 -0.00010 0.00004 -0.00008 -0.00004 2.75217 A1 2.15905 -0.00002 0.00000 -0.00008 -0.00008 2.15897 A2 2.15464 -0.00003 0.00001 -0.00008 -0.00008 2.15456 A3 1.96947 0.00005 0.00000 0.00017 0.00016 1.96963 A4 2.17879 0.00004 -0.00004 0.00013 0.00008 2.17888 A5 2.13840 -0.00003 -0.00001 0.00001 0.00000 2.13840 A6 1.96594 -0.00002 0.00005 -0.00014 -0.00009 1.96585 A7 2.19280 0.00001 -0.00005 0.00006 0.00002 2.19282 A8 1.95386 0.00001 0.00003 -0.00006 -0.00003 1.95383 A9 2.13651 -0.00003 0.00002 -0.00001 0.00001 2.13652 A10 2.15423 -0.00002 0.00000 -0.00005 -0.00005 2.15418 A11 2.15722 -0.00002 -0.00001 -0.00006 -0.00006 2.15716 A12 1.97173 0.00003 0.00001 0.00011 0.00011 1.97185 A13 1.98324 -0.00001 0.00015 0.00005 0.00020 1.98344 A14 1.93948 0.00002 0.00014 0.00032 0.00046 1.93994 A15 1.79866 0.00004 -0.00047 -0.00014 -0.00060 1.79805 A16 1.97888 -0.00001 -0.00005 -0.00017 -0.00022 1.97866 A17 1.92641 -0.00002 0.00001 -0.00013 -0.00012 1.92628 A18 1.82137 0.00000 0.00018 0.00007 0.00025 1.82162 A19 1.89239 -0.00001 -0.00014 -0.00024 -0.00038 1.89201 A20 1.99732 0.00002 -0.00003 0.00013 0.00011 1.99743 A21 1.85222 0.00002 0.00005 0.00023 0.00028 1.85250 A22 2.00605 0.00001 -0.00001 0.00004 0.00004 2.00609 A23 1.90218 -0.00001 -0.00004 0.00013 0.00010 1.90228 A24 1.80375 -0.00004 0.00017 -0.00026 -0.00009 1.80366 A25 2.00918 0.00001 -0.00002 -0.00004 -0.00006 2.00912 A26 2.07916 -0.00003 -0.00002 -0.00006 -0.00008 2.07907 A27 2.19444 0.00002 0.00004 0.00011 0.00016 2.19459 A28 2.02704 -0.00001 0.00008 -0.00005 0.00003 2.02707 A29 2.06992 -0.00002 -0.00006 -0.00002 -0.00008 2.06984 A30 2.18554 0.00002 -0.00001 0.00007 0.00006 2.18560 A31 1.68821 -0.00003 0.00007 -0.00021 -0.00015 1.68807 A32 1.86139 0.00000 0.00032 -0.00013 0.00019 1.86158 A33 1.94652 0.00003 -0.00019 0.00032 0.00013 1.94665 A34 2.04304 -0.00001 -0.00006 0.00003 -0.00003 2.04301 D1 -3.13498 -0.00002 -0.00024 -0.00025 -0.00049 -3.13547 D2 0.01852 -0.00001 0.00001 0.00017 0.00018 0.01870 D3 -0.00182 0.00002 0.00018 0.00018 0.00035 -0.00147 D4 -3.13151 0.00002 0.00042 0.00059 0.00102 -3.13049 D5 0.12028 0.00002 0.00187 0.00239 0.00425 0.12453 D6 -3.02717 0.00001 0.00124 0.00171 0.00295 -3.02422 D7 -3.03219 0.00002 0.00164 0.00200 0.00364 -3.02855 D8 0.10354 0.00001 0.00102 0.00133 0.00234 0.10589 D9 -0.10236 -0.00002 -0.00088 -0.00119 -0.00207 -0.10443 D10 -2.35914 0.00000 -0.00106 -0.00127 -0.00234 -2.36148 D11 1.98233 -0.00003 -0.00109 -0.00141 -0.00250 1.97983 D12 3.04981 -0.00001 -0.00066 -0.00082 -0.00148 3.04834 D13 0.79304 0.00000 -0.00084 -0.00090 -0.00175 0.79129 D14 -1.14867 -0.00002 -0.00087 -0.00104 -0.00191 -1.15058 D15 -3.13854 -0.00002 -0.00024 -0.00072 -0.00096 -3.13949 D16 0.00172 0.00001 -0.00029 -0.00009 -0.00038 0.00134 D17 0.00949 -0.00001 0.00044 0.00002 0.00047 0.00996 D18 -3.13344 0.00002 0.00039 0.00065 0.00104 -3.13239 D19 -0.94347 0.00000 -0.00061 -0.00100 -0.00161 -0.94508 D20 3.07500 -0.00002 -0.00046 -0.00095 -0.00142 3.07358 D21 1.09778 0.00000 -0.00069 -0.00085 -0.00154 1.09624 D22 2.19248 -0.00001 -0.00121 -0.00165 -0.00286 2.18962 D23 -0.07223 -0.00003 -0.00106 -0.00160 -0.00267 -0.07490 D24 -2.04945 -0.00001 -0.00129 -0.00150 -0.00279 -2.05224 D25 -0.88541 -0.00001 0.00014 0.00008 0.00021 -0.88520 D26 2.29366 -0.00002 0.00003 -0.00009 -0.00006 2.29360 D27 3.13868 0.00001 -0.00015 -0.00013 -0.00028 3.13841 D28 0.03457 0.00000 -0.00025 -0.00030 -0.00055 0.03402 D29 1.04174 0.00004 -0.00025 0.00008 -0.00017 1.04157 D30 -2.06237 0.00004 -0.00036 -0.00008 -0.00044 -2.06281 D31 1.02211 0.00000 0.00026 0.00005 0.00031 1.02242 D32 3.02738 0.00002 0.00017 0.00027 0.00044 3.02783 D33 -3.13747 -0.00001 0.00017 -0.00004 0.00013 -3.13734 D34 -1.13220 0.00001 0.00008 0.00019 0.00027 -1.13193 D35 -1.00565 -0.00003 0.00023 -0.00028 -0.00005 -1.00570 D36 0.99962 -0.00002 0.00014 -0.00005 0.00009 0.99970 D37 0.91281 -0.00001 -0.00015 0.00018 0.00004 0.91285 D38 -2.25794 0.00000 0.00014 0.00033 0.00047 -2.25747 D39 -3.11051 0.00002 -0.00030 0.00018 -0.00012 -3.11063 D40 0.00193 0.00003 -0.00002 0.00033 0.00031 0.00224 D41 -1.09607 -0.00002 -0.00011 -0.00003 -0.00015 -1.09622 D42 2.01637 -0.00001 0.00017 0.00011 0.00028 2.01665 D43 -1.10742 0.00000 0.00026 -0.00017 0.00009 -1.10733 D44 0.92726 0.00000 0.00011 -0.00027 -0.00016 0.92710 D45 3.06839 -0.00002 0.00018 -0.00030 -0.00012 3.06827 D46 0.00119 0.00000 0.00027 0.00010 0.00037 0.00156 D47 3.10250 0.00001 0.00038 0.00028 0.00066 3.10316 D48 -3.10903 -0.00001 -0.00004 -0.00005 -0.00009 -3.10912 D49 -0.00772 0.00000 0.00008 0.00013 0.00020 -0.00752 D50 0.06541 0.00001 -0.00017 0.00034 0.00017 0.06559 D51 -1.87009 0.00002 -0.00050 0.00050 0.00000 -1.87009 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008748 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.986985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436450 -0.997943 0.175324 2 6 0 -1.886693 0.195824 -0.064043 3 6 0 -2.631926 1.480047 -0.106976 4 6 0 -3.914734 1.644751 0.215440 5 1 0 0.170319 -0.559095 -0.219082 6 1 0 -1.875679 -1.920173 0.207660 7 6 0 -0.415373 0.369713 -0.338550 8 6 0 -1.746024 2.640250 -0.565697 9 1 0 -4.422937 2.598208 0.169113 10 6 0 -0.524971 2.685141 0.317957 11 6 0 0.142919 1.524895 0.426788 12 1 0 -2.277234 3.606170 -0.678058 13 1 0 -0.244111 3.620339 0.779211 14 1 0 1.057964 1.380650 0.989629 15 1 0 -3.490934 -1.141084 0.364076 16 1 0 -4.555887 0.840336 0.549628 17 16 0 -0.383017 0.937972 -2.131062 18 8 0 -1.337826 2.324610 -1.917045 19 8 0 0.999050 1.282265 -2.435061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335893 0.000000 3 C 2.501667 1.485410 0.000000 4 C 3.028327 2.508077 1.332920 0.000000 5 H 2.672712 2.196643 3.467455 4.661910 0.000000 6 H 1.079823 2.133398 3.497485 4.106883 2.494143 7 C 2.493852 1.506776 2.489895 3.765389 1.104532 8 C 3.776539 2.499332 1.530137 2.510876 3.745440 9 H 4.108341 3.501191 2.129372 1.081432 5.587240 10 C 4.152012 2.863025 2.464159 3.547311 3.361087 11 C 3.616778 2.475211 2.826072 4.064921 2.181951 12 H 4.685239 3.487119 2.229875 2.706827 4.852897 13 H 5.147772 3.890560 3.326837 4.206455 4.316944 14 H 4.304849 3.344405 3.850677 5.039528 2.451837 15 H 1.080766 2.131713 2.798234 2.821804 3.752807 16 H 2.830439 2.813643 2.131193 1.081593 4.988622 17 S 3.644690 2.661651 3.073819 4.298678 2.490594 18 O 4.077295 2.875169 2.379986 3.413232 3.670604 19 O 4.880176 3.889677 4.317764 5.594803 2.997994 6 7 8 9 10 6 H 0.000000 7 C 2.770273 0.000000 8 C 4.627348 2.641509 0.000000 9 H 5.187077 4.613511 2.776252 0.000000 10 C 4.800572 2.409196 1.507922 3.901775 0.000000 11 C 3.998906 1.493947 2.407727 4.697386 1.343165 12 H 5.611258 3.749193 1.108066 2.517485 2.216025 13 H 5.803960 3.441699 2.241672 4.345061 1.079922 14 H 4.484771 2.226382 3.444994 5.674149 2.158362 15 H 1.800138 3.497895 4.267046 3.858619 4.841391 16 H 3.862754 4.260775 3.518376 1.803491 4.439061 17 S 3.983296 1.880708 2.684382 4.936409 3.011718 18 O 4.777221 2.676600 1.446511 3.734276 2.405400 19 O 5.050114 2.688625 3.588046 6.157221 3.445259 11 12 13 14 15 11 C 0.000000 12 H 3.377800 0.000000 13 H 2.159833 2.501485 0.000000 14 H 1.083931 4.342542 2.599208 0.000000 15 H 4.507357 5.009544 5.778006 5.238601 0.000000 16 H 4.749999 3.788049 5.135420 5.656931 2.257117 17 S 2.676505 3.580302 3.960313 3.465704 4.495257 18 O 2.885429 2.014937 3.185109 3.883250 4.674443 19 O 2.997000 4.384248 4.164563 3.426610 5.819600 16 17 18 19 16 H 0.000000 17 S 4.960693 0.000000 18 O 4.317807 1.697124 0.000000 19 O 6.321471 1.456387 2.610712 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 -1.800962 2.048771 -0.021119 2 6 0 -1.070921 0.939812 -0.168972 3 6 0 -1.525541 -0.429050 0.185965 4 6 0 -2.757161 -0.762950 0.571061 5 1 0 0.656465 1.956271 -1.067965 6 1 0 -1.453680 3.035064 -0.290634 7 6 0 0.334583 0.961587 -0.711612 8 6 0 -0.400982 -1.457941 0.051538 9 1 0 -3.049083 -1.773202 0.823386 10 6 0 0.171446 -1.358497 -1.339960 11 6 0 0.540928 -0.123563 -1.717469 12 1 0 -0.676247 -2.482499 0.371414 13 1 0 0.277097 -2.256637 -1.930226 14 1 0 1.000960 0.128874 -2.665917 15 1 0 -2.806278 2.051648 0.375598 16 1 0 -3.568028 -0.053304 0.664553 17 16 0 1.367993 0.430072 0.767110 18 8 0 0.614055 -1.071369 1.006868 19 8 0 2.733765 0.271822 0.286812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6641606 0.9800671 0.8640973 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2153387071 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000978 -0.000062 0.000322 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340875950657E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9990 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 0.000013102 -0.000026191 -0.000033691 2 6 -0.000037559 -0.000025527 0.000057541 3 6 0.000014645 -0.000012141 -0.000001979 4 6 0.000014520 0.000010202 0.000009606 5 1 0.000008364 -0.000043976 0.000026689 6 1 0.000017756 0.000022584 -0.000000172 7 6 -0.000082302 0.000122634 0.000037008 8 6 -0.000013612 -0.000001957 0.000103357 9 1 0.000020537 0.000007039 -0.000006422 10 6 -0.000033208 -0.000054930 -0.000035089 11 6 0.000038509 -0.000034413 -0.000003192 12 1 0.000035828 -0.000025429 -0.000066860 13 1 -0.000009966 0.000003355 -0.000004086 14 1 -0.000040146 0.000005619 -0.000056680 15 1 0.000002519 0.000031833 -0.000002334 16 1 0.000022648 -0.000008780 -0.000006373 17 16 0.000156174 0.000069235 -0.000088370 18 8 -0.000035742 -0.000007034 0.000033086 19 8 -0.000092069 -0.000032124 0.000037961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156174 RMS 0.000045437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102888 RMS 0.000024718 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= -4.48D-07 DEPred=-3.99D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.04D-02 DXMaxT set to 2.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.01557 0.01783 0.01798 0.01814 Eigenvalues --- 0.02039 0.02239 0.02363 0.02902 0.03323 Eigenvalues --- 0.04089 0.04425 0.05037 0.06236 0.06742 Eigenvalues --- 0.07682 0.08227 0.10634 0.11996 0.12499 Eigenvalues --- 0.14348 0.15235 0.15990 0.15999 0.16006 Eigenvalues --- 0.16016 0.16297 0.18469 0.20819 0.21367 Eigenvalues --- 0.24869 0.25008 0.26409 0.31652 0.33721 Eigenvalues --- 0.33947 0.34016 0.35076 0.37214 0.37226 Eigenvalues --- 0.37231 0.37251 0.37523 0.41010 0.42200 Eigenvalues --- 0.42581 0.45906 0.46299 0.56650 0.65772 Eigenvalues --- 0.75166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.24051360D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33118 -0.18155 -0.27745 0.02141 0.10641 Iteration 1 RMS(Cart)= 0.00109927 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52447 -0.00005 0.00002 -0.00008 -0.00005 2.52442 R2 2.04057 -0.00001 -0.00001 -0.00002 -0.00002 2.04055 R3 2.04235 -0.00001 -0.00001 -0.00002 -0.00003 2.04232 R4 2.80702 -0.00004 -0.00009 -0.00002 -0.00012 2.80690 R5 2.84739 -0.00003 -0.00001 -0.00009 -0.00009 2.84730 R6 2.51885 -0.00006 0.00003 -0.00010 -0.00008 2.51878 R7 2.89154 -0.00003 0.00000 -0.00008 -0.00008 2.89146 R8 2.04361 0.00000 0.00000 -0.00001 -0.00002 2.04360 R9 2.04391 -0.00001 -0.00002 -0.00001 -0.00003 2.04388 R10 2.08726 0.00004 0.00008 0.00005 0.00013 2.08739 R11 2.82315 -0.00007 -0.00002 -0.00011 -0.00013 2.82302 R12 3.55402 0.00004 -0.00019 0.00054 0.00034 3.55436 R13 2.84956 -0.00007 -0.00001 -0.00008 -0.00009 2.84947 R14 2.09394 -0.00003 -0.00017 0.00002 -0.00015 2.09379 R15 2.73351 -0.00003 0.00006 0.00014 0.00020 2.73371 R16 2.53821 -0.00003 0.00010 -0.00006 0.00005 2.53826 R17 2.04076 0.00000 -0.00002 0.00000 -0.00002 2.04074 R18 2.04833 -0.00006 -0.00006 -0.00006 -0.00012 2.04822 R19 3.20710 -0.00001 0.00037 -0.00029 0.00008 3.20718 R20 2.75217 -0.00010 -0.00009 -0.00007 -0.00016 2.75201 A1 2.15897 -0.00001 -0.00009 -0.00005 -0.00014 2.15883 A2 2.15456 -0.00002 -0.00012 -0.00007 -0.00019 2.15437 A3 1.96963 0.00004 0.00020 0.00012 0.00032 1.96995 A4 2.17888 0.00003 0.00013 0.00000 0.00013 2.17900 A5 2.13840 -0.00001 -0.00005 0.00002 -0.00003 2.13837 A6 1.96585 -0.00002 -0.00009 -0.00002 -0.00011 1.96574 A7 2.19282 0.00001 0.00004 0.00001 0.00005 2.19287 A8 1.95383 0.00001 -0.00001 0.00001 0.00001 1.95383 A9 2.13652 -0.00002 -0.00004 -0.00002 -0.00006 2.13646 A10 2.15418 -0.00001 -0.00008 -0.00003 -0.00012 2.15406 A11 2.15716 -0.00002 -0.00008 -0.00006 -0.00014 2.15702 A12 1.97185 0.00003 0.00016 0.00009 0.00025 1.97210 A13 1.98344 -0.00002 -0.00005 0.00003 -0.00002 1.98342 A14 1.93994 0.00001 0.00014 0.00025 0.00039 1.94033 A15 1.79805 0.00004 0.00005 -0.00010 -0.00005 1.79800 A16 1.97866 0.00000 -0.00019 0.00007 -0.00012 1.97854 A17 1.92628 0.00000 -0.00006 -0.00003 -0.00009 1.92620 A18 1.82162 -0.00002 0.00014 -0.00026 -0.00013 1.82149 A19 1.89201 -0.00001 -0.00011 -0.00003 -0.00015 1.89186 A20 1.99743 0.00002 0.00017 0.00011 0.00028 1.99771 A21 1.85250 0.00003 0.00007 -0.00003 0.00004 1.85255 A22 2.00609 0.00002 0.00002 0.00018 0.00020 2.00628 A23 1.90228 -0.00002 0.00009 -0.00005 0.00004 1.90232 A24 1.80366 -0.00004 -0.00023 -0.00021 -0.00044 1.80322 A25 2.00912 0.00001 -0.00002 0.00002 -0.00001 2.00911 A26 2.07907 -0.00002 -0.00011 0.00001 -0.00011 2.07897 A27 2.19459 0.00001 0.00014 -0.00003 0.00012 2.19471 A28 2.02707 -0.00001 -0.00011 0.00004 -0.00007 2.02700 A29 2.06984 -0.00001 -0.00004 0.00002 -0.00002 2.06982 A30 2.18560 0.00001 0.00016 -0.00007 0.00009 2.18570 A31 1.68807 -0.00003 -0.00015 -0.00012 -0.00027 1.68780 A32 1.86158 -0.00001 0.00015 -0.00017 -0.00003 1.86155 A33 1.94665 0.00003 -0.00005 0.00048 0.00043 1.94708 A34 2.04301 0.00001 -0.00004 0.00016 0.00012 2.04314 D1 -3.13547 0.00000 0.00011 -0.00008 0.00003 -3.13544 D2 0.01870 0.00001 0.00024 0.00027 0.00051 0.01920 D3 -0.00147 -0.00001 0.00000 -0.00019 -0.00019 -0.00167 D4 -3.13049 0.00000 0.00012 0.00015 0.00028 -3.13021 D5 0.12453 0.00001 0.00116 0.00111 0.00227 0.12680 D6 -3.02422 0.00001 0.00071 0.00104 0.00174 -3.02247 D7 -3.02855 0.00000 0.00104 0.00079 0.00183 -3.02671 D8 0.10589 0.00000 0.00059 0.00072 0.00131 0.10720 D9 -0.10443 -0.00001 -0.00059 -0.00066 -0.00125 -0.10568 D10 -2.36148 0.00000 -0.00042 -0.00100 -0.00141 -2.36289 D11 1.97983 0.00000 -0.00065 -0.00075 -0.00140 1.97844 D12 3.04834 -0.00001 -0.00048 -0.00035 -0.00083 3.04751 D13 0.79129 0.00000 -0.00030 -0.00069 -0.00099 0.79030 D14 -1.15058 0.00000 -0.00054 -0.00044 -0.00098 -1.15156 D15 -3.13949 0.00000 -0.00035 0.00014 -0.00020 -3.13970 D16 0.00134 0.00000 -0.00034 0.00002 -0.00032 0.00102 D17 0.00996 0.00000 0.00015 0.00022 0.00037 0.01033 D18 -3.13239 0.00000 0.00015 0.00010 0.00025 -3.13214 D19 -0.94508 0.00000 -0.00049 -0.00037 -0.00086 -0.94594 D20 3.07358 -0.00003 -0.00055 -0.00068 -0.00123 3.07236 D21 1.09624 -0.00001 -0.00040 -0.00046 -0.00086 1.09538 D22 2.18962 0.00001 -0.00092 -0.00044 -0.00136 2.18826 D23 -0.07490 -0.00002 -0.00098 -0.00075 -0.00173 -0.07662 D24 -2.05224 0.00000 -0.00083 -0.00053 -0.00136 -2.05360 D25 -0.88520 -0.00001 -0.00009 0.00027 0.00019 -0.88502 D26 2.29360 -0.00001 -0.00019 0.00047 0.00028 2.29388 D27 3.13841 0.00001 0.00002 -0.00005 -0.00003 3.13838 D28 0.03402 0.00001 -0.00009 0.00015 0.00006 0.03408 D29 1.04157 0.00003 0.00010 0.00012 0.00022 1.04180 D30 -2.06281 0.00003 -0.00001 0.00032 0.00031 -2.06250 D31 1.02242 -0.00001 -0.00004 -0.00022 -0.00026 1.02216 D32 3.02783 0.00001 -0.00011 0.00020 0.00009 3.02791 D33 -3.13734 -0.00001 -0.00010 -0.00026 -0.00036 -3.13770 D34 -1.13193 0.00000 -0.00016 0.00015 -0.00001 -1.13194 D35 -1.00570 -0.00003 -0.00027 -0.00036 -0.00063 -1.00633 D36 0.99970 -0.00002 -0.00033 0.00006 -0.00027 0.99943 D37 0.91285 0.00000 0.00005 -0.00006 -0.00001 0.91284 D38 -2.25747 0.00000 0.00031 -0.00021 0.00010 -2.25737 D39 -3.11063 0.00003 0.00020 0.00021 0.00041 -3.11022 D40 0.00224 0.00003 0.00046 0.00006 0.00052 0.00276 D41 -1.09622 -0.00002 -0.00002 0.00002 0.00000 -1.09622 D42 2.01665 -0.00002 0.00024 -0.00013 0.00011 2.01676 D43 -1.10733 0.00000 -0.00016 -0.00031 -0.00047 -1.10780 D44 0.92710 0.00000 -0.00021 -0.00039 -0.00060 0.92650 D45 3.06827 -0.00001 -0.00027 -0.00032 -0.00060 3.06768 D46 0.00156 0.00000 0.00013 0.00002 0.00015 0.00171 D47 3.10316 -0.00001 0.00024 -0.00019 0.00005 3.10321 D48 -3.10912 0.00000 -0.00014 0.00019 0.00004 -3.10907 D49 -0.00752 0.00000 -0.00003 -0.00002 -0.00006 -0.00758 D50 0.06559 0.00001 0.00028 0.00048 0.00076 0.06635 D51 -1.87009 0.00003 0.00020 0.00060 0.00080 -1.86929 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004403 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.908210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436726 -0.998209 0.173832 2 6 0 -1.886862 0.195753 -0.064159 3 6 0 -2.631953 1.479999 -0.106764 4 6 0 -3.914337 1.645046 0.216990 5 1 0 0.170344 -0.558903 -0.217834 6 1 0 -1.875796 -1.920335 0.205927 7 6 0 -0.415470 0.369833 -0.337886 8 6 0 -1.746258 2.640020 -0.566208 9 1 0 -4.422271 2.598652 0.170974 10 6 0 -0.525315 2.685474 0.317487 11 6 0 0.142640 1.525303 0.427016 12 1 0 -2.277388 3.605772 -0.679600 13 1 0 -0.244693 3.620967 0.778265 14 1 0 1.057574 1.381321 0.989988 15 1 0 -3.491344 -1.141344 0.361746 16 1 0 -4.555210 0.840737 0.551919 17 16 0 -0.382305 0.937414 -2.130786 18 8 0 -1.337967 2.323626 -1.917467 19 8 0 0.999793 1.281750 -2.434189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335865 0.000000 3 C 2.501672 1.485349 0.000000 4 C 3.028531 2.508017 1.332879 0.000000 5 H 2.672678 2.196638 3.467322 4.661661 0.000000 6 H 1.079810 2.133284 3.497402 4.107033 2.493945 7 C 2.493766 1.506726 2.489715 3.765120 1.104600 8 C 3.776390 2.499253 1.530096 2.510765 3.745376 9 H 4.108504 3.501073 2.129264 1.081424 5.586899 10 C 4.152547 2.863245 2.463957 3.546556 3.361026 11 C 3.617367 2.475446 2.825834 4.064175 2.181860 12 H 4.685123 3.487048 2.229971 2.707013 4.852746 13 H 5.148507 3.890820 3.326564 4.205423 4.316918 14 H 4.305624 3.344622 3.850351 5.038549 2.451627 15 H 1.080749 2.131569 2.798123 2.822029 3.752747 16 H 2.830662 2.813474 2.131064 1.081577 4.988223 17 S 3.643974 2.661710 3.074407 4.299773 2.490738 18 O 4.076198 2.874696 2.380074 3.413804 3.670522 19 O 4.879513 3.889628 4.318077 5.595481 2.998036 6 7 8 9 10 6 H 0.000000 7 C 2.770046 0.000000 8 C 4.627074 2.641378 0.000000 9 H 5.187196 4.613137 2.776004 0.000000 10 C 4.801013 2.409102 1.507874 3.900676 0.000000 11 C 3.999423 1.493878 2.407701 4.696387 1.343190 12 H 5.610998 3.748975 1.107987 2.517596 2.216053 13 H 5.804661 3.441631 2.241553 4.343511 1.079913 14 H 4.485570 2.226255 3.444929 5.672863 2.158381 15 H 1.800306 3.497734 4.266748 3.858832 4.841882 16 H 3.862964 4.260393 3.518215 1.803623 4.438250 17 S 3.982145 1.880889 2.684611 4.937523 3.011678 18 O 4.775905 2.676450 1.446619 3.734991 2.405485 19 O 5.049017 2.688689 3.588181 6.157912 3.445013 11 12 13 14 15 11 C 0.000000 12 H 3.377794 0.000000 13 H 2.159910 2.501490 0.000000 14 H 1.083869 4.342543 2.599373 0.000000 15 H 4.507893 5.009311 5.778739 5.239387 0.000000 16 H 4.749108 3.788209 5.134341 5.655747 2.257570 17 S 2.676478 3.580142 3.960173 3.465478 4.494449 18 O 2.885502 2.014628 3.185171 3.883278 4.673100 19 O 2.996752 4.384014 4.164198 3.426111 5.818844 16 17 18 19 16 H 0.000000 17 S 4.961793 0.000000 18 O 4.318272 1.697168 0.000000 19 O 6.322135 1.456302 2.611059 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 -1.799689 2.049496 -0.021370 2 6 0 -1.070667 0.939938 -0.169506 3 6 0 -1.525885 -0.428473 0.186146 4 6 0 -2.757966 -0.761900 0.570034 5 1 0 0.656658 1.954755 -1.070459 6 1 0 -1.451738 3.035360 -0.291538 7 6 0 0.334564 0.960546 -0.712763 8 6 0 -0.401524 -1.457735 0.053375 9 1 0 -3.050211 -1.771954 0.822739 10 6 0 0.171005 -1.360206 -1.338164 11 6 0 0.540686 -0.125796 -1.717275 12 1 0 -0.676618 -2.481736 0.374903 13 1 0 0.276445 -2.259180 -1.927181 14 1 0 1.000758 0.125421 -2.665955 15 1 0 -2.804710 2.053066 0.376046 16 1 0 -3.568709 -0.051951 0.662103 17 16 0 1.368459 0.430616 0.766418 18 8 0 0.613527 -1.070019 1.008392 19 8 0 2.733928 0.271411 0.285832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643871 0.9800844 0.8640093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2174736603 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000460 -0.000015 0.000160 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) = -0.340878872001E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9990 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 0.000000676 -0.000030824 -0.000007214 2 6 0.000009799 -0.000000075 0.000028812 3 6 0.000029889 0.000016978 0.000002193 4 6 -0.000028381 0.000008205 0.000003806 5 1 -0.000011557 -0.000023679 0.000020564 6 1 0.000002268 0.000005714 -0.000002214 7 6 -0.000014928 0.000049299 -0.000019540 8 6 0.000023522 -0.000031842 0.000009904 9 1 0.000003025 0.000003846 -0.000000076 10 6 -0.000012240 -0.000055649 -0.000017576 11 6 -0.000004387 0.000012142 -0.000008623 12 1 0.000003942 0.000006165 -0.000034614 13 1 0.000002805 0.000002333 0.000002774 14 1 -0.000014965 0.000010486 -0.000037382 15 1 -0.000004477 0.000007833 -0.000001278 16 1 0.000003215 -0.000003929 0.000001488 17 16 0.000046072 0.000069795 -0.000017397 18 8 0.000005095 -0.000040862 0.000049758 19 8 -0.000039372 -0.000005935 0.000026617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069795 RMS 0.000023155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053186 RMS 0.000015285 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= -2.92D-07 DEPred=-1.91D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.07D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.01457 0.01722 0.01798 0.01823 Eigenvalues --- 0.02017 0.02168 0.02293 0.02787 0.03322 Eigenvalues --- 0.04194 0.04426 0.04886 0.06179 0.06515 Eigenvalues --- 0.07696 0.08110 0.10131 0.12238 0.12692 Eigenvalues --- 0.14236 0.15423 0.15994 0.15997 0.16004 Eigenvalues --- 0.16037 0.16307 0.18483 0.19940 0.20961 Eigenvalues --- 0.24962 0.25006 0.26690 0.32955 0.33682 Eigenvalues --- 0.33907 0.34798 0.35249 0.37220 0.37225 Eigenvalues --- 0.37237 0.37243 0.37439 0.41075 0.42207 Eigenvalues --- 0.42558 0.45718 0.46252 0.58701 0.66504 Eigenvalues --- 0.73542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.35991279D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61125 -0.53833 -0.22287 0.10533 0.04462 Iteration 1 RMS(Cart)= 0.00090311 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52442 0.00001 0.00001 0.00004 0.00005 2.52447 R2 2.04055 0.00000 -0.00002 -0.00001 -0.00002 2.04052 R3 2.04232 0.00000 -0.00002 0.00001 -0.00001 2.04231 R4 2.80690 0.00001 -0.00007 0.00005 -0.00003 2.80687 R5 2.84730 -0.00001 -0.00006 0.00001 -0.00005 2.84725 R6 2.51878 0.00002 0.00001 0.00005 0.00007 2.51884 R7 2.89146 -0.00001 -0.00007 -0.00001 -0.00008 2.89139 R8 2.04360 0.00000 0.00000 0.00000 0.00000 2.04359 R9 2.04388 0.00000 -0.00002 0.00001 -0.00001 2.04387 R10 2.08739 0.00002 0.00011 0.00000 0.00011 2.08750 R11 2.82302 -0.00004 -0.00010 0.00002 -0.00008 2.82294 R12 3.55436 -0.00001 0.00022 -0.00007 0.00015 3.55451 R13 2.84947 -0.00004 -0.00009 0.00000 -0.00009 2.84938 R14 2.09379 0.00001 -0.00010 0.00007 -0.00003 2.09376 R15 2.73371 -0.00005 0.00018 -0.00019 -0.00001 2.73371 R16 2.53826 -0.00005 -0.00001 0.00007 0.00006 2.53832 R17 2.04074 0.00000 -0.00001 0.00002 0.00001 2.04075 R18 2.04822 -0.00003 -0.00011 0.00000 -0.00011 2.04810 R19 3.20718 -0.00005 0.00001 -0.00015 -0.00014 3.20704 R20 2.75201 -0.00004 -0.00012 0.00006 -0.00005 2.75196 A1 2.15883 0.00000 -0.00010 0.00002 -0.00008 2.15875 A2 2.15437 -0.00001 -0.00013 -0.00001 -0.00014 2.15423 A3 1.96995 0.00001 0.00023 -0.00001 0.00022 1.97018 A4 2.17900 0.00001 0.00011 -0.00004 0.00007 2.17908 A5 2.13837 0.00000 -0.00003 0.00003 -0.00001 2.13837 A6 1.96574 -0.00002 -0.00008 0.00001 -0.00007 1.96567 A7 2.19287 0.00001 0.00005 0.00002 0.00006 2.19293 A8 1.95383 -0.00001 0.00000 -0.00006 -0.00006 1.95378 A9 2.13646 0.00000 -0.00005 0.00004 -0.00001 2.13645 A10 2.15406 0.00000 -0.00008 0.00001 -0.00007 2.15399 A11 2.15702 0.00000 -0.00010 0.00000 -0.00009 2.15693 A12 1.97210 0.00001 0.00018 -0.00001 0.00017 1.97227 A13 1.98342 -0.00002 -0.00008 -0.00005 -0.00013 1.98329 A14 1.94033 0.00001 0.00022 0.00007 0.00028 1.94061 A15 1.79800 0.00003 0.00013 0.00004 0.00017 1.79817 A16 1.97854 0.00001 -0.00007 0.00001 -0.00007 1.97848 A17 1.92620 0.00001 -0.00006 0.00011 0.00005 1.92625 A18 1.82149 -0.00003 -0.00013 -0.00017 -0.00030 1.82119 A19 1.89186 0.00000 -0.00001 -0.00013 -0.00013 1.89173 A20 1.99771 0.00000 0.00022 0.00000 0.00021 1.99792 A21 1.85255 0.00002 -0.00005 0.00012 0.00008 1.85262 A22 2.00628 0.00001 0.00014 0.00004 0.00018 2.00646 A23 1.90232 -0.00002 0.00002 0.00002 0.00003 1.90235 A24 1.80322 -0.00001 -0.00035 -0.00003 -0.00039 1.80283 A25 2.00911 0.00001 0.00002 -0.00003 -0.00002 2.00909 A26 2.07897 0.00000 -0.00008 0.00004 -0.00003 2.07893 A27 2.19471 -0.00001 0.00006 -0.00001 0.00005 2.19476 A28 2.02700 0.00000 -0.00008 0.00000 -0.00008 2.02692 A29 2.06982 0.00000 0.00000 0.00001 0.00001 2.06984 A30 2.18570 0.00000 0.00007 -0.00002 0.00005 2.18575 A31 1.68780 -0.00001 -0.00019 -0.00002 -0.00022 1.68758 A32 1.86155 -0.00001 -0.00006 -0.00017 -0.00022 1.86133 A33 1.94708 0.00001 0.00028 0.00002 0.00030 1.94738 A34 2.04314 0.00002 0.00008 0.00009 0.00017 2.04331 D1 -3.13544 0.00000 -0.00008 -0.00009 -0.00017 -3.13561 D2 0.01920 0.00000 0.00015 0.00015 0.00031 0.01951 D3 -0.00167 0.00000 -0.00001 -0.00013 -0.00015 -0.00181 D4 -3.13021 0.00000 0.00022 0.00011 0.00033 -3.12988 D5 0.12680 0.00000 0.00083 0.00083 0.00166 0.12845 D6 -3.02247 0.00001 0.00066 0.00080 0.00146 -3.02102 D7 -3.02671 0.00000 0.00061 0.00061 0.00122 -3.02549 D8 0.10720 0.00000 0.00044 0.00058 0.00102 0.10823 D9 -0.10568 -0.00001 -0.00052 -0.00060 -0.00112 -0.10681 D10 -2.36289 -0.00001 -0.00054 -0.00063 -0.00117 -2.36406 D11 1.97844 0.00001 -0.00054 -0.00048 -0.00102 1.97741 D12 3.04751 0.00000 -0.00031 -0.00039 -0.00070 3.04681 D13 0.79030 0.00000 -0.00034 -0.00041 -0.00075 0.78955 D14 -1.15156 0.00002 -0.00034 -0.00026 -0.00060 -1.15216 D15 -3.13970 0.00000 -0.00018 0.00005 -0.00013 -3.13983 D16 0.00102 0.00000 -0.00005 0.00002 -0.00003 0.00098 D17 0.01033 0.00000 0.00001 0.00009 0.00009 0.01042 D18 -3.13214 0.00000 0.00013 0.00006 0.00019 -3.13195 D19 -0.94594 0.00000 -0.00027 -0.00049 -0.00075 -0.94669 D20 3.07236 -0.00001 -0.00062 -0.00043 -0.00105 3.07131 D21 1.09538 -0.00001 -0.00028 -0.00046 -0.00074 1.09464 D22 2.18826 0.00001 -0.00043 -0.00052 -0.00095 2.18732 D23 -0.07662 -0.00001 -0.00078 -0.00046 -0.00124 -0.07787 D24 -2.05360 -0.00001 -0.00044 -0.00049 -0.00093 -2.05453 D25 -0.88502 0.00000 0.00008 0.00010 0.00018 -0.88484 D26 2.29388 0.00000 0.00018 0.00023 0.00041 2.29429 D27 3.13838 0.00001 0.00006 0.00011 0.00017 3.13855 D28 0.03408 0.00001 0.00016 0.00024 0.00040 0.03448 D29 1.04180 0.00001 0.00025 0.00009 0.00034 1.04214 D30 -2.06250 0.00002 0.00035 0.00022 0.00057 -2.06193 D31 1.02216 -0.00001 -0.00026 -0.00026 -0.00052 1.02164 D32 3.02791 -0.00001 -0.00005 -0.00029 -0.00033 3.02758 D33 -3.13770 -0.00001 -0.00031 -0.00024 -0.00055 -3.13825 D34 -1.13194 -0.00001 -0.00009 -0.00028 -0.00036 -1.13231 D35 -1.00633 -0.00001 -0.00050 -0.00028 -0.00078 -1.00711 D36 0.99943 -0.00001 -0.00029 -0.00031 -0.00060 0.99883 D37 0.91284 0.00001 -0.00001 0.00017 0.00016 0.91300 D38 -2.25737 0.00000 -0.00001 0.00011 0.00010 -2.25727 D39 -3.11022 0.00002 0.00039 0.00009 0.00047 -3.10975 D40 0.00276 0.00001 0.00039 0.00003 0.00042 0.00317 D41 -1.09622 -0.00001 0.00004 0.00008 0.00012 -1.09610 D42 2.01676 -0.00002 0.00004 0.00002 0.00006 2.01682 D43 -1.10780 0.00000 -0.00041 -0.00022 -0.00063 -1.10844 D44 0.92650 0.00000 -0.00044 -0.00029 -0.00073 0.92577 D45 3.06768 -0.00001 -0.00047 -0.00025 -0.00072 3.06695 D46 0.00171 0.00000 0.00003 -0.00002 0.00002 0.00173 D47 3.10321 -0.00001 -0.00008 -0.00015 -0.00023 3.10298 D48 -3.10907 0.00000 0.00003 0.00005 0.00008 -3.10899 D49 -0.00758 0.00000 -0.00008 -0.00009 -0.00017 -0.00774 D50 0.06635 0.00001 0.00056 0.00038 0.00094 0.06729 D51 -1.86929 0.00003 0.00063 0.00057 0.00121 -1.86809 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003591 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-1.112274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436996 -0.998470 0.172757 2 6 0 -1.887000 0.195672 -0.064179 3 6 0 -2.631996 1.479965 -0.106506 4 6 0 -3.914135 1.645300 0.218217 5 1 0 0.170248 -0.558872 -0.216889 6 1 0 -1.876021 -1.920567 0.204488 7 6 0 -0.415563 0.369867 -0.337460 8 6 0 -1.746441 2.639759 -0.566663 9 1 0 -4.421860 2.599025 0.172433 10 6 0 -0.525575 2.685683 0.317030 11 6 0 0.142486 1.525580 0.427041 12 1 0 -2.277512 3.605418 -0.680960 13 1 0 -0.245052 3.621421 0.777385 14 1 0 1.057474 1.381892 0.989887 15 1 0 -3.491727 -1.141575 0.360035 16 1 0 -4.554797 0.841112 0.553819 17 16 0 -0.381571 0.937121 -2.130532 18 8 0 -1.338137 2.322703 -1.917760 19 8 0 1.000630 1.281843 -2.432892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335893 0.000000 3 C 2.501730 1.485334 0.000000 4 C 3.028783 2.508076 1.332915 0.000000 5 H 2.672601 2.196572 3.467220 4.661532 0.000000 6 H 1.079797 2.133253 3.497403 4.107250 2.493790 7 C 2.493764 1.506702 2.489624 3.765038 1.104658 8 C 3.776284 2.499161 1.530057 2.510753 3.745301 9 H 4.108729 3.501086 2.129252 1.081421 5.586711 10 C 4.152991 2.863381 2.463767 3.546054 3.361008 11 C 3.617902 2.475634 2.825686 4.063756 2.181824 12 H 4.685089 3.487017 2.230069 2.707234 4.852649 13 H 5.149135 3.891012 3.326349 4.204747 4.316932 14 H 4.306408 3.344861 3.850179 5.038031 2.451539 15 H 1.080745 2.131510 2.798083 2.822271 3.752659 16 H 2.830963 2.813478 2.131039 1.081571 4.987986 17 S 3.643684 2.661931 3.075024 4.300831 2.490890 18 O 4.075285 2.874244 2.380110 3.414241 3.670377 19 O 4.879192 3.889598 4.318251 5.596016 2.998072 6 7 8 9 10 6 H 0.000000 7 C 2.769970 0.000000 8 C 4.626881 2.641245 0.000000 9 H 5.187392 4.612976 2.775930 0.000000 10 C 4.801448 2.409037 1.507825 3.899930 0.000000 11 C 3.999978 1.493838 2.407673 4.695781 1.343222 12 H 5.610857 3.748817 1.107970 2.517803 2.216118 13 H 5.805333 3.441592 2.241494 4.342463 1.079919 14 H 4.486477 2.226181 3.444853 5.672102 2.158390 15 H 1.800425 3.497676 4.266529 3.859071 4.842294 16 H 3.863255 4.260247 3.518164 1.803715 4.437696 17 S 3.981467 1.880968 2.684684 4.938573 3.011439 18 O 4.774788 2.676202 1.446617 3.735586 2.405473 19 O 5.048398 2.688520 3.587916 6.158415 3.444145 11 12 13 14 15 11 C 0.000000 12 H 3.377837 0.000000 13 H 2.159972 2.501583 0.000000 14 H 1.083810 4.342571 2.599465 0.000000 15 H 4.508404 5.009184 5.779378 5.240212 0.000000 16 H 4.748583 3.788416 5.133615 5.655103 2.258033 17 S 2.676209 3.579896 3.959808 3.464922 4.494105 18 O 2.885436 2.014313 3.185170 3.883103 4.671994 19 O 2.995836 4.383432 4.163078 3.424712 5.818477 16 17 18 19 16 H 0.000000 17 S 4.962941 0.000000 18 O 4.318648 1.697094 0.000000 19 O 6.322773 1.456274 2.611241 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 -1.799039 2.049933 -0.021442 2 6 0 -1.070610 0.939995 -0.169897 3 6 0 -1.526204 -0.428206 0.186023 4 6 0 -2.758685 -0.761498 0.568867 5 1 0 0.656614 1.953953 -1.071848 6 1 0 -1.450625 3.035589 -0.291723 7 6 0 0.334545 0.959977 -0.713305 8 6 0 -0.401777 -1.457514 0.054643 9 1 0 -3.051092 -1.771476 0.821679 10 6 0 0.171025 -1.361220 -1.336818 11 6 0 0.540847 -0.127117 -1.716908 12 1 0 -0.676604 -2.481200 0.377343 13 1 0 0.276580 -2.260738 -1.924993 14 1 0 1.001291 0.123288 -2.665556 15 1 0 -2.803893 2.053838 0.376381 16 1 0 -3.569477 -0.051462 0.659760 17 16 0 1.368814 0.430986 0.766052 18 8 0 0.613013 -1.068879 1.009558 19 8 0 2.733931 0.270921 0.284836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647267 0.9800887 0.8639227 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2212534276 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 endo product min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 0.000026 0.000084 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) = -0.340880349581E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9990 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 0.000012126 0.000021750 -0.000009284 2 6 0.000006048 -0.000014764 0.000008479 3 6 -0.000034202 0.000020274 0.000013174 4 6 0.000025354 -0.000004038 -0.000005951 5 1 -0.000021592 -0.000003061 0.000010475 6 1 -0.000006219 -0.000002365 0.000001068 7 6 0.000020621 -0.000016753 -0.000029550 8 6 0.000016051 -0.000016739 -0.000012186 9 1 -0.000003872 -0.000002465 -0.000000236 10 6 0.000027173 -0.000059263 0.000003180 11 6 -0.000047417 0.000061670 -0.000010754 12 1 -0.000013528 0.000016768 -0.000000695 13 1 0.000006662 -0.000004286 0.000005618 14 1 0.000004210 0.000009482 -0.000014541 15 1 -0.000002958 -0.000005307 0.000002947 16 1 -0.000003924 0.000001438 0.000001430 17 16 0.000004870 0.000044964 0.000018301 18 8 0.000027640 -0.000053149 0.000011405 19 8 -0.000017044 0.000005847 0.000007121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061670 RMS 0.000020624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069390 RMS 0.000011128 Search for a local minimum. Step number 20 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 20 DE= -1.48D-07 DEPred=-1.11D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.12D-03 DXMaxT set to 2.22D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.01215 0.01641 0.01798 0.01822 Eigenvalues --- 0.01983 0.02106 0.02286 0.02694 0.03357 Eigenvalues --- 0.04262 0.04429 0.04997 0.06180 0.06775 Eigenvalues --- 0.07711 0.07921 0.10201 0.12464 0.12856 Eigenvalues --- 0.14016 0.15411 0.15980 0.15996 0.16004 Eigenvalues --- 0.16015 0.16311 0.18559 0.20098 0.20988 Eigenvalues --- 0.25005 0.25283 0.26590 0.32247 0.33731 Eigenvalues --- 0.33944 0.35085 0.35845 0.37215 0.37226 Eigenvalues --- 0.37237 0.37243 0.38095 0.41073 0.42208 Eigenvalues --- 0.42569 0.45722 0.47118 0.60164 0.65490 Eigenvalues --- 0.71602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.27380564D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36107 -0.33480 -0.14873 0.09579 0.02667 Iteration 1 RMS(Cart)= 0.00033825 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52447 -0.00001 0.00000 -0.00002 -0.00002 2.52445 R2 2.04052 0.00000 -0.00001 0.00000 -0.00001 2.04051 R3 2.04231 0.00000 0.00000 0.00001 0.00001 2.04232 R4 2.80687 0.00001 -0.00001 0.00001 0.00000 2.80688 R5 2.84725 0.00000 -0.00001 0.00000 -0.00001 2.84724 R6 2.51884 -0.00002 0.00000 -0.00003 -0.00003 2.51881 R7 2.89139 0.00000 -0.00004 -0.00001 -0.00005 2.89134 R8 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R9 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R10 2.08750 -0.00001 0.00004 -0.00003 0.00001 2.08751 R11 2.82294 0.00000 -0.00002 0.00001 -0.00001 2.82293 R12 3.55451 -0.00002 0.00007 -0.00002 0.00004 3.55456 R13 2.84938 0.00000 -0.00005 0.00000 -0.00005 2.84933 R14 2.09376 0.00002 0.00001 0.00002 0.00004 2.09380 R15 2.73371 -0.00001 -0.00002 0.00006 0.00005 2.73375 R16 2.53832 -0.00007 0.00001 -0.00009 -0.00008 2.53824 R17 2.04075 0.00000 0.00001 0.00000 0.00001 2.04076 R18 2.04810 -0.00001 -0.00005 0.00001 -0.00004 2.04807 R19 3.20704 -0.00005 -0.00012 -0.00008 -0.00020 3.20684 R20 2.75196 -0.00002 -0.00002 -0.00002 -0.00004 2.75192 A1 2.15875 0.00001 -0.00002 0.00003 0.00001 2.15876 A2 2.15423 0.00000 -0.00005 0.00001 -0.00003 2.15420 A3 1.97018 -0.00001 0.00007 -0.00004 0.00003 1.97020 A4 2.17908 0.00000 0.00002 -0.00004 -0.00002 2.17906 A5 2.13837 0.00001 0.00000 0.00000 0.00000 2.13837 A6 1.96567 0.00000 -0.00002 0.00004 0.00002 1.96569 A7 2.19293 0.00000 0.00002 0.00000 0.00002 2.19295 A8 1.95378 -0.00001 -0.00002 -0.00004 -0.00006 1.95372 A9 2.13645 0.00001 -0.00001 0.00004 0.00004 2.13649 A10 2.15399 0.00000 -0.00002 0.00002 -0.00001 2.15398 A11 2.15693 0.00000 -0.00003 0.00001 -0.00002 2.15691 A12 1.97227 -0.00001 0.00005 -0.00003 0.00002 1.97229 A13 1.98329 -0.00001 -0.00008 -0.00006 -0.00014 1.98315 A14 1.94061 0.00000 0.00005 0.00002 0.00007 1.94068 A15 1.79817 0.00001 0.00016 -0.00003 0.00013 1.79830 A16 1.97848 0.00001 0.00001 0.00004 0.00005 1.97852 A17 1.92625 0.00001 0.00003 0.00009 0.00012 1.92637 A18 1.82119 -0.00002 -0.00015 -0.00007 -0.00022 1.82097 A19 1.89173 0.00000 0.00001 -0.00005 -0.00004 1.89169 A20 1.99792 -0.00001 0.00007 -0.00002 0.00005 1.99797 A21 1.85262 0.00001 -0.00002 -0.00001 -0.00003 1.85260 A22 2.00646 0.00001 0.00007 0.00002 0.00009 2.00655 A23 1.90235 -0.00002 0.00000 0.00001 0.00001 1.90236 A24 1.80283 0.00001 -0.00015 0.00006 -0.00009 1.80274 A25 2.00909 0.00000 0.00000 0.00000 0.00000 2.00910 A26 2.07893 0.00001 0.00000 0.00004 0.00004 2.07897 A27 2.19476 -0.00001 0.00000 -0.00004 -0.00004 2.19472 A28 2.02692 0.00001 -0.00004 0.00005 0.00001 2.02693 A29 2.06984 0.00000 0.00002 0.00000 0.00001 2.06985 A30 2.18575 -0.00001 0.00001 -0.00004 -0.00003 2.18572 A31 1.68758 0.00000 -0.00007 -0.00002 -0.00009 1.68749 A32 1.86133 0.00000 -0.00011 0.00006 -0.00005 1.86128 A33 1.94738 0.00000 0.00011 -0.00004 0.00006 1.94744 A34 2.04331 0.00001 0.00007 0.00005 0.00012 2.04343 D1 -3.13561 0.00000 -0.00003 -0.00004 -0.00007 -3.13568 D2 0.01951 0.00000 0.00007 0.00001 0.00008 0.01958 D3 -0.00181 0.00000 -0.00008 -0.00003 -0.00011 -0.00193 D4 -3.12988 0.00000 0.00001 0.00002 0.00003 -3.12985 D5 0.12845 0.00000 0.00002 0.00046 0.00049 0.12894 D6 -3.02102 0.00000 0.00013 0.00037 0.00050 -3.02051 D7 -3.02549 0.00000 -0.00006 0.00041 0.00035 -3.02514 D8 0.10823 0.00000 0.00004 0.00032 0.00037 0.10859 D9 -0.10681 0.00000 -0.00013 -0.00032 -0.00045 -0.10725 D10 -2.36406 -0.00001 -0.00011 -0.00034 -0.00045 -2.36451 D11 1.97741 0.00001 -0.00003 -0.00025 -0.00029 1.97712 D12 3.04681 0.00000 -0.00005 -0.00027 -0.00032 3.04649 D13 0.78955 -0.00001 -0.00003 -0.00029 -0.00032 0.78923 D14 -1.15216 0.00001 0.00005 -0.00020 -0.00016 -1.15232 D15 -3.13983 0.00000 0.00006 -0.00002 0.00004 -3.13978 D16 0.00098 0.00000 0.00006 0.00000 0.00007 0.00105 D17 0.01042 0.00000 -0.00006 0.00008 0.00002 0.01044 D18 -3.13195 0.00000 -0.00006 0.00010 0.00005 -3.13191 D19 -0.94669 0.00000 -0.00004 -0.00022 -0.00027 -0.94696 D20 3.07131 0.00000 -0.00020 -0.00019 -0.00040 3.07091 D21 1.09464 -0.00001 -0.00005 -0.00024 -0.00030 1.09435 D22 2.18732 0.00000 0.00006 -0.00031 -0.00025 2.18707 D23 -0.07787 0.00000 -0.00010 -0.00028 -0.00038 -0.07825 D24 -2.05453 -0.00001 0.00005 -0.00033 -0.00028 -2.05481 D25 -0.88484 0.00000 0.00004 0.00009 0.00013 -0.88470 D26 2.29429 0.00000 0.00017 0.00017 0.00033 2.29462 D27 3.13855 0.00001 0.00011 0.00012 0.00023 3.13877 D28 0.03448 0.00001 0.00023 0.00020 0.00043 0.03491 D29 1.04214 0.00000 0.00016 0.00003 0.00020 1.04233 D30 -2.06193 0.00001 0.00029 0.00011 0.00040 -2.06153 D31 1.02164 -0.00001 -0.00025 -0.00014 -0.00039 1.02125 D32 3.02758 -0.00001 -0.00019 -0.00018 -0.00036 3.02722 D33 -3.13825 0.00000 -0.00023 -0.00018 -0.00041 -3.13866 D34 -1.13231 -0.00001 -0.00017 -0.00022 -0.00039 -1.13270 D35 -1.00711 0.00000 -0.00030 -0.00012 -0.00043 -1.00754 D36 0.99883 0.00000 -0.00024 -0.00016 -0.00040 0.99843 D37 0.91300 0.00001 0.00005 0.00005 0.00010 0.91309 D38 -2.25727 0.00000 -0.00004 0.00007 0.00003 -2.25724 D39 -3.10975 0.00000 0.00021 -0.00001 0.00020 -3.10954 D40 0.00317 0.00000 0.00013 0.00001 0.00014 0.00331 D41 -1.09610 0.00000 0.00007 0.00008 0.00015 -1.09595 D42 2.01682 0.00000 -0.00002 0.00010 0.00008 2.01690 D43 -1.10844 -0.00001 -0.00027 -0.00016 -0.00043 -1.10886 D44 0.92577 -0.00001 -0.00026 -0.00022 -0.00049 0.92528 D45 3.06695 0.00000 -0.00027 -0.00016 -0.00043 3.06652 D46 0.00173 0.00000 -0.00005 0.00002 -0.00003 0.00170 D47 3.10298 0.00000 -0.00019 -0.00006 -0.00025 3.10273 D48 -3.10899 0.00000 0.00005 -0.00001 0.00004 -3.10895 D49 -0.00774 0.00000 -0.00009 -0.00009 -0.00018 -0.00792 D50 0.06729 0.00001 0.00035 0.00023 0.00058 0.06787 D51 -1.86809 0.00000 0.00047 0.00018 0.00065 -1.86743 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-3.398851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0807 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5067 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5301 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1047 -DE/DX = 0.0 ! ! R11 R(7,11) 1.4938 -DE/DX = 0.0 ! ! R12 R(7,17) 1.881 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5078 -DE/DX = 0.0 ! ! R14 R(8,12) 1.108 -DE/DX = 0.0 ! ! R15 R(8,18) 1.4466 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3432 -DE/DX = -0.0001 ! ! R17 R(10,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6971 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6875 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.4283 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.8828 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8519 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.5194 -DE/DX = 0.0 ! ! A6 A(3,2,7) 112.6248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.6456 -DE/DX = 0.0 ! ! A8 A(2,3,8) 111.9431 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.4096 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4145 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.5829 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0025 -DE/DX = 0.0 ! ! A13 A(2,7,5) 113.6344 -DE/DX = 0.0 ! ! A14 A(2,7,11) 111.189 -DE/DX = 0.0 ! ! A15 A(2,7,17) 103.0274 -DE/DX = 0.0 ! ! A16 A(5,7,11) 113.3584 -DE/DX = 0.0 ! ! A17 A(5,7,17) 110.3658 -DE/DX = 0.0 ! ! A18 A(11,7,17) 104.3467 -DE/DX = 0.0 ! ! A19 A(3,8,10) 108.3882 -DE/DX = 0.0 ! ! A20 A(3,8,12) 114.4724 -DE/DX = 0.0 ! ! A21 A(3,8,18) 106.1476 -DE/DX = 0.0 ! ! A22 A(10,8,12) 114.9616 -DE/DX = 0.0 ! ! A23 A(10,8,18) 108.9969 -DE/DX = 0.0 ! ! A24 A(12,8,18) 103.2947 -DE/DX = 0.0 ! ! A25 A(8,10,11) 115.1125 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.1142 -DE/DX = 0.0 ! ! A27 A(11,10,13) 125.7503 -DE/DX = 0.0 ! ! A28 A(7,11,10) 116.134 -DE/DX = 0.0 ! ! A29 A(7,11,14) 118.5929 -DE/DX = 0.0 ! ! A30 A(10,11,14) 125.2342 -DE/DX = 0.0 ! ! A31 A(7,17,18) 96.6912 -DE/DX = 0.0 ! ! A32 A(7,17,19) 106.6464 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5767 -DE/DX = 0.0 ! ! A34 A(8,18,17) 117.073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6569 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 1.1178 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.1039 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.3292 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 7.3599 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -173.0914 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.3478 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 6.2008 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.1195 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -135.4508 -DE/DX = 0.0 ! ! D11 D(1,2,7,17) 113.2974 -DE/DX = 0.0 ! ! D12 D(3,2,7,5) 174.5692 -DE/DX = 0.0 ! ! D13 D(3,2,7,11) 45.238 -DE/DX = 0.0 ! ! D14 D(3,2,7,17) -66.0139 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) -179.8988 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) 0.0564 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) 0.5971 -DE/DX = 0.0 ! ! D18 D(8,3,4,16) -179.4478 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -54.2415 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 175.9729 -DE/DX = 0.0 ! ! D21 D(2,3,8,18) 62.7185 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) 125.324 -DE/DX = 0.0 ! ! D23 D(4,3,8,12) -4.4615 -DE/DX = 0.0 ! ! D24 D(4,3,8,18) -117.7159 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -50.6973 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 131.4529 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.8254 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) 1.9757 -DE/DX = 0.0 ! ! D29 D(17,7,11,10) 59.71 -DE/DX = 0.0 ! ! D30 D(17,7,11,14) -118.1398 -DE/DX = 0.0 ! ! D31 D(2,7,17,18) 58.5357 -DE/DX = 0.0 ! ! D32 D(2,7,17,19) 173.4676 -DE/DX = 0.0 ! ! D33 D(5,7,17,18) -179.8084 -DE/DX = 0.0 ! ! D34 D(5,7,17,19) -64.8765 -DE/DX = 0.0 ! ! D35 D(11,7,17,18) -57.7031 -DE/DX = 0.0 ! ! D36 D(11,7,17,19) 57.2288 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) 52.3109 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) -129.3321 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) -178.1753 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) 0.1817 -DE/DX = 0.0 ! ! D41 D(18,8,10,11) -62.8019 -DE/DX = 0.0 ! ! D42 D(18,8,10,13) 115.5551 -DE/DX = 0.0 ! ! D43 D(3,8,18,17) -63.5088 -DE/DX = 0.0 ! ! D44 D(10,8,18,17) 53.0428 -DE/DX = 0.0 ! ! D45 D(12,8,18,17) 175.7235 -DE/DX = 0.0 ! ! D46 D(8,10,11,7) 0.0992 -DE/DX = 0.0 ! ! D47 D(8,10,11,14) 177.7876 -DE/DX = 0.0 ! ! D48 D(13,10,11,7) -178.1321 -DE/DX = 0.0 ! ! D49 D(13,10,11,14) -0.4436 -DE/DX = 0.0 ! ! D50 D(7,17,18,8) 3.8553 -DE/DX = 0.0 ! ! D51 D(19,17,18,8) -107.0335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436996 -0.998470 0.172757 2 6 0 -1.887000 0.195672 -0.064179 3 6 0 -2.631996 1.479965 -0.106506 4 6 0 -3.914135 1.645300 0.218217 5 1 0 0.170248 -0.558872 -0.216889 6 1 0 -1.876021 -1.920567 0.204488 7 6 0 -0.415563 0.369867 -0.337460 8 6 0 -1.746441 2.639759 -0.566663 9 1 0 -4.421860 2.599025 0.172433 10 6 0 -0.525575 2.685683 0.317030 11 6 0 0.142486 1.525580 0.427041 12 1 0 -2.277512 3.605418 -0.680960 13 1 0 -0.245052 3.621421 0.777385 14 1 0 1.057474 1.381892 0.989887 15 1 0 -3.491727 -1.141575 0.360035 16 1 0 -4.554797 0.841112 0.553819 17 16 0 -0.381571 0.937121 -2.130532 18 8 0 -1.338137 2.322703 -1.917760 19 8 0 1.000630 1.281843 -2.432892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335893 0.000000 3 C 2.501730 1.485334 0.000000 4 C 3.028783 2.508076 1.332915 0.000000 5 H 2.672601 2.196572 3.467220 4.661532 0.000000 6 H 1.079797 2.133253 3.497403 4.107250 2.493790 7 C 2.493764 1.506702 2.489624 3.765038 1.104658 8 C 3.776284 2.499161 1.530057 2.510753 3.745301 9 H 4.108729 3.501086 2.129252 1.081421 5.586711 10 C 4.152991 2.863381 2.463767 3.546054 3.361008 11 C 3.617902 2.475634 2.825686 4.063756 2.181824 12 H 4.685089 3.487017 2.230069 2.707234 4.852649 13 H 5.149135 3.891012 3.326349 4.204747 4.316932 14 H 4.306408 3.344861 3.850179 5.038031 2.451539 15 H 1.080745 2.131510 2.798083 2.822271 3.752659 16 H 2.830963 2.813478 2.131039 1.081571 4.987986 17 S 3.643684 2.661931 3.075024 4.300831 2.490890 18 O 4.075285 2.874244 2.380110 3.414241 3.670377 19 O 4.879192 3.889598 4.318251 5.596016 2.998072 6 7 8 9 10 6 H 0.000000 7 C 2.769970 0.000000 8 C 4.626881 2.641245 0.000000 9 H 5.187392 4.612976 2.775930 0.000000 10 C 4.801448 2.409037 1.507825 3.899930 0.000000 11 C 3.999978 1.493838 2.407673 4.695781 1.343222 12 H 5.610857 3.748817 1.107970 2.517803 2.216118 13 H 5.805333 3.441592 2.241494 4.342463 1.079919 14 H 4.486477 2.226181 3.444853 5.672102 2.158390 15 H 1.800425 3.497676 4.266529 3.859071 4.842294 16 H 3.863255 4.260247 3.518164 1.803715 4.437696 17 S 3.981467 1.880968 2.684684 4.938573 3.011439 18 O 4.774788 2.676202 1.446617 3.735586 2.405473 19 O 5.048398 2.688520 3.587916 6.158415 3.444145 11 12 13 14 15 11 C 0.000000 12 H 3.377837 0.000000 13 H 2.159972 2.501583 0.000000 14 H 1.083810 4.342571 2.599465 0.000000 15 H 4.508404 5.009184 5.779378 5.240212 0.000000 16 H 4.748583 3.788416 5.133615 5.655103 2.258033 17 S 2.676209 3.579896 3.959808 3.464922 4.494105 18 O 2.885436 2.014313 3.185170 3.883103 4.671994 19 O 2.995836 4.383432 4.163078 3.424712 5.818477 16 17 18 19 16 H 0.000000 17 S 4.962941 0.000000 18 O 4.318648 1.697094 0.000000 19 O 6.322773 1.456274 2.611241 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 -1.799039 2.049933 -0.021442 2 6 0 -1.070610 0.939995 -0.169897 3 6 0 -1.526204 -0.428206 0.186023 4 6 0 -2.758685 -0.761498 0.568867 5 1 0 0.656614 1.953953 -1.071848 6 1 0 -1.450625 3.035589 -0.291723 7 6 0 0.334545 0.959977 -0.713305 8 6 0 -0.401777 -1.457514 0.054643 9 1 0 -3.051092 -1.771476 0.821679 10 6 0 0.171025 -1.361220 -1.336818 11 6 0 0.540847 -0.127117 -1.716908 12 1 0 -0.676604 -2.481200 0.377343 13 1 0 0.276580 -2.260738 -1.924993 14 1 0 1.001291 0.123288 -2.665556 15 1 0 -2.803893 2.053838 0.376381 16 1 0 -3.569477 -0.051462 0.659760 17 16 0 1.368814 0.430986 0.766052 18 8 0 0.613013 -1.068879 1.009558 19 8 0 2.733931 0.270921 0.284836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647267 0.9800887 0.8639227 ********************************************************************** 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 -- -1.17482 -1.11399 -1.04103 -1.01047 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64620 -0.64047 -0.61300 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47776 -0.47415 -0.45599 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00287 0.01383 0.03074 0.04614 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20260 0.20496 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17482 -1.11399 -1.04103 -1.01047 -0.99284 1 1 C 1S 0.05281 -0.11031 -0.32612 -0.15155 0.31606 2 1PX 0.02878 -0.03201 -0.06471 0.01058 0.08159 3 1PY -0.03308 0.05992 0.10817 0.05676 -0.05427 4 1PZ -0.00518 0.00541 0.01443 -0.01595 -0.01911 5 2 C 1S 0.18041 -0.25089 -0.39764 -0.11009 0.27666 6 1PX 0.06384 -0.00894 0.05183 0.14817 0.02915 7 1PY -0.04676 0.06066 -0.05816 0.01219 0.18083 8 1PZ -0.00785 -0.00085 -0.00246 -0.08060 -0.01135 9 3 C 1S 0.15923 -0.29673 -0.21361 -0.32540 -0.26868 10 1PX 0.07401 -0.06128 0.08510 0.13134 0.07637 11 1PY 0.00923 0.00195 -0.11440 0.01279 0.17312 12 1PZ -0.01952 0.01740 0.01835 -0.06997 -0.01999 13 4 C 1S 0.04095 -0.13488 -0.18218 -0.35943 -0.30137 14 1PX 0.03465 -0.07584 -0.05060 -0.09913 -0.09124 15 1PY 0.00746 -0.01700 -0.05138 -0.03614 0.02268 16 1PZ -0.00996 0.02305 0.02732 0.02408 0.02807 17 5 H 1S 0.08823 -0.03355 -0.09777 0.09591 0.10443 18 6 H 1S 0.01855 -0.03358 -0.11815 -0.04117 0.13782 19 7 C 1S 0.28228 -0.14393 -0.20816 0.25208 0.20617 20 1PX 0.01903 0.09727 0.08575 0.03619 -0.06454 21 1PY -0.08805 0.05445 -0.02950 -0.08452 0.06845 22 1PZ 0.04886 0.01658 -0.00574 -0.09620 0.06269 23 8 C 1S 0.22268 -0.32572 0.17624 -0.07243 -0.27396 24 1PX 0.05906 -0.01483 0.15983 0.05486 0.11663 25 1PY 0.08886 -0.07999 0.00104 -0.02278 0.02587 26 1PZ -0.00384 -0.00124 0.10516 -0.16042 0.10213 27 9 H 1S 0.01301 -0.04653 -0.05216 -0.13501 -0.13521 28 10 C 1S 0.19174 -0.22667 0.03524 0.32546 -0.27051 29 1PX 0.00322 0.02629 0.00756 0.05053 0.03507 30 1PY 0.08138 -0.06161 -0.03509 0.13573 -0.00532 31 1PZ 0.05929 -0.06796 0.05444 -0.06004 -0.03372 32 11 C 1S 0.21966 -0.17922 -0.07501 0.44140 -0.09947 33 1PX -0.02099 0.05276 0.02046 -0.02672 0.01941 34 1PY -0.00467 0.03895 -0.05327 -0.04911 0.12495 35 1PZ 0.10009 -0.05910 -0.01432 0.05545 0.00807 36 12 H 1S 0.05725 -0.10948 0.06972 -0.05338 -0.13523 37 13 H 1S 0.04645 -0.06483 0.01626 0.11322 -0.11180 38 14 H 1S 0.05918 -0.04575 -0.03106 0.16768 -0.03110 39 15 H 1S 0.01405 -0.03964 -0.12368 -0.08238 0.10201 40 16 H 1S 0.01163 -0.04425 -0.08568 -0.14382 -0.09392 41 17 S 1S 0.52274 0.27347 0.01957 -0.04689 0.11106 42 1PX 0.08360 0.28349 -0.07687 -0.04401 -0.16367 43 1PY -0.10759 -0.00345 -0.14177 0.07030 -0.05703 44 1PZ -0.16693 -0.05732 0.05569 -0.06085 0.00879 45 1D 0 -0.02317 -0.02163 -0.00836 0.01753 -0.00103 46 1D+1 -0.01769 -0.03894 -0.00028 0.01640 0.01565 47 1D-1 -0.00384 -0.00047 0.00076 -0.00052 -0.01256 48 1D+2 0.03958 0.04550 -0.02102 -0.00597 -0.02508 49 1D-2 0.00327 -0.01216 0.02172 -0.00748 0.01313 50 18 O 1S 0.30166 -0.20413 0.59889 -0.29457 0.33297 51 1PX -0.00410 0.12759 -0.06059 0.04022 0.06331 52 1PY 0.10055 0.02783 0.02215 -0.01395 0.10097 53 1PZ -0.11683 0.09065 -0.11233 0.01399 0.01494 54 19 O 1S 0.39421 0.49871 -0.10806 -0.10961 -0.21238 55 1PX -0.22877 -0.20497 0.02709 0.02811 0.02793 56 1PY 0.01113 0.02721 -0.02792 0.00672 -0.01510 57 1PZ 0.05393 0.07610 -0.00411 -0.02949 -0.01721 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 1 1 C 1S 0.37981 0.24361 -0.05586 -0.21310 -0.22151 2 1PX 0.01243 -0.06668 -0.01656 0.02792 0.19156 3 1PY -0.01920 0.01919 -0.07799 -0.16691 -0.16845 4 1PZ -0.00498 0.01474 0.02988 -0.00416 -0.05557 5 2 C 1S 0.11738 -0.10169 0.10415 0.23464 0.22381 6 1PX -0.14679 -0.18733 -0.07831 -0.05655 0.16077 7 1PY 0.16516 0.12671 -0.14473 -0.24233 0.06167 8 1PZ 0.02590 0.02682 0.09048 0.00995 -0.07146 9 3 C 1S -0.12498 -0.10443 0.13877 0.22592 -0.20157 10 1PX 0.15748 -0.24775 0.08036 0.08791 -0.09508 11 1PY 0.01063 0.03839 0.12894 0.22675 0.13869 12 1PZ -0.05344 0.05087 -0.06764 -0.05688 -0.02927 13 4 C 1S -0.31381 0.27810 -0.15250 -0.18023 0.19340 14 1PX -0.02444 -0.06897 0.06560 0.11169 -0.22107 15 1PY -0.00471 0.03311 0.06342 0.10638 -0.00395 16 1PZ 0.00507 0.01063 -0.03678 -0.04614 0.04626 17 5 H 1S -0.11359 -0.09662 -0.22226 -0.11529 0.07212 18 6 H 1S 0.16837 0.10813 -0.07561 -0.18201 -0.15614 19 7 C 1S -0.27651 -0.22346 -0.27478 -0.11317 0.12884 20 1PX -0.08629 0.05709 -0.04168 -0.16736 -0.20611 21 1PY 0.04261 -0.05868 -0.09543 -0.10480 0.14098 22 1PZ 0.00689 -0.11292 0.21474 -0.10657 0.12256 23 8 C 1S 0.29275 -0.28851 -0.08227 -0.18963 -0.09901 24 1PX 0.07885 0.10306 -0.06623 -0.00951 0.18834 25 1PY -0.08129 -0.01623 0.10099 0.16907 -0.10955 26 1PZ -0.05307 -0.04185 -0.22013 0.08927 -0.13369 27 9 H 1S -0.13671 0.12217 -0.12067 -0.16558 0.14042 28 10 C 1S 0.24747 0.24687 0.21682 -0.10071 0.25162 29 1PX -0.04010 0.11782 -0.02907 0.04021 -0.01294 30 1PY -0.09007 0.10026 -0.04746 0.15608 -0.19329 31 1PZ 0.07405 -0.19263 -0.01275 -0.10998 -0.00828 32 11 C 1S -0.10865 0.31968 -0.17878 0.16362 -0.22790 33 1PX -0.03160 0.02412 -0.05197 -0.03120 -0.09235 34 1PY -0.16092 -0.17500 -0.23457 -0.00446 -0.12047 35 1PZ -0.02988 -0.09922 0.03024 -0.06473 0.08705 36 12 H 1S 0.14705 -0.13483 -0.11568 -0.16320 -0.03240 37 13 H 1S 0.12958 0.13155 0.12291 -0.08547 0.21845 38 14 H 1S -0.06124 0.17656 -0.14296 0.09851 -0.19450 39 15 H 1S 0.16311 0.15452 -0.01641 -0.12142 -0.21809 40 16 H 1S -0.13010 0.17309 -0.07899 -0.10100 0.18438 41 17 S 1S -0.20611 -0.03165 0.33911 -0.31879 -0.13035 42 1PX 0.16882 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28 10 C 1S 1.12568 29 1PX 1.05461 30 1PY 1.05702 31 1PZ 1.03200 32 11 C 1S 1.11027 33 1PX 0.97524 34 1PY 0.95441 35 1PZ 1.02209 36 12 H 1S 0.85072 37 13 H 1S 0.83069 38 14 H 1S 0.84561 39 15 H 1S 0.83487 40 16 H 1S 0.84058 41 17 S 1S 1.85313 42 1PX 0.73962 43 1PY 0.81727 44 1PZ 1.03861 45 1D 0 0.04856 46 1D+1 0.09434 47 1D-1 0.02510 48 1D+2 0.08310 49 1D-2 0.11284 50 18 O 1S 1.87971 51 1PX 1.57559 52 1PY 1.55181 53 1PZ 1.56559 54 19 O 1S 1.88290 55 1PX 1.34879 56 1PY 1.68099 57 1PZ 1.74685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384504 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818497 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838188 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 4.422807 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841007 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.269301 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.062000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850715 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 0.830693 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845610 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840585 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812585 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572701 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 6.659529 Mulliken charges: 1 1 C -0.384504 2 C 0.090259 3 C -0.047507 4 C -0.320789 5 H 0.181503 6 H 0.161812 7 C -0.422807 8 C 0.161629 9 H 0.158993 10 C -0.269301 11 C -0.062000 12 H 0.149285 13 H 0.169307 14 H 0.154390 15 H 0.165131 16 H 0.159415 17 S 1.187415 18 O -0.572701 19 O -0.659529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057562 2 C 0.090259 3 C -0.047507 4 C -0.002381 7 C -0.241304 8 C 0.310914 10 C -0.099994 11 C 0.092390 17 S 1.187415 18 O -0.572701 19 O -0.659529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6571 Y= 1.1128 Z= -0.5409 Tot= 3.8607 N-N= 3.512212534276D+02 E-N=-6.304125088634D+02 KE=-3.450268424648D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174825 -0.998960 2 O -1.113990 -0.984393 3 O -1.041030 -0.953623 4 O -1.010466 -0.991943 5 O -0.992836 -0.952989 6 O -0.904345 -0.877166 7 O -0.867326 -0.847383 8 O -0.801771 -0.734027 9 O -0.784290 -0.744163 10 O -0.712856 -0.711312 11 O -0.646202 -0.616033 12 O -0.640471 -0.560140 13 O -0.613003 -0.600437 14 O -0.600745 -0.537647 15 O -0.560660 -0.515121 16 O -0.549657 -0.451283 17 O -0.531212 -0.498917 18 O -0.525223 -0.499853 19 O -0.509950 -0.482472 20 O -0.484395 -0.402255 21 O -0.477764 -0.417330 22 O -0.474146 -0.393932 23 O -0.455985 -0.424297 24 O -0.436578 -0.417067 25 O -0.410822 -0.334252 26 O -0.400251 -0.294450 27 O -0.386265 -0.372179 28 O -0.366340 -0.359596 29 O -0.324343 -0.278122 30 V -0.011774 -0.278046 31 V -0.002869 -0.160255 32 V 0.013832 -0.209491 33 V 0.030735 -0.194108 34 V 0.046140 -0.141398 35 V 0.055573 -0.241836 36 V 0.111779 -0.210103 37 V 0.114561 -0.160513 38 V 0.126663 -0.216728 39 V 0.130981 -0.218856 40 V 0.135330 -0.214668 41 V 0.146393 -0.230435 42 V 0.184452 -0.243406 43 V 0.188376 -0.243502 44 V 0.194549 -0.178983 45 V 0.198097 -0.200345 46 V 0.202600 -0.147306 47 V 0.204957 -0.166174 48 V 0.205804 -0.227510 49 V 0.208972 -0.166537 50 V 0.211245 -0.219167 51 V 0.213815 -0.220686 52 V 0.215881 -0.261250 53 V 0.217666 -0.247177 54 V 0.226250 -0.246445 55 V 0.226770 -0.129266 56 V 0.231169 -0.117603 57 V 0.265738 -0.035415 Total kinetic energy from orbitals=-3.450268424648D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||alt-DA endo product min||0,1|C,-2.4369962933,-0.9984703903, 0.1727569592|C,-1.8869997525,0.1956721208,-0.064178952|C,-2.6319957335 ,1.4799646377,-0.106505581|C,-3.9141350318,1.6452999666,0.218216888|H, 0.17024839,-0.5588721018,-0.2168888192|H,-1.8760209227,-1.9205667037,0 .2044880929|C,-0.4155632957,0.3698672242,-0.3374600889|C,-1.7464411324 ,2.6397585033,-0.5666632189|H,-4.4218596682,2.5990252052,0.1724325367| C,-0.5255747399,2.685682615,0.3170299591|C,0.1424859727,1.5255795154,0 .4270405726|H,-2.2775115527,3.6054179738,-0.6809596087|H,-0.2450518349 ,3.6214208202,0.7773846907|H,1.0574739663,1.3818920973,0.989886586|H,- 3.49172703,-1.1415746456,0.360035419|H,-4.5547973553,0.8411115318,0.55 38191656|S,-0.3815706921,0.9371214766,-2.1305318933|O,-1.3381367936,2. 322703338,-1.9177602516|O,1.0006300996,1.2818434956,-2.4328916562||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.034088|RMSD=8.343e-009|RMSF=2.06 2e-005|Dipole=-1.0471278,-0.591816,0.9275874|PG=C01 [X(C8H8O2S1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND 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 17:42:25 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 endo product min.chk" ----------------------- alt-DA endo product min ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4369962933,-0.9984703903,0.1727569592 C,0,-1.8869997525,0.1956721208,-0.064178952 C,0,-2.6319957335,1.4799646377,-0.106505581 C,0,-3.9141350318,1.6452999666,0.218216888 H,0,0.17024839,-0.5588721018,-0.2168888192 H,0,-1.8760209227,-1.9205667037,0.2044880929 C,0,-0.4155632957,0.3698672242,-0.3374600889 C,0,-1.7464411324,2.6397585033,-0.5666632189 H,0,-4.4218596682,2.5990252052,0.1724325367 C,0,-0.5255747399,2.685682615,0.3170299591 C,0,0.1424859727,1.5255795154,0.4270405726 H,0,-2.2775115527,3.6054179738,-0.6809596087 H,0,-0.2450518349,3.6214208202,0.7773846907 H,0,1.0574739663,1.3818920973,0.989886586 H,0,-3.49172703,-1.1415746456,0.360035419 H,0,-4.5547973553,0.8411115318,0.5538191656 S,0,-0.3815706921,0.9371214766,-2.1305318933 O,0,-1.3381367936,2.322703338,-1.9177602516 O,0,1.0006300996,1.2818434956,-2.4328916562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0798 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4853 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.5301 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.881 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.5078 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.108 calculate D2E/DX2 analytically ! ! R15 R(8,18) 1.4466 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3432 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6971 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.6875 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.4283 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.8828 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.8519 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 122.5194 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 112.6248 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.6456 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 111.9431 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 122.4096 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4145 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5829 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0025 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 113.6344 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 111.189 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 103.0274 calculate D2E/DX2 analytically ! ! A16 A(5,7,11) 113.3584 calculate D2E/DX2 analytically ! ! A17 A(5,7,17) 110.3658 calculate D2E/DX2 analytically ! ! A18 A(11,7,17) 104.3467 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 108.3882 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 114.4724 calculate D2E/DX2 analytically ! ! A21 A(3,8,18) 106.1476 calculate D2E/DX2 analytically ! ! A22 A(10,8,12) 114.9616 calculate D2E/DX2 analytically ! ! A23 A(10,8,18) 108.9969 calculate D2E/DX2 analytically ! ! A24 A(12,8,18) 103.2947 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 115.1125 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.1142 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 125.7503 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 116.134 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 118.5929 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 125.2342 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 96.6912 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 106.6464 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5767 calculate D2E/DX2 analytically ! ! A34 A(8,18,17) 117.073 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.6569 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 1.1178 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.1039 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.3292 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 7.3599 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -173.0914 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.3478 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 6.2008 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.1195 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -135.4508 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,17) 113.2974 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,5) 174.5692 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,11) 45.238 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,17) -66.0139 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) -179.8988 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) 0.0564 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,9) 0.5971 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,16) -179.4478 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -54.2415 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 175.9729 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,18) 62.7185 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,10) 125.324 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,12) -4.4615 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,18) -117.7159 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -50.6973 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 131.4529 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.8254 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) 1.9757 calculate D2E/DX2 analytically ! ! D29 D(17,7,11,10) 59.71 calculate D2E/DX2 analytically ! ! D30 D(17,7,11,14) -118.1398 calculate D2E/DX2 analytically ! ! D31 D(2,7,17,18) 58.5357 calculate D2E/DX2 analytically ! ! D32 D(2,7,17,19) 173.4676 calculate D2E/DX2 analytically ! ! D33 D(5,7,17,18) -179.8084 calculate D2E/DX2 analytically ! ! D34 D(5,7,17,19) -64.8765 calculate D2E/DX2 analytically ! ! D35 D(11,7,17,18) -57.7031 calculate D2E/DX2 analytically ! ! D36 D(11,7,17,19) 57.2288 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,11) 52.3109 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,13) -129.3321 calculate D2E/DX2 analytically ! ! D39 D(12,8,10,11) -178.1753 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,13) 0.1817 calculate D2E/DX2 analytically ! ! D41 D(18,8,10,11) -62.8019 calculate D2E/DX2 analytically ! ! D42 D(18,8,10,13) 115.5551 calculate D2E/DX2 analytically ! ! D43 D(3,8,18,17) -63.5088 calculate D2E/DX2 analytically ! ! D44 D(10,8,18,17) 53.0428 calculate D2E/DX2 analytically ! ! D45 D(12,8,18,17) 175.7235 calculate D2E/DX2 analytically ! ! D46 D(8,10,11,7) 0.0992 calculate D2E/DX2 analytically ! ! D47 D(8,10,11,14) 177.7876 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,7) -178.1321 calculate D2E/DX2 analytically ! ! D49 D(13,10,11,14) -0.4436 calculate D2E/DX2 analytically ! ! D50 D(7,17,18,8) 3.8553 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,8) -107.0335 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 -2.436996 -0.998470 0.172757 2 6 0 -1.887000 0.195672 -0.064179 3 6 0 -2.631996 1.479965 -0.106506 4 6 0 -3.914135 1.645300 0.218217 5 1 0 0.170248 -0.558872 -0.216889 6 1 0 -1.876021 -1.920567 0.204488 7 6 0 -0.415563 0.369867 -0.337460 8 6 0 -1.746441 2.639759 -0.566663 9 1 0 -4.421860 2.599025 0.172433 10 6 0 -0.525575 2.685683 0.317030 11 6 0 0.142486 1.525580 0.427041 12 1 0 -2.277512 3.605418 -0.680960 13 1 0 -0.245052 3.621421 0.777385 14 1 0 1.057474 1.381892 0.989887 15 1 0 -3.491727 -1.141575 0.360035 16 1 0 -4.554797 0.841112 0.553819 17 16 0 -0.381571 0.937121 -2.130532 18 8 0 -1.338137 2.322703 -1.917760 19 8 0 1.000630 1.281843 -2.432892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335893 0.000000 3 C 2.501730 1.485334 0.000000 4 C 3.028783 2.508076 1.332915 0.000000 5 H 2.672601 2.196572 3.467220 4.661532 0.000000 6 H 1.079797 2.133253 3.497403 4.107250 2.493790 7 C 2.493764 1.506702 2.489624 3.765038 1.104658 8 C 3.776284 2.499161 1.530057 2.510753 3.745301 9 H 4.108729 3.501086 2.129252 1.081421 5.586711 10 C 4.152991 2.863381 2.463767 3.546054 3.361008 11 C 3.617902 2.475634 2.825686 4.063756 2.181824 12 H 4.685089 3.487017 2.230069 2.707234 4.852649 13 H 5.149135 3.891012 3.326349 4.204747 4.316932 14 H 4.306408 3.344861 3.850179 5.038031 2.451539 15 H 1.080745 2.131510 2.798083 2.822271 3.752659 16 H 2.830963 2.813478 2.131039 1.081571 4.987986 17 S 3.643684 2.661931 3.075024 4.300831 2.490890 18 O 4.075285 2.874244 2.380110 3.414241 3.670377 19 O 4.879192 3.889598 4.318251 5.596016 2.998072 6 7 8 9 10 6 H 0.000000 7 C 2.769970 0.000000 8 C 4.626881 2.641245 0.000000 9 H 5.187392 4.612976 2.775930 0.000000 10 C 4.801448 2.409037 1.507825 3.899930 0.000000 11 C 3.999978 1.493838 2.407673 4.695781 1.343222 12 H 5.610857 3.748817 1.107970 2.517803 2.216118 13 H 5.805333 3.441592 2.241494 4.342463 1.079919 14 H 4.486477 2.226181 3.444853 5.672102 2.158390 15 H 1.800425 3.497676 4.266529 3.859071 4.842294 16 H 3.863255 4.260247 3.518164 1.803715 4.437696 17 S 3.981467 1.880968 2.684684 4.938573 3.011439 18 O 4.774788 2.676202 1.446617 3.735586 2.405473 19 O 5.048398 2.688520 3.587916 6.158415 3.444145 11 12 13 14 15 11 C 0.000000 12 H 3.377837 0.000000 13 H 2.159972 2.501583 0.000000 14 H 1.083810 4.342571 2.599465 0.000000 15 H 4.508404 5.009184 5.779378 5.240212 0.000000 16 H 4.748583 3.788416 5.133615 5.655103 2.258033 17 S 2.676209 3.579896 3.959808 3.464922 4.494105 18 O 2.885436 2.014313 3.185170 3.883103 4.671994 19 O 2.995836 4.383432 4.163078 3.424712 5.818477 16 17 18 19 16 H 0.000000 17 S 4.962941 0.000000 18 O 4.318648 1.697094 0.000000 19 O 6.322773 1.456274 2.611241 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 -1.799039 2.049933 -0.021442 2 6 0 -1.070610 0.939995 -0.169897 3 6 0 -1.526204 -0.428206 0.186023 4 6 0 -2.758685 -0.761498 0.568867 5 1 0 0.656614 1.953953 -1.071848 6 1 0 -1.450625 3.035589 -0.291723 7 6 0 0.334545 0.959977 -0.713305 8 6 0 -0.401777 -1.457514 0.054643 9 1 0 -3.051092 -1.771476 0.821679 10 6 0 0.171025 -1.361220 -1.336818 11 6 0 0.540847 -0.127117 -1.716908 12 1 0 -0.676604 -2.481200 0.377343 13 1 0 0.276580 -2.260738 -1.924993 14 1 0 1.001291 0.123288 -2.665556 15 1 0 -2.803893 2.053838 0.376381 16 1 0 -3.569477 -0.051462 0.659760 17 16 0 1.368814 0.430986 0.766052 18 8 0 0.613013 -1.068879 1.009558 19 8 0 2.733931 0.270921 0.284836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647267 0.9800887 0.8639227 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.399690893294 3.873812142816 -0.040519660852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.023158957300 1.776332702301 -0.321058454488 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 -2.884107486448 -0.809191425075 0.351533217260 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 -5.213158770512 -1.439021871051 1.075002392097 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 1.240820339152 3.692435326976 -2.025499087690 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 -2.741283968611 5.736432277640 -0.551275879919 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 0.632198786519 1.814092944889 -1.347951140192 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 -0.759248006869 -2.754302953720 0.103259662495 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 -5.765727786367 -3.347604765947 1.552747517521 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 0.323190357769 -2.572332774751 -2.526220052333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.022052841837 -0.240216130972 -3.244485325508 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 -1.278596378019 -4.688788180903 0.713075265810 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 0.522660446977 -4.272176386532 -3.637710277052 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 1.892165790822 0.232979991208 -5.037170860584 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 -5.298589028311 3.881192036533 0.711256381653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.745334637466 -0.097249779674 1.246765759171 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 2.586684230460 0.814445756856 1.447627555110 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 1.158427220180 -2.019889459638 1.907788562485 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 5.166381567850 0.511965905186 0.538262246072 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 351.2212534276 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 endo 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) = -0.340880349575E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 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 -- -1.17482 -1.11399 -1.04103 -1.01047 -0.99284 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 Alpha occ. eigenvalues -- -0.64620 -0.64047 -0.61300 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52522 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47776 -0.47415 -0.45599 -0.43658 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00287 0.01383 0.03074 0.04614 Alpha virt. eigenvalues -- 0.05557 0.11178 0.11456 0.12666 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20260 0.20496 0.20580 0.20897 Alpha virt. eigenvalues -- 0.21125 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22677 0.23117 0.26574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17482 -1.11399 -1.04103 -1.01047 -0.99284 1 1 C 1S 0.05281 -0.11031 -0.32612 -0.15155 0.31606 2 1PX 0.02878 -0.03201 -0.06471 0.01058 0.08159 3 1PY -0.03308 0.05992 0.10817 0.05676 -0.05427 4 1PZ -0.00518 0.00541 0.01443 -0.01595 -0.01911 5 2 C 1S 0.18041 -0.25089 -0.39764 -0.11009 0.27666 6 1PX 0.06384 -0.00894 0.05183 0.14817 0.02915 7 1PY -0.04676 0.06066 -0.05816 0.01219 0.18083 8 1PZ -0.00785 -0.00085 -0.00246 -0.08060 -0.01135 9 3 C 1S 0.15923 -0.29673 -0.21361 -0.32540 -0.26868 10 1PX 0.07401 -0.06128 0.08510 0.13134 0.07637 11 1PY 0.00923 0.00195 -0.11440 0.01279 0.17312 12 1PZ -0.01952 0.01740 0.01835 -0.06997 -0.01999 13 4 C 1S 0.04095 -0.13488 -0.18218 -0.35943 -0.30137 14 1PX 0.03465 -0.07584 -0.05060 -0.09913 -0.09124 15 1PY 0.00746 -0.01700 -0.05138 -0.03614 0.02268 16 1PZ -0.00996 0.02305 0.02732 0.02408 0.02807 17 5 H 1S 0.08823 -0.03355 -0.09777 0.09591 0.10443 18 6 H 1S 0.01855 -0.03358 -0.11815 -0.04117 0.13782 19 7 C 1S 0.28228 -0.14393 -0.20816 0.25208 0.20617 20 1PX 0.01903 0.09727 0.08575 0.03619 -0.06454 21 1PY -0.08805 0.05445 -0.02950 -0.08452 0.06845 22 1PZ 0.04886 0.01658 -0.00574 -0.09620 0.06269 23 8 C 1S 0.22268 -0.32572 0.17624 -0.07243 -0.27396 24 1PX 0.05906 -0.01483 0.15983 0.05486 0.11663 25 1PY 0.08886 -0.07999 0.00104 -0.02278 0.02587 26 1PZ -0.00384 -0.00124 0.10516 -0.16042 0.10213 27 9 H 1S 0.01301 -0.04653 -0.05216 -0.13501 -0.13521 28 10 C 1S 0.19174 -0.22667 0.03524 0.32546 -0.27051 29 1PX 0.00322 0.02629 0.00756 0.05053 0.03507 30 1PY 0.08138 -0.06161 -0.03509 0.13573 -0.00532 31 1PZ 0.05929 -0.06796 0.05444 -0.06004 -0.03372 32 11 C 1S 0.21966 -0.17922 -0.07501 0.44140 -0.09947 33 1PX -0.02099 0.05276 0.02046 -0.02672 0.01941 34 1PY -0.00467 0.03895 -0.05327 -0.04911 0.12495 35 1PZ 0.10009 -0.05910 -0.01432 0.05545 0.00807 36 12 H 1S 0.05725 -0.10948 0.06971 -0.05338 -0.13523 37 13 H 1S 0.04645 -0.06483 0.01626 0.11322 -0.11180 38 14 H 1S 0.05918 -0.04575 -0.03106 0.16768 -0.03110 39 15 H 1S 0.01405 -0.03964 -0.12368 -0.08238 0.10201 40 16 H 1S 0.01163 -0.04425 -0.08568 -0.14382 -0.09392 41 17 S 1S 0.52274 0.27347 0.01957 -0.04689 0.11106 42 1PX 0.08360 0.28349 -0.07687 -0.04401 -0.16367 43 1PY -0.10759 -0.00345 -0.14177 0.07030 -0.05703 44 1PZ -0.16693 -0.05732 0.05569 -0.06085 0.00879 45 1D 0 -0.02317 -0.02163 -0.00836 0.01753 -0.00103 46 1D+1 -0.01769 -0.03894 -0.00028 0.01640 0.01565 47 1D-1 -0.00384 -0.00047 0.00076 -0.00052 -0.01256 48 1D+2 0.03958 0.04550 -0.02102 -0.00597 -0.02508 49 1D-2 0.00327 -0.01216 0.02172 -0.00748 0.01313 50 18 O 1S 0.30166 -0.20413 0.59889 -0.29457 0.33297 51 1PX -0.00410 0.12759 -0.06059 0.04022 0.06331 52 1PY 0.10055 0.02783 0.02215 -0.01395 0.10097 53 1PZ -0.11683 0.09065 -0.11233 0.01399 0.01494 54 19 O 1S 0.39421 0.49871 -0.10806 -0.10961 -0.21238 55 1PX -0.22877 -0.20497 0.02709 0.02811 0.02793 56 1PY 0.01113 0.02721 -0.02792 0.00672 -0.01510 57 1PZ 0.05393 0.07610 -0.00411 -0.02949 -0.01721 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78429 -0.71286 1 1 C 1S 0.37981 0.24361 -0.05586 -0.21310 -0.22151 2 1PX 0.01243 -0.06668 -0.01656 0.02792 0.19156 3 1PY -0.01920 0.01919 -0.07799 -0.16691 -0.16845 4 1PZ -0.00498 0.01474 0.02988 -0.00416 -0.05557 5 2 C 1S 0.11738 -0.10169 0.10415 0.23464 0.22381 6 1PX -0.14679 -0.18733 -0.07831 -0.05655 0.16077 7 1PY 0.16516 0.12671 -0.14473 -0.24233 0.06167 8 1PZ 0.02590 0.02682 0.09048 0.00995 -0.07146 9 3 C 1S -0.12498 -0.10443 0.13877 0.22592 -0.20157 10 1PX 0.15748 -0.24775 0.08036 0.08791 -0.09508 11 1PY 0.01063 0.03839 0.12894 0.22675 0.13869 12 1PZ -0.05344 0.05087 -0.06764 -0.05688 -0.02927 13 4 C 1S -0.31381 0.27810 -0.15250 -0.18023 0.19340 14 1PX -0.02444 -0.06897 0.06560 0.11169 -0.22107 15 1PY -0.00471 0.03311 0.06342 0.10638 -0.00395 16 1PZ 0.00507 0.01063 -0.03678 -0.04614 0.04626 17 5 H 1S -0.11359 -0.09662 -0.22226 -0.11529 0.07212 18 6 H 1S 0.16837 0.10813 -0.07561 -0.18201 -0.15614 19 7 C 1S -0.27651 -0.22346 -0.27478 -0.11317 0.12884 20 1PX -0.08629 0.05709 -0.04168 -0.16736 -0.20611 21 1PY 0.04261 -0.05868 -0.09543 -0.10480 0.14098 22 1PZ 0.00689 -0.11292 0.21474 -0.10657 0.12256 23 8 C 1S 0.29275 -0.28851 -0.08227 -0.18963 -0.09901 24 1PX 0.07885 0.10306 -0.06623 -0.00951 0.18834 25 1PY -0.08129 -0.01623 0.10099 0.16907 -0.10955 26 1PZ -0.05307 -0.04185 -0.22013 0.08927 -0.13369 27 9 H 1S -0.13671 0.12217 -0.12067 -0.16558 0.14042 28 10 C 1S 0.24747 0.24687 0.21682 -0.10071 0.25162 29 1PX -0.04010 0.11782 -0.02907 0.04021 -0.01294 30 1PY -0.09007 0.10026 -0.04746 0.15608 -0.19329 31 1PZ 0.07405 -0.19263 -0.01275 -0.10998 -0.00828 32 11 C 1S -0.10865 0.31968 -0.17878 0.16362 -0.22790 33 1PX -0.03160 0.02412 -0.05197 -0.03120 -0.09235 34 1PY -0.16092 -0.17500 -0.23457 -0.00446 -0.12047 35 1PZ -0.02988 -0.09922 0.03024 -0.06473 0.08705 36 12 H 1S 0.14705 -0.13483 -0.11568 -0.16320 -0.03240 37 13 H 1S 0.12958 0.13155 0.12291 -0.08547 0.21845 38 14 H 1S -0.06124 0.17656 -0.14296 0.09851 -0.19450 39 15 H 1S 0.16311 0.15452 -0.01641 -0.12142 -0.21809 40 16 H 1S -0.13010 0.17309 -0.07899 -0.10100 0.18438 41 17 S 1S -0.20611 -0.03165 0.33911 -0.31879 -0.13035 42 1PX 0.16882 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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 1.57559 52 1PY 0.00000 1.55181 53 1PZ 0.00000 0.00000 1.56559 54 19 O 1S 0.00000 0.00000 0.00000 1.88290 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34879 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 1.68099 57 1PZ 0.00000 1.74685 Gross orbital populations: 1 1 1 C 1S 1.12112 2 1PX 1.11302 3 1PY 1.07410 4 1PZ 1.07627 5 2 C 1S 1.08864 6 1PX 0.92469 7 1PY 0.94867 8 1PZ 0.94774 9 3 C 1S 1.11194 10 1PX 0.97882 11 1PY 0.97447 12 1PZ 0.98228 13 4 C 1S 1.12099 14 1PX 1.04351 15 1PY 1.14181 16 1PZ 1.01448 17 5 H 1S 0.81850 18 6 H 1S 0.83819 19 7 C 1S 1.13460 20 1PX 1.06555 21 1PY 1.11644 22 1PZ 1.10621 23 8 C 1S 1.09977 24 1PX 0.84774 25 1PY 1.01802 26 1PZ 0.87284 27 9 H 1S 0.84101 28 10 C 1S 1.12568 29 1PX 1.05461 30 1PY 1.05702 31 1PZ 1.03200 32 11 C 1S 1.11027 33 1PX 0.97524 34 1PY 0.95441 35 1PZ 1.02209 36 12 H 1S 0.85072 37 13 H 1S 0.83069 38 14 H 1S 0.84561 39 15 H 1S 0.83487 40 16 H 1S 0.84058 41 17 S 1S 1.85313 42 1PX 0.73962 43 1PY 0.81727 44 1PZ 1.03861 45 1D 0 0.04856 46 1D+1 0.09434 47 1D-1 0.02510 48 1D+2 0.08310 49 1D-2 0.11284 50 18 O 1S 1.87971 51 1PX 1.57559 52 1PY 1.55181 53 1PZ 1.56559 54 19 O 1S 1.88290 55 1PX 1.34879 56 1PY 1.68099 57 1PZ 1.74685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384504 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047507 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818497 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838188 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 4.422807 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841007 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.269301 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.062000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850715 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 0.830693 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845610 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840585 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812585 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572702 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 6.659529 Mulliken charges: 1 1 C -0.384504 2 C 0.090259 3 C -0.047507 4 C -0.320789 5 H 0.181503 6 H 0.161812 7 C -0.422807 8 C 0.161629 9 H 0.158993 10 C -0.269301 11 C -0.062000 12 H 0.149285 13 H 0.169307 14 H 0.154390 15 H 0.165131 16 H 0.159415 17 S 1.187415 18 O -0.572702 19 O -0.659529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057562 2 C 0.090259 3 C -0.047507 4 C -0.002381 7 C -0.241304 8 C 0.310914 10 C -0.099994 11 C 0.092390 17 S 1.187415 18 O -0.572702 19 O -0.659529 APT charges: 1 1 C -0.514676 2 C 0.227598 3 C -0.057908 4 C -0.411137 5 H 0.174003 6 H 0.210539 7 C -0.587232 8 C 0.368108 9 H 0.206527 10 C -0.387688 11 C 0.005155 12 H 0.105455 13 H 0.204251 14 H 0.172487 15 H 0.186275 16 H 0.174669 17 S 1.476312 18 O -0.777564 19 O -0.775161 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117862 2 C 0.227598 3 C -0.057908 4 C -0.029941 7 C -0.413229 8 C 0.473563 10 C -0.183437 11 C 0.177642 17 S 1.476312 18 O -0.777564 19 O -0.775161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6571 Y= 1.1128 Z= -0.5409 Tot= 3.8607 N-N= 3.512212534276D+02 E-N=-6.304125088614D+02 KE=-3.450268424661D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174825 -0.998960 2 O -1.113990 -0.984393 3 O -1.041030 -0.953623 4 O -1.010466 -0.991943 5 O -0.992836 -0.952989 6 O -0.904345 -0.877166 7 O -0.867326 -0.847383 8 O -0.801771 -0.734027 9 O -0.784290 -0.744163 10 O -0.712856 -0.711312 11 O -0.646202 -0.616033 12 O -0.640471 -0.560140 13 O -0.613003 -0.600437 14 O -0.600745 -0.537647 15 O -0.560660 -0.515121 16 O -0.549657 -0.451283 17 O -0.531212 -0.498917 18 O -0.525223 -0.499853 19 O -0.509950 -0.482472 20 O -0.484395 -0.402255 21 O -0.477764 -0.417330 22 O -0.474146 -0.393932 23 O -0.455985 -0.424297 24 O -0.436578 -0.417067 25 O -0.410822 -0.334252 26 O -0.400251 -0.294450 27 O -0.386265 -0.372179 28 O -0.366340 -0.359596 29 O -0.324343 -0.278122 30 V -0.011774 -0.278046 31 V -0.002869 -0.160255 32 V 0.013832 -0.209491 33 V 0.030735 -0.194108 34 V 0.046140 -0.141398 35 V 0.055573 -0.241836 36 V 0.111779 -0.210102 37 V 0.114561 -0.160513 38 V 0.126663 -0.216728 39 V 0.130981 -0.218856 40 V 0.135330 -0.214668 41 V 0.146393 -0.230435 42 V 0.184452 -0.243406 43 V 0.188376 -0.243502 44 V 0.194549 -0.178983 45 V 0.198097 -0.200345 46 V 0.202600 -0.147305 47 V 0.204957 -0.166174 48 V 0.205804 -0.227510 49 V 0.208972 -0.166537 50 V 0.211245 -0.219167 51 V 0.213815 -0.220686 52 V 0.215881 -0.261250 53 V 0.217666 -0.247177 54 V 0.226250 -0.246445 55 V 0.226770 -0.129266 56 V 0.231169 -0.117603 57 V 0.265738 -0.035415 Total kinetic energy from orbitals=-3.450268424661D+01 Exact polarizability: 118.129 7.068 107.610 -5.885 -8.034 57.178 Approx polarizability: 88.048 8.813 85.191 -7.790 -8.357 44.209 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 --- -0.2282 -0.1092 -0.0686 1.5793 2.3076 3.3726 Low frequencies --- 61.5535 114.7310 173.1174 Diagonal vibrational polarizability: 21.0942962 26.0360657 22.2799032 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 -- 61.5535 114.7309 173.1174 Red. masses -- 3.9450 6.6747 5.4244 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3060 3.4176 5.4961 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.26 0.22 0.05 0.19 0.06 -0.01 0.18 2 6 0.01 -0.01 0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.09 3 6 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.01 -0.03 -0.10 4 6 -0.10 -0.06 -0.30 0.02 0.07 0.06 0.10 -0.02 0.21 5 1 -0.05 -0.03 -0.10 0.04 -0.14 -0.22 -0.06 0.03 -0.14 6 1 0.11 0.03 0.34 0.28 0.03 0.22 0.06 0.02 0.28 7 6 -0.02 -0.02 -0.03 0.02 -0.11 -0.15 -0.02 0.03 -0.12 8 6 0.01 0.01 0.09 -0.03 -0.06 -0.05 0.03 0.00 -0.10 9 1 -0.13 -0.07 -0.38 -0.03 0.10 0.09 0.17 -0.02 0.30 10 6 0.02 -0.06 0.09 -0.09 -0.13 -0.07 0.20 0.00 -0.03 11 6 -0.03 -0.07 0.02 -0.03 -0.16 -0.10 0.13 0.01 -0.06 12 1 0.03 0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 -0.12 13 1 0.04 -0.09 0.14 -0.15 -0.15 -0.05 0.35 -0.03 0.03 14 1 -0.04 -0.11 0.00 -0.03 -0.21 -0.12 0.20 -0.01 -0.03 15 1 0.13 0.02 0.36 0.28 0.13 0.36 0.11 -0.03 0.30 16 1 -0.13 -0.08 -0.45 0.06 0.12 0.08 0.12 -0.03 0.37 17 16 0.03 0.05 -0.04 -0.11 0.03 -0.02 -0.10 0.08 -0.04 18 8 -0.02 0.10 0.09 0.06 -0.10 -0.13 -0.15 0.12 0.05 19 8 0.00 -0.02 -0.10 0.01 0.31 0.26 -0.10 -0.25 0.05 4 5 6 A A A Frequencies -- 217.0837 288.5530 300.3914 Red. masses -- 6.8257 8.0471 3.0538 Frc consts -- 0.1895 0.3948 0.1624 IR Inten -- 19.7653 10.7200 2.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.05 0.12 0.19 -0.07 -0.19 -0.11 0.08 2 6 -0.01 -0.01 -0.04 0.02 0.11 0.03 0.00 0.02 -0.01 3 6 -0.04 0.00 -0.07 0.18 0.08 0.10 0.04 0.01 0.02 4 6 -0.03 0.10 0.08 0.16 -0.06 -0.11 -0.04 0.25 -0.04 5 1 0.05 -0.02 0.10 0.08 0.01 -0.03 -0.05 0.03 -0.06 6 1 0.13 0.03 0.12 0.20 0.11 -0.26 -0.41 -0.03 0.10 7 6 0.00 -0.02 0.06 -0.03 0.04 -0.03 -0.03 0.03 -0.04 8 6 -0.07 -0.04 -0.06 0.14 -0.01 0.09 0.01 -0.01 0.03 9 1 -0.09 0.13 0.13 0.23 -0.10 -0.16 -0.27 0.33 0.01 10 6 0.18 -0.04 0.05 0.07 0.00 0.06 0.08 -0.02 0.05 11 6 0.23 -0.03 0.11 -0.08 0.02 -0.02 0.06 -0.02 0.03 12 1 -0.13 -0.03 -0.10 0.01 0.00 0.03 -0.04 0.00 0.03 13 1 0.36 -0.04 0.09 0.13 -0.01 0.10 0.20 -0.04 0.10 14 1 0.47 -0.04 0.23 -0.22 0.03 -0.08 0.15 -0.06 0.07 15 1 0.06 0.07 0.04 0.15 0.35 0.01 -0.16 -0.34 0.16 16 1 0.04 0.17 0.15 0.06 -0.16 -0.22 0.09 0.42 -0.16 17 16 -0.03 -0.13 0.05 -0.20 0.03 0.06 -0.02 0.01 -0.03 18 8 -0.13 -0.05 0.05 0.23 -0.23 0.03 0.12 -0.09 -0.07 19 8 -0.11 0.30 -0.34 -0.29 -0.11 -0.15 -0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 349.0488 362.3154 394.3924 Red. masses -- 3.9292 4.6314 2.7055 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4653 12.1777 5.3278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 2 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 3 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 4 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 5 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 6 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 7 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 8 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 9 1 0.03 -0.17 -0.01 0.29 -0.20 -0.01 -0.37 0.13 -0.05 10 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 11 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 12 1 -0.09 0.05 0.06 -0.20 0.10 0.01 0.09 -0.08 -0.08 13 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 14 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.19 0.16 -0.06 15 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 16 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 17 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 18 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 19 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 10 11 12 A A A Frequencies -- 445.6758 470.3852 529.6851 Red. masses -- 3.3198 3.8463 3.1611 Frc consts -- 0.3885 0.5014 0.5226 IR Inten -- 15.1968 4.2846 20.8906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 2 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 3 6 0.08 0.03 0.22 -0.05 -0.04 0.05 0.07 -0.04 -0.13 4 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 5 1 -0.02 0.04 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 6 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 7 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 8 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 9 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 10 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 11 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 12 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 13 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 14 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 15 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 16 1 0.06 -0.01 0.21 -0.18 -0.08 -0.47 0.15 0.06 0.02 17 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 18 8 -0.12 0.03 0.05 0.05 -0.08 0.13 -0.06 -0.05 0.03 19 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 13 14 15 A A A Frequencies -- 559.9939 609.6130 615.3937 Red. masses -- 2.6944 2.2211 1.6014 Frc consts -- 0.4978 0.4863 0.3573 IR Inten -- 8.0606 10.7176 7.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.01 -0.05 0.04 0.01 -0.02 0.01 0.00 2 6 0.16 -0.02 0.03 -0.05 0.02 0.03 0.01 0.02 0.10 3 6 -0.10 0.06 0.01 -0.04 0.02 0.01 0.03 0.02 0.10 4 6 -0.08 -0.05 0.03 -0.04 0.01 0.01 0.00 0.01 -0.01 5 1 0.17 0.01 -0.02 -0.05 -0.10 -0.01 -0.02 -0.06 0.00 6 1 0.00 -0.01 0.34 0.14 0.09 0.45 0.11 0.05 0.29 7 6 0.15 0.02 -0.01 -0.03 -0.12 -0.01 -0.01 -0.06 0.01 8 6 -0.11 0.07 0.03 0.07 0.09 0.00 0.03 0.04 -0.03 9 1 0.08 -0.13 -0.07 -0.15 -0.06 -0.38 0.11 0.10 0.48 10 6 0.07 0.03 0.10 0.00 0.02 -0.07 0.03 -0.03 -0.06 11 6 -0.06 0.02 -0.07 0.09 -0.03 -0.12 0.02 -0.02 -0.04 12 1 -0.19 0.08 0.00 0.00 0.07 -0.11 0.07 0.03 -0.02 13 1 0.32 -0.04 0.26 -0.22 -0.02 -0.06 0.06 -0.05 -0.01 14 1 -0.27 -0.02 -0.17 0.12 0.02 -0.08 0.09 0.02 0.00 15 1 -0.10 -0.37 -0.36 -0.23 0.00 -0.44 -0.17 -0.03 -0.39 16 1 -0.18 -0.19 0.17 0.05 0.07 0.40 -0.15 -0.08 -0.60 17 16 -0.01 0.04 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.00 18 8 0.00 -0.06 -0.08 0.03 -0.10 0.14 0.00 0.09 -0.03 19 8 -0.03 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4109 699.4786 752.7919 Red. masses -- 2.6751 3.4259 4.6453 Frc consts -- 0.6244 0.9876 1.5510 IR Inten -- 58.2798 41.8467 4.2420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 2 6 0.00 0.02 0.04 0.01 0.02 0.02 0.12 0.04 0.34 3 6 -0.01 0.03 0.01 -0.09 0.03 -0.11 -0.11 -0.07 -0.35 4 6 -0.01 0.00 0.00 -0.05 0.01 0.02 -0.02 0.00 0.03 5 1 0.02 -0.06 0.02 0.25 -0.13 0.34 -0.19 0.05 -0.26 6 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 -0.10 -0.07 -0.41 7 6 0.04 -0.06 0.08 0.13 -0.15 0.23 -0.06 0.07 -0.15 8 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 0.02 0.03 0.02 9 1 0.17 0.06 0.47 0.03 -0.01 0.05 0.09 0.07 0.45 10 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 -0.05 0.03 0.02 11 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 -0.05 12 1 -0.20 -0.04 -0.24 0.10 0.14 0.12 0.05 0.05 0.11 13 1 0.02 -0.02 -0.07 -0.27 -0.01 -0.08 -0.09 0.00 0.06 14 1 -0.11 0.09 -0.04 -0.31 0.21 -0.08 0.31 -0.19 0.05 15 1 0.10 0.02 0.32 0.12 -0.04 0.38 -0.03 0.07 -0.06 16 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 -0.02 0.00 0.01 17 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 0.01 -0.02 0.03 18 8 -0.11 -0.19 0.07 0.09 0.09 0.00 0.08 -0.03 0.07 19 8 0.05 0.01 -0.02 -0.04 0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6482 841.1403 860.3269 Red. masses -- 2.2654 3.9825 1.9121 Frc consts -- 0.8967 1.6601 0.8338 IR Inten -- 11.3645 4.9077 7.3642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 2 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 3 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 4 6 -0.13 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 5 1 0.07 0.07 -0.22 0.04 -0.11 0.09 0.34 -0.06 0.12 6 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 7 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 8 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 9 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 10 6 0.11 -0.07 -0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 11 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 12 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 13 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 14 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 15 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 16 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 17 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1121 947.8030 965.3911 Red. masses -- 1.7852 1.5815 1.5879 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6521 4.3827 1.9361 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 2 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 4 6 -0.04 0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 5 1 -0.13 -0.03 0.03 0.25 0.02 0.04 0.26 0.00 0.12 6 1 -0.13 0.07 0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 7 6 -0.07 -0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 8 6 0.00 -0.17 0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 9 1 0.55 -0.12 -0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 10 6 0.04 0.03 0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 11 6 -0.01 0.04 -0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 12 1 0.13 -0.16 0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 13 1 -0.10 0.16 -0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 14 1 0.16 0.06 0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 15 1 0.03 -0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 16 1 -0.42 -0.40 0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 17 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2303 1030.3018 1041.7799 Red. masses -- 3.5228 1.3597 1.3570 Frc consts -- 2.1902 0.8504 0.8677 IR Inten -- 105.1173 35.2166 108.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.04 2 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 3 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 4 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 5 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 6 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.19 7 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 9 1 0.18 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 10 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 11 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.06 0.03 0.11 13 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 14 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 15 1 -0.01 -0.11 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 16 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.09 -0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4639 1076.8031 1086.3447 Red. masses -- 1.7456 4.2654 1.6064 Frc consts -- 1.1763 2.9139 1.1169 IR Inten -- 36.3552 180.5732 53.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 2 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 3 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 4 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 5 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 6 1 0.02 0.01 0.06 0.10 -0.08 -0.10 -0.05 0.05 0.08 7 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 8 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 9 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 10 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 11 6 0.05 0.00 -0.09 -0.03 0.03 0.02 0.02 -0.03 -0.02 12 1 -0.24 0.19 0.70 -0.15 0.01 0.04 0.00 -0.06 -0.26 13 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 14 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 15 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 16 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 17 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 18 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 19 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 31 32 33 A A A Frequencies -- 1115.4323 1146.6100 1192.3846 Red. masses -- 1.7659 1.1695 1.2257 Frc consts -- 1.2945 0.9059 1.0268 IR Inten -- 89.0691 1.9907 3.3140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 2 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 3 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 5 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 6 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 7 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 8 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 9 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 10 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 11 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 13 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 -0.01 0.06 -0.09 14 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 15 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2863 1230.0123 1262.9691 Red. masses -- 1.9582 2.0933 1.8210 Frc consts -- 1.6567 1.8660 1.7114 IR Inten -- 21.0525 8.1428 42.5998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 2 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 3 6 -0.07 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 4 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 5 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 6 1 0.21 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 7 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 8 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 9 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 10 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 11 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 12 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 13 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 14 1 0.01 0.03 0.01 0.00 -0.06 -0.02 -0.02 -0.53 -0.22 15 1 0.00 0.11 -0.01 0.00 0.00 0.00 0.04 -0.29 0.04 16 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 17 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 19 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3201 1313.6530 1330.6910 Red. masses -- 2.1592 2.4605 1.2076 Frc consts -- 2.1876 2.5017 1.2599 IR Inten -- 13.8086 7.5202 18.6961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.05 0.00 2 6 0.10 0.06 -0.04 -0.15 -0.10 0.07 -0.07 0.01 0.02 3 6 0.03 -0.07 0.00 -0.08 0.17 -0.01 0.03 0.01 -0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.04 0.01 -0.01 5 1 -0.16 0.00 0.06 0.12 -0.03 -0.02 -0.07 0.05 0.06 6 1 -0.09 0.04 0.04 -0.01 0.00 0.00 0.46 -0.17 -0.16 7 6 -0.03 -0.10 -0.02 0.10 -0.04 -0.09 0.05 -0.02 -0.04 8 6 -0.05 0.00 0.08 0.01 -0.08 0.04 -0.02 0.01 0.01 9 1 -0.16 0.05 0.03 0.35 -0.13 -0.07 -0.39 0.16 0.08 10 6 0.07 0.03 -0.16 0.04 0.01 -0.09 0.01 0.00 -0.01 11 6 -0.02 0.13 0.11 -0.02 0.09 0.08 -0.01 0.01 0.02 12 1 -0.10 0.00 0.00 0.12 -0.11 -0.05 0.07 -0.03 -0.03 13 1 -0.19 -0.29 0.35 -0.15 -0.26 0.32 -0.01 -0.02 0.02 14 1 -0.07 -0.62 -0.14 0.00 -0.14 0.00 0.00 0.04 0.02 15 1 -0.02 0.29 -0.04 0.00 -0.25 0.02 -0.01 -0.57 0.08 16 1 -0.16 -0.20 0.09 0.39 0.47 -0.18 -0.24 -0.33 0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2193 1734.0717 1790.7413 Red. masses -- 1.4357 8.5850 9.7852 Frc consts -- 1.5422 15.2098 18.4879 IR Inten -- 48.4746 12.5730 9.0811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 0.00 0.01 0.00 0.28 -0.43 -0.06 2 6 0.07 0.09 -0.04 0.00 -0.02 0.00 -0.37 0.53 0.08 3 6 -0.01 -0.11 0.02 -0.01 0.01 0.00 0.24 0.00 -0.07 4 6 -0.07 0.00 0.02 0.01 0.00 0.00 -0.20 -0.05 0.06 5 1 -0.16 0.06 0.07 -0.07 0.08 0.22 -0.10 0.04 0.05 6 1 0.47 -0.17 -0.16 0.00 0.01 0.00 -0.10 -0.25 0.08 7 6 -0.01 -0.03 0.00 0.01 0.05 -0.01 0.05 -0.02 -0.02 8 6 0.01 0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 0.01 9 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.02 10 6 0.00 0.00 0.00 0.17 0.52 -0.21 0.00 0.01 0.00 11 6 0.00 0.00 0.01 -0.15 -0.55 0.12 0.01 -0.02 0.00 12 1 -0.15 0.06 0.04 -0.07 0.09 0.19 0.02 -0.03 0.01 13 1 0.00 0.01 0.00 -0.05 0.22 0.22 0.00 0.01 0.01 14 1 -0.01 -0.04 -0.01 -0.11 -0.02 0.30 0.00 0.02 0.00 15 1 -0.02 -0.37 0.06 0.00 -0.01 0.00 0.26 0.01 -0.10 16 1 0.22 0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 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 0.01 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 -- 1804.8988 2706.4500 2719.9036 Red. masses -- 9.9173 1.0677 1.0705 Frc consts -- 19.0348 4.6079 4.6661 IR Inten -- 0.7828 56.4716 41.9567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 2 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 6 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.20 0.05 7 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 8 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 9 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.00 10 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 13 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 15 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 16 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -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 -0.01 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 -- 2723.8113 2728.9636 2756.4266 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7833 4.7977 4.8032 IR Inten -- 85.9618 70.5294 107.4417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.03 -0.09 0.03 0.08 0.24 -0.09 -0.03 -0.09 0.03 6 1 -0.03 -0.11 0.03 0.17 0.59 -0.14 0.00 0.01 0.00 7 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 12 1 -0.02 -0.10 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 14 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 15 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 16 1 0.55 -0.43 -0.07 0.11 -0.08 -0.01 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 -- 2773.3687 2781.2519 2789.7464 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5562 176.5015 145.1074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -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 -0.02 0.02 0.03 0.01 -0.01 5 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 6 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 7 6 0.00 0.01 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 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 10 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 13 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 14 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 15 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 16 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 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 -- 1084.106571841.406032089.00785 X 0.99940 -0.01032 -0.03314 Y 0.01006 0.99992 -0.00783 Z 0.03322 0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07989 0.04704 0.04146 Rotational constants (GHZ): 1.66473 0.98009 0.86392 Zero-point vibrational energy 353084.8 (Joules/Mol) 84.38930 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.56 165.07 249.08 312.33 415.16 (Kelvin) 432.20 502.20 521.29 567.44 641.23 676.78 762.10 805.71 877.10 885.41 905.58 1006.39 1083.10 1179.29 1210.21 1237.82 1338.22 1363.68 1388.98 1477.95 1482.37 1498.89 1538.72 1549.28 1563.01 1604.86 1649.71 1715.57 1724.06 1769.71 1817.13 1886.69 1890.05 1914.57 1942.66 2494.94 2576.47 2596.84 3893.97 3913.33 3918.95 3926.37 3965.88 3990.25 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.021 24.315 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138827D-45 -45.857526 -105.590855 Total V=0 0.100042D+17 16.000184 36.841786 Vib (Bot) 0.221837D-59 -59.653967 -137.358335 Vib (Bot) 1 0.335424D+01 0.525594 1.210225 Vib (Bot) 2 0.178332D+01 0.251228 0.578475 Vib (Bot) 3 0.116291D+01 0.065545 0.150922 Vib (Bot) 4 0.912294D+00 -0.039865 -0.091793 Vib (Bot) 5 0.663254D+00 -0.178320 -0.410597 Vib (Bot) 6 0.632957D+00 -0.198626 -0.457353 Vib (Bot) 7 0.528904D+00 -0.276623 -0.636948 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453774D+00 -0.343161 -0.790157 Vib (Bot) 10 0.386127D+00 -0.413269 -0.951588 Vib (Bot) 11 0.358471D+00 -0.445546 -1.025907 Vib (Bot) 12 0.302021D+00 -0.519963 -1.197260 Vib (Bot) 13 0.277545D+00 -0.556667 -1.281773 Vib (Bot) 14 0.242517D+00 -0.615258 -1.416683 Vib (Bot) 15 0.238792D+00 -0.621980 -1.432162 Vib (V=0) 0.159861D+03 2.203743 5.074306 Vib (V=0) 1 0.389130D+01 0.590095 1.358743 Vib (V=0) 2 0.235208D+01 0.371453 0.855302 Vib (V=0) 3 0.176584D+01 0.246951 0.568627 Vib (V=0) 4 0.154033D+01 0.187613 0.431995 Vib (V=0) 5 0.133061D+01 0.124049 0.285634 Vib (V=0) 6 0.130662D+01 0.116149 0.267443 Vib (V=0) 7 0.122783D+01 0.089139 0.205250 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117521D+01 0.070116 0.161448 Vib (V=0) 10 0.113174D+01 0.053746 0.123756 Vib (V=0) 11 0.111522D+01 0.047362 0.109056 Vib (V=0) 12 0.108414D+01 0.035084 0.080785 Vib (V=0) 13 0.107187D+01 0.030141 0.069401 Vib (V=0) 14 0.105571D+01 0.023545 0.054214 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.731017D+06 5.863927 13.502191 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012127 0.000021751 -0.000009281 2 6 0.000006048 -0.000014765 0.000008474 3 6 -0.000034200 0.000020274 0.000013178 4 6 0.000025353 -0.000004039 -0.000005953 5 1 -0.000021592 -0.000003061 0.000010475 6 1 -0.000006220 -0.000002365 0.000001067 7 6 0.000020618 -0.000016753 -0.000029552 8 6 0.000016051 -0.000016738 -0.000012184 9 1 -0.000003871 -0.000002465 -0.000000234 10 6 0.000027173 -0.000059263 0.000003179 11 6 -0.000047418 0.000061669 -0.000010755 12 1 -0.000013528 0.000016768 -0.000000695 13 1 0.000006662 -0.000004287 0.000005618 14 1 0.000004210 0.000009481 -0.000014540 15 1 -0.000002958 -0.000005308 0.000002947 16 1 -0.000003924 0.000001437 0.000001429 17 16 0.000004875 0.000044970 0.000018301 18 8 0.000027642 -0.000053152 0.000011405 19 8 -0.000017048 0.000005845 0.000007121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061669 RMS 0.000020624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069390 RMS 0.000011128 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04409 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08163 0.08477 0.08556 Eigenvalues --- 0.08651 0.09523 0.09725 0.09956 0.10555 Eigenvalues --- 0.10639 0.10684 0.13682 0.14405 0.14869 Eigenvalues --- 0.15877 0.16365 0.19894 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27139 0.27827 Eigenvalues --- 0.28046 0.28221 0.30539 0.32661 0.34457 Eigenvalues --- 0.36094 0.43422 0.48656 0.64688 0.77171 Eigenvalues --- 0.78148 Angle between quadratic step and forces= 71.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053137 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52447 -0.00001 0.00000 -0.00002 -0.00002 2.52445 R2 2.04052 0.00000 0.00000 -0.00001 -0.00001 2.04051 R3 2.04231 0.00000 0.00000 0.00002 0.00002 2.04233 R4 2.80687 0.00001 0.00000 0.00005 0.00005 2.80692 R5 2.84725 0.00000 0.00000 0.00003 0.00003 2.84728 R6 2.51884 -0.00002 0.00000 -0.00004 -0.00004 2.51880 R7 2.89139 0.00000 0.00000 -0.00004 -0.00004 2.89135 R8 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R9 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R10 2.08750 -0.00001 0.00000 -0.00004 -0.00004 2.08746 R11 2.82294 0.00000 0.00000 0.00003 0.00003 2.82298 R12 3.55451 -0.00002 0.00000 -0.00008 -0.00008 3.55444 R13 2.84938 0.00000 0.00000 -0.00001 -0.00001 2.84936 R14 2.09376 0.00002 0.00000 0.00007 0.00007 2.09383 R15 2.73371 -0.00001 0.00000 0.00003 0.00003 2.73373 R16 2.53832 -0.00007 0.00000 -0.00009 -0.00009 2.53823 R17 2.04075 0.00000 0.00000 0.00001 0.00001 2.04077 R18 2.04810 -0.00001 0.00000 0.00000 0.00000 2.04811 R19 3.20704 -0.00005 0.00000 -0.00033 -0.00033 3.20672 R20 2.75196 -0.00002 0.00000 -0.00001 -0.00001 2.75194 A1 2.15875 0.00001 0.00000 0.00008 0.00008 2.15884 A2 2.15423 0.00000 0.00000 0.00003 0.00003 2.15426 A3 1.97018 -0.00001 0.00000 -0.00011 -0.00011 1.97007 A4 2.17908 0.00000 0.00000 -0.00010 -0.00010 2.17898 A5 2.13837 0.00001 0.00000 -0.00002 -0.00002 2.13835 A6 1.96567 0.00000 0.00000 0.00011 0.00011 1.96579 A7 2.19293 0.00000 0.00000 0.00003 0.00003 2.19296 A8 1.95378 -0.00001 0.00000 -0.00013 -0.00013 1.95365 A9 2.13645 0.00001 0.00000 0.00010 0.00010 2.13655 A10 2.15399 0.00000 0.00000 0.00004 0.00004 2.15403 A11 2.15693 0.00000 0.00000 0.00003 0.00003 2.15696 A12 1.97227 -0.00001 0.00000 -0.00007 -0.00007 1.97219 A13 1.98329 -0.00001 0.00000 -0.00025 -0.00025 1.98305 A14 1.94061 0.00000 0.00000 0.00002 0.00002 1.94064 A15 1.79817 0.00001 0.00000 0.00022 0.00022 1.79839 A16 1.97848 0.00001 0.00000 0.00012 0.00012 1.97860 A17 1.92625 0.00001 0.00000 0.00029 0.00029 1.92654 A18 1.82119 -0.00002 0.00000 -0.00040 -0.00040 1.82079 A19 1.89173 0.00000 0.00000 -0.00008 -0.00008 1.89165 A20 1.99792 -0.00001 0.00000 0.00002 0.00002 1.99794 A21 1.85262 0.00001 0.00000 -0.00006 -0.00006 1.85256 A22 2.00646 0.00001 0.00000 0.00009 0.00009 2.00654 A23 1.90235 -0.00002 0.00000 0.00000 -0.00001 1.90235 A24 1.80283 0.00001 0.00000 0.00004 0.00004 1.80287 A25 2.00909 0.00000 0.00000 0.00000 0.00000 2.00909 A26 2.07893 0.00001 0.00000 0.00009 0.00009 2.07902 A27 2.19476 -0.00001 0.00000 -0.00008 -0.00008 2.19467 A28 2.02692 0.00001 0.00000 0.00007 0.00007 2.02699 A29 2.06984 0.00000 0.00000 -0.00001 -0.00001 2.06983 A30 2.18575 -0.00001 0.00000 -0.00007 -0.00007 2.18568 A31 1.68758 0.00000 0.00000 -0.00009 -0.00009 1.68749 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.94738 0.00000 0.00000 -0.00001 -0.00001 1.94737 A34 2.04331 0.00001 0.00000 0.00023 0.00023 2.04353 D1 -3.13561 0.00000 0.00000 -0.00009 -0.00009 -3.13570 D2 0.01951 0.00000 0.00000 0.00002 0.00002 0.01953 D3 -0.00181 0.00000 0.00000 -0.00012 -0.00012 -0.00194 D4 -3.12988 0.00000 0.00000 -0.00001 -0.00001 -3.12989 D5 0.12845 0.00000 0.00000 0.00066 0.00066 0.12912 D6 -3.02102 0.00000 0.00000 0.00067 0.00067 -3.02035 D7 -3.02549 0.00000 0.00000 0.00056 0.00056 -3.02493 D8 0.10823 0.00000 0.00000 0.00056 0.00056 0.10879 D9 -0.10681 0.00000 0.00000 -0.00064 -0.00064 -0.10745 D10 -2.36406 -0.00001 0.00000 -0.00062 -0.00062 -2.36468 D11 1.97741 0.00001 0.00000 -0.00028 -0.00028 1.97713 D12 3.04681 0.00000 0.00000 -0.00054 -0.00054 3.04627 D13 0.78955 -0.00001 0.00000 -0.00051 -0.00051 0.78904 D14 -1.15216 0.00001 0.00000 -0.00018 -0.00018 -1.15234 D15 -3.13983 0.00000 0.00000 0.00009 0.00009 -3.13974 D16 0.00098 0.00000 0.00000 0.00009 0.00009 0.00107 D17 0.01042 0.00000 0.00000 0.00008 0.00008 0.01050 D18 -3.13195 0.00000 0.00000 0.00008 0.00008 -3.13187 D19 -0.94669 0.00000 0.00000 -0.00043 -0.00043 -0.94712 D20 3.07131 0.00000 0.00000 -0.00049 -0.00049 3.07082 D21 1.09464 -0.00001 0.00000 -0.00050 -0.00050 1.09414 D22 2.18732 0.00000 0.00000 -0.00042 -0.00042 2.18690 D23 -0.07787 0.00000 0.00000 -0.00048 -0.00048 -0.07835 D24 -2.05453 -0.00001 0.00000 -0.00050 -0.00050 -2.05503 D25 -0.88484 0.00000 0.00000 0.00025 0.00025 -0.88459 D26 2.29429 0.00000 0.00000 0.00062 0.00062 2.29490 D27 3.13855 0.00001 0.00000 0.00046 0.00046 3.13901 D28 0.03448 0.00001 0.00000 0.00084 0.00084 0.03532 D29 1.04214 0.00000 0.00000 0.00030 0.00030 1.04244 D30 -2.06193 0.00001 0.00000 0.00068 0.00068 -2.06125 D31 1.02164 -0.00001 0.00000 -0.00073 -0.00073 1.02091 D32 3.02758 -0.00001 0.00000 -0.00078 -0.00078 3.02680 D33 -3.13825 0.00000 0.00000 -0.00075 -0.00075 -3.13900 D34 -1.13231 -0.00001 0.00000 -0.00080 -0.00080 -1.13311 D35 -1.00711 0.00000 0.00000 -0.00069 -0.00069 -1.00780 D36 0.99883 0.00000 0.00000 -0.00074 -0.00074 0.99809 D37 0.91300 0.00001 0.00000 0.00019 0.00019 0.91319 D38 -2.25727 0.00000 0.00000 0.00015 0.00015 -2.25712 D39 -3.10975 0.00000 0.00000 0.00021 0.00021 -3.10953 D40 0.00317 0.00000 0.00000 0.00018 0.00018 0.00335 D41 -1.09610 0.00000 0.00000 0.00031 0.00031 -1.09579 D42 2.01682 0.00000 0.00000 0.00027 0.00027 2.01709 D43 -1.10844 -0.00001 0.00000 -0.00072 -0.00072 -1.10916 D44 0.92577 -0.00001 0.00000 -0.00085 -0.00085 0.92492 D45 3.06695 0.00000 0.00000 -0.00073 -0.00073 3.06622 D46 0.00173 0.00000 0.00000 -0.00006 -0.00006 0.00167 D47 3.10298 0.00000 0.00000 -0.00046 -0.00046 3.10252 D48 -3.10899 0.00000 0.00000 -0.00002 -0.00002 -3.10901 D49 -0.00774 0.00000 0.00000 -0.00042 -0.00042 -0.00817 D50 0.06729 0.00001 0.00000 0.00099 0.00099 0.06828 D51 -1.86809 0.00000 0.00000 0.00106 0.00106 -1.86703 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:42:29 2018.